Structure of PDB 6c75 Chain B Binding Site BS01

Receptor Information
>6c75 Chain B (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 IDATR
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyYPTPYQSAVGGMFN-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
FormulaC10 H16 N5 O13 P3
Name2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBankDB02363
ZINCZINC000013523101
PDB chain6c75 Chain B Residue 1800 [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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PDB6c75 The structure of an iron-containing alcohol dehydrogenase from a hyperthermophilic archaeon in two chemical states.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S33 S35 G91 G92 S93 S139 T140 T181 P183
Binding residue
(residue number reindexed from 1)		S33 S35 G91 G92 S93 S139 T140 T181 P183
Annotation score2
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:6c75, PDBe:6c75, PDBj:6c75
PDBsum6c75
PubMed30950821
UniProtA0A0Q2QQL1

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