Solution structure of HypA protein
GSMHEYSVVS SLIALCEEHA KKNQAHKIER VVVGIGERSA MDKSLFVSAF ETFREESLVC KDAILDIVDE KVELECKDCS HVFKPNALDY GVCEKCHSKN VIITQGNEMR LLSLEMLAE
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 93.6 % (1280 of 1367) | 93.9 % (665 of 708) | 93.1 % (498 of 535) | 94.4 % (117 of 124) |
Backbone | 96.1 % (684 of 712) | 94.2 % (228 of 242) | 97.7 % (344 of 352) | 94.9 % (112 of 118) |
Sidechain | 92.1 % (708 of 769) | 93.8 % (437 of 466) | 89.6 % (266 of 297) | 83.3 % (5 of 6) |
Aromatic | 67.1 % (51 of 76) | 84.2 % (32 of 38) | 50.0 % (19 of 38) | |
Methyl | 90.7 % (127 of 140) | 91.4 % (64 of 70) | 90.0 % (63 of 70) |
1. HypA
GSMHEYSVVS SLIALCEEHA KKNQAHKIER VVVGIGERSA MDKSLFVSAF ETFREESLVC KDAILDIVDE KVELECKDCS HVFKPNALDY GVCEKCHSKN VIITQGNEMR LLSLEMLAESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HypA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | -0.121 ppm | internal | indirect | 0.251 |
1H | DSS | methyl protons | -0.121 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | -0.121 ppm | internal | indirect | 0.101 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | -0.121 ppm | internal | indirect | 0.251 |
1H | DSS | methyl protons | -0.121 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | -0.121 ppm | internal | indirect | 0.101 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | -0.121 ppm | internal | indirect | 0.251 |
1H | DSS | methyl protons | -0.121 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | -0.121 ppm | internal | indirect | 0.101 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | -0.121 ppm | internal | indirect | 0.251 |
1H | DSS | methyl protons | -0.121 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | -0.121 ppm | internal | indirect | 0.101 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HypA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HypA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HypA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HypA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HypA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HypA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HypA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HypA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HypA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HypA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_16126_2kdx.nef |
Input source #2: Coordindates | 2kdx.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 (Ã…) |
---|---|---|---|---|
1:76:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:79:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:93:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:96:CYS:SG | 2:1: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 | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSMHEYSVVSSLIALCEEHAKKNQAHKIERVVVGIGERSAMDKSLFVSAFETFREESLVCKDAILDIVDEKVELECKDCSHVFKPNALDYGVCEKCHSKN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSMHEYSVVSSLIALCEEHAKKNQAHKIERVVVGIGERSAMDKSLFVSAFETFREESLVCKDAILDIVDEKVELECKDCSHVFKPNALDYGVCEKCHSKN -------110--------- VIITQGNEMRLLSLEMLAE ||||||||||||||||||| VIITQGNEMRLLSLEMLAE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 119 | 0 | 0 | 100.0 |
Content subtype: combined_16126_2kdx.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSMHEYSVVSSLIALCEEHAKKNQAHKIERVVVGIGERSAMDKSLFVSAFETFREESLVCKDAILDIVDEKVELECKDCSHVFKPNALDYGVCEKCHSKN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||| GSMHEYSVVSSLIALCEEHAKKNQAHKIERVVVGIGERSAMDKSLFVSAFETFREESLVCKD.ILDIVDEKVELECKDCSHVFKPNALDYGVCEKCHSKN -------110--------- VIITQGNEMRLLSLEMLAE ||||||||||||||||||| VIITQGNEMRLLSLEMLAE
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
19 | HIS | ND1 | 224.731 |
19 | HIS | NE2 | 179.175 |
81 | HIS | ND1 | 239.191 |
81 | HIS | NE2 | 169.827 |
97 | HIS | ND1 | 201.333 |
97 | HIS | NE2 | 177.533 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 708 | 675 | 95.3 |
13C chemical shifts | 535 | 498 | 93.1 |
15N chemical shifts | 128 | 120 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 242 | 232 | 95.9 |
13C chemical shifts | 238 | 232 | 97.5 |
15N chemical shifts | 118 | 111 | 94.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 466 | 443 | 95.1 |
13C chemical shifts | 297 | 266 | 89.6 |
15N chemical shifts | 10 | 9 | 90.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 74 | 69 | 93.2 |
13C chemical shifts | 74 | 67 | 90.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 38 | 32 | 84.2 |
13C chemical shifts | 38 | 19 | 50.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSMHEYSVVSSLIALCEEHAKKNQAHKIERVVVGIGERSAMDKSLFVSAFETFREESLVCKDAILDIVDEKVELECKDCSHVFKPNALDYGVCEKCHSKN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||| .SMHEYSVVSSLIALCEEHAKKNQAHKIERVVVGIGERSAMDKSLFVSAFETFREESLVCK..ILDIVDEKVELECKDCSHVFKPNALDYGVCEKCHSKN -------110--------- VIITQGNEMRLLSLEMLAE ||||||||||||||||||| VIITQGNEMRLLSLEMLAE