Solution structure of a last generation P2-P4 macrocyclic inhibitor
TGRDKNQVEG EVQVVSTATQ SFLATCVNGV CWTVYHGAGS KTLAGPKGPI TQMYTNVDQD LVGWQAPPGA RSLTPCTCGS SDLYLVTRHA DVIPVRRRGD SRGSLLSPRP VSYLKGSSGG PLLCPSGHAV GIFRAAVCTR GVAKAVDFVP VESMETTMRA SKKKK
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | na | sing | 1:CYS76:SG | 3:ZN1:ZN |
2 | na | sing | 1:CYS78:SG | 3:ZN1:ZN |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 79.5 % (1430 of 1798) | 81.6 % (757 of 928) | 75.9 % (535 of 705) | 83.6 % (138 of 165) |
Backbone | 86.5 % (837 of 968) | 91.1 % (307 of 337) | 82.8 % (395 of 477) | 87.7 % (135 of 154) |
Sidechain | 72.3 % (706 of 977) | 76.1 % (450 of 591) | 67.5 % (253 of 375) | 27.3 % (3 of 11) |
Aromatic | 61.2 % (60 of 98) | 79.6 % (39 of 49) | 40.4 % (19 of 47) | 100.0 % (2 of 2) |
Methyl | 90.9 % (169 of 186) | 92.5 % (86 of 93) | 89.2 % (83 of 93) |
1. entity 1
TGRDKNQVEG EVQVVSTATQ SFLATCVNGV CWTVYHGAGS KTLAGPKGPI TQMYTNVDQD LVGWQAPPGA RSLTPCTCGS SDLYLVTRHA DVIPVRRRGD SRGSLLSPRP VSYLKGSSGG PLLCPSGHAV GIFRAAVCTR GVAKAVDFVP VESMETTMRA SKKKKSolvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HCV NS3 protease | [U-99% 15N] | 500 uM | |
2 | P2P4M | NA | 500 uM | |
3 | sodium chloride | NA | 100 mM | |
4 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
5 | DTT | NA | 1 mM | |
6 | sodium azide | NA | 0.01 % |
Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
8 | P2P4M | NA | 500 uM | |
9 | sodium chloride | NA | 100 mM | |
10 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
11 | DTT | NA | 1 mM | |
12 | sodium azide | NA | 0.01 % |
Solvent system 100% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
14 | P2P4M | NA | 500 uM | |
15 | sodium chloride | NA | 100 mM | |
16 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
17 | DTT | NA | 1 mM | |
18 | sodium azide | NA | 0.01 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | na | direct | 1.0 |
15N | liquid anhydrous ammonia | nitrogen | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | na | direct | 1.0 |
15N | liquid anhydrous ammonia | nitrogen | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | na | direct | 1.0 |
15N | liquid anhydrous ammonia | nitrogen | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | na | direct | 1.0 |
15N | liquid anhydrous ammonia | nitrogen | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HCV NS3 protease | [U-99% 15N] | 500 uM | |
2 | P2P4M | NA | 500 uM | |
3 | sodium chloride | NA | 100 mM | |
4 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
5 | DTT | NA | 1 mM | |
6 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
8 | P2P4M | NA | 500 uM | |
9 | sodium chloride | NA | 100 mM | |
10 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
11 | DTT | NA | 1 mM | |
12 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
14 | P2P4M | NA | 500 uM | |
15 | sodium chloride | NA | 100 mM | |
16 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
17 | DTT | NA | 1 mM | |
18 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
8 | P2P4M | NA | 500 uM | |
9 | sodium chloride | NA | 100 mM | |
10 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
11 | DTT | NA | 1 mM | |
12 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
8 | P2P4M | NA | 500 uM | |
9 | sodium chloride | NA | 100 mM | |
10 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
11 | DTT | NA | 1 mM | |
12 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
8 | P2P4M | NA | 500 uM | |
9 | sodium chloride | NA | 100 mM | |
10 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
11 | DTT | NA | 1 mM | |
12 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
14 | P2P4M | NA | 500 uM | |
15 | sodium chloride | NA | 100 mM | |
16 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
17 | DTT | NA | 1 mM | |
18 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
8 | P2P4M | NA | 500 uM | |
9 | sodium chloride | NA | 100 mM | |
10 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
11 | DTT | NA | 1 mM | |
12 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
8 | P2P4M | NA | 500 uM | |
9 | sodium chloride | NA | 100 mM | |
10 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
11 | DTT | NA | 1 mM | |
12 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HCV NS3 protease | [U-99% 15N] | 500 uM | |
2 | P2P4M | NA | 500 uM | |
3 | sodium chloride | NA | 100 mM | |
4 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
5 | DTT | NA | 1 mM | |
6 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
8 | P2P4M | NA | 500 uM | |
9 | sodium chloride | NA | 100 mM | |
10 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
11 | DTT | NA | 1 mM | |
12 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HCV NS3 protease | [U-99% 15N] | 500 uM | |
2 | P2P4M | NA | 500 uM | |
3 | sodium chloride | NA | 100 mM | |
4 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
5 | DTT | NA | 1 mM | |
6 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
8 | P2P4M | NA | 500 uM | |
9 | sodium chloride | NA | 100 mM | |
10 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
11 | DTT | NA | 1 mM | |
12 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
14 | P2P4M | NA | 500 uM | |
15 | sodium chloride | NA | 100 mM | |
16 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
17 | DTT | NA | 1 mM | |
18 | sodium azide | NA | 0.01 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 (±0.01) atm, Temperature 308 (±0.2) K, pH 6.8 (±0.1), Details 500 uM [U-99% 15N] [U-99% 13C] HCV NS3 protease, 500 uM NA P2P4M, 100 mM NA sodium chloride, 0.3 % deuterated n-octyl beta-D-glucopyranoside, 1 mM NA DTT, 0.01 % NA sodium azide, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | HCV NS3 protease | [U-99% 15N] [U-99% 13C] | 500 uM | |
14 | P2P4M | NA | 500 uM | |
15 | sodium chloride | NA | 100 mM | |
16 | n-octyl beta-D-glucopyranoside | deuterated | 0.3 % | |
17 | DTT | NA | 1 mM | |
18 | sodium azide | NA | 0.01 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_34225_6fe6.nef |
Input source #2: Coordindates | 6fe6.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | True (see coodinates for details) |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:76:CYS:SG | 3:1:ZN:ZN | unknown | unknown | n/a |
1:78:CYS:SG | 3:1:ZN:ZN | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | ZN | ZINC ION | Distance restraints |
C | 1 | 4P2 | (3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide | None |
Sequence alignments
-------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- TGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| TGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ------130-------140-------150-------160-------170-------180------ SRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRASKKKK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRASKKKK -------110-------120-------130-------140-------150-------160-----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 165 | 0 | 0 | 100.0 |
Content subtype: combined_34225_6fe6.nef
Assigned chemical shifts
-------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- TGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGD |||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||| ||||||||| |||||||||||||||||||||| .GRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPIT.MYTNVDQDLVGWQA.PGARSLTPC..GSSDLYLVTRHADVIPVRRRGD ------130-------140-------150-------160-------170-------180------ SRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRASKKKK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRASKKKK
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
57 | HIS | HD1 | 12.7 |
57 | HIS | HE2 | 16.92 |
57 | HIS | ND1 | 239.2 |
57 | HIS | NE2 | 172.6 |
110 | HIS | ND1 | 226.0 |
110 | HIS | NE2 | 171.0 |
149 | HIS | ND1 | 222.0 |
149 | HIS | NE2 | 169.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 928 | 746 | 80.4 |
13C chemical shifts | 705 | 519 | 73.6 |
15N chemical shifts | 176 | 131 | 74.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 337 | 305 | 90.5 |
13C chemical shifts | 330 | 275 | 83.3 |
15N chemical shifts | 154 | 129 | 83.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 591 | 441 | 74.6 |
13C chemical shifts | 375 | 244 | 65.1 |
15N chemical shifts | 22 | 2 | 9.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 96 | 85 | 88.5 |
13C chemical shifts | 96 | 82 | 85.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 39 | 79.6 |
13C chemical shifts | 47 | 19 | 40.4 |
15N chemical shifts | 2 | 2 | 100.0 |
Covalent bonds
Distance restraints
-------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- TGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGD || |||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||| |||||||| ||||||||||||||||||||| TG.DKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPIT..YTNVDQDLVGWQA.PGARSLTP....SSDLYLVTRHADVIPVRRRGD -------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- ------130-------140-------150-------160-------170-------180------ SRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRASKKKK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| | SRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRASK.K ------130-------140-------150-------160-------170-------180-----
-------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- TGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGD || |||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||| ||||||||| | ||||||||||||||||||||| TG.DKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPIT..YTNVDQDLVGWQA.PGARSLTPC.C.SSDLYLVTRHADVIPVRRRGD -------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- ------130-------140-------150-------160-------170-------180------ SRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRASKKKK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRA ------130-------140-------150-------160-------170-------180-
- X | X
Dihedral angle restraints
-------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- TGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGD ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||| ..........EVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHAD.IPVRRRGD -------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- ------130-------140-------150-------160-------170-------180------ SRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRASKKKK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRAS ------130-------140-------150-------160-------170-------180--