Structure of Bitistatin_B
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS5:SG | 1:CYS34:SG |
2 | disulfide | sing | 1:CYS16:SG | 1:CYS29:SG |
3 | disulfide | sing | 1:CYS18:SG | 1:CYS24:SG |
4 | disulfide | sing | 1:CYS28:SG | 1:CYS51:SG |
5 | disulfide | sing | 1:CYS42:SG | 1:CYS48:SG |
6 | disulfide | sing | 1:CYS47:SG | 1:CYS72:SG |
7 | disulfide | sing | 1:CYS60:SG | 1:CYS79:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 82.1 % (718 of 875) | 97.8 % (449 of 459) | 56.1 % (183 of 326) | 95.6 % (86 of 90) |
Backbone | 77.5 % (378 of 488) | 99.4 % (168 of 169) | 55.2 % (133 of 241) | 98.7 % (77 of 78) |
Sidechain | 86.1 % (398 of 462) | 96.9 % (281 of 290) | 67.5 % (108 of 160) | 75.0 % (9 of 12) |
Aromatic | 51.9 % (28 of 54) | 96.3 % (26 of 27) | 0.0 % (0 of 25) | 100.0 % (2 of 2) |
Methyl | 100.0 % (42 of 42) | 100.0 % (21 of 21) | 100.0 % (21 of 21) |
1. Bitistatin B
SPPVCGNKIL EQGEDCDCGS PANCQDRCCN AATCKLTPGS QCNYGECCDQ CRFKKAGTVC RIARGDWNDD YCTGKSSDCP WNHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bitistatin B | [U-99% 2H] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium phosphate | natural abundance | 50 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Bitistatin_B | [U-100% 15N] | 1 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-99% 2H] | 10 % | |
8 | sodium phosphate | natural abundance | 50 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bitistatin B | [U-99% 2H] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bitistatin B | [U-99% 2H] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bitistatin B | [U-99% 2H] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Bitistatin_B | [U-100% 15N] | 1 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-99% 2H] | 10 % | |
8 | sodium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Bitistatin_B | [U-100% 15N] | 1 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-99% 2H] | 10 % | |
8 | sodium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Bitistatin_B | [U-100% 15N] | 1 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-99% 2H] | 10 % | |
8 | sodium phosphate | natural abundance | 50 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19963_2mp5.nef |
Input source #2: Coordindates | 2mp5.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:5:CYS:SG | 1:34:CYS:SG | unknown, CA 53.1 ppm | unknown | 2.031 |
1:16:CYS:SG | 1:29:CYS:SG | unknown, CA 53.9 ppm | unknown | 2.033 |
1:18:CYS:SG | 1:24:CYS:SG | oxidized, CA 54.5, CB 47.9 ppm | oxidized, CB 42.6 ppm | 2.033 |
1:28:CYS:SG | 1:51:CYS:SG | unknown, CA 52.6 ppm | oxidized, CB 43.2 ppm | 2.03 |
1:42:CYS:SG | 1:48:CYS:SG | unknown, CA 53.6 ppm | oxidized, CA 54.7, CB 45.7 ppm | 2.031 |
1:47:CYS:SG | 1:72:CYS:SG | oxidized, CA 57.1, CB 41.2 ppm | oxidized, CA 53.4, CB 37.2 ppm | 2.027 |
1:60:CYS:SG | 1:79:CYS:SG | oxidized, CA 54.4, CB 43.0 ppm | oxidized, CA 52.0, CB 39.3 ppm | 2.028 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
1 | 1 | 83 | 0 | 0 | 100.0 |
Content subtype: combined_19963_2mp5.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--- SPPVCGNKILEQGEDCDCGSPANCQDRCCNAATCKLTPGSQCNYGECCDQCRFKKAGTVCRIARGDWNDDYCTGKSSDCPWNH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SPPVCGNKILEQGEDCDCGSPANCQDRCCNAATCKLTPGSQCNYGECCDQCRFKKAGTVCRIARGDWNDDYCTGKSSDCPWNH
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
35 | LYS | HZ1 | 7.44 |
35 | LYS | HZ2 | 7.44 |
35 | LYS | HZ3 | 7.44 |
52 | ARG | HH11 | 6.6 |
52 | ARG | HH12 | 6.6 |
52 | ARG | HH21 | 6.6 |
52 | ARG | HH22 | 6.6 |
54 | LYS | HZ1 | 7.69 |
54 | LYS | HZ2 | 7.69 |
54 | LYS | HZ3 | 7.69 |
61 | ARG | HH11 | 5.98 |
61 | ARG | HH12 | 5.98 |
61 | ARG | HH21 | 5.98 |
61 | ARG | HH22 | 5.98 |
75 | LYS | HZ1 | 7.59 |
75 | LYS | HZ2 | 7.59 |
75 | LYS | HZ3 | 7.59 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 459 | 448 | 97.6 |
13C chemical shifts | 326 | 172 | 52.8 |
15N chemical shifts | 94 | 86 | 91.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 169 | 167 | 98.8 |
13C chemical shifts | 166 | 67 | 40.4 |
15N chemical shifts | 78 | 77 | 98.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 290 | 281 | 96.9 |
13C chemical shifts | 160 | 105 | 65.6 |
15N chemical shifts | 16 | 9 | 56.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 21 | 21 | 100.0 |
13C chemical shifts | 21 | 21 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 27 | 26 | 96.3 |
13C chemical shifts | 25 | 0 | 0.0 |
15N chemical shifts | 2 | 2 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--- SPPVCGNKILEQGEDCDCGSPANCQDRCCNAATCKLTPGSQCNYGECCDQCRFKKAGTVCRIARGDWNDDYCTGKSSDCPWNH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SPPVCGNKILEQGEDCDCGSPANCQDRCCNAATCKLTPGSQCNYGECCDQCRFKKAGTVCRIARGDWNDDYCTGKSSDCPWNH
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--- SPPVCGNKILEQGEDCDCGSPANCQDRCCNAATCKLTPGSQCNYGECCDQCRFKKAGTVCRIARGDWNDDYCTGKSSDCPWNH |||| ||| |||||||||||||||||||||| |||||| |||||||||| |||||||| |||||||||||||||| ..PVCG.KIL..GEDCDCGSPANCQDRCCNAATC..TPGSQC..GECCDQCRFK.AGTVCRIA..DWNDDYCTGKSSDCPW --------10--------20--------30--------40--------50--------60--------70--------80-