Structure of PDB 6c76 Chain A Binding Site BS02

Receptor Information
>6c76 Chain A (length=378) Species: 277988 (Thermococcus thioreducens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFWLKTRIIEGEGSLSRLSREVKGHERVLILASGSMKRHGFLSEAEDYVK
EAGAEVFSIAGLPAEPSVEVIEEFLPKVREFGPDLLVAMGGGSVIDTTKA
LKVFYDAPELNFGEIAFIDRFSKPKPVPRLKTLLIAIPSTSGAGSEVSGA
SVLKKGGVKYNIVTPEIAPDVAILDPRLPRTMPPEVARNSGLDVLVHGIE
AYTTKVASPFSDAMAIKAIKTVYRWLPLSVKGDEEARARVHYAATMAGIA
FLNARLGLCHAMSHKAAWIGPHGLLNAVFLPYVMEFNASKSDYARRRYAE
IARELGFQTAKDLIEVVKELNEMLGVPKLGELVDEETFASKVEEMAEKTY
HDGLIAFNPVEPKPEEIKELYLKAYRGE
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain6c76 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6c76 The structure of an iron-containing alcohol dehydrogenase from a hyperthermophilic archaeon in two chemical states.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S33 S35 M36 G91 G92 S93 D96 S139 T140 S145 S148 A150 K159 L178 T181 M182 P183 F251 H272
Binding residue
(residue number reindexed from 1)		S33 S35 M36 G91 G92 S93 D96 S139 T140 S145 S148 A150 K159 L178 T181 M182 P183 F251 H272
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6c76, PDBe:6c76, PDBj:6c76
PDBsum6c76
PubMed30950821
UniProtA0A0Q2QQL1

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