Structure of PDB 6wv5 Chain A Binding Site BS01

Receptor Information
>6wv5 Chain A (length=370) Species: 6100,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGK
LPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGT
YKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNSTWGSPGWVRL
ALCLTGLVLSLYALHVKAARARDRDYRSCSRVFSSRWGRGFGLVEHVLGQ
DSILNQSNSIFGCIFYTLQLLLGCLRTRWASVLMLLSSLVSLAGSVYLAW
ILFFVLYDFCIVCITTYAINVSLMWLSFRKVQENSHNVYITADKQKNGIK
ANFKIRHNVEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSVLSKDPN
EKRDHMVLLEFVTAAGITHH
Ligand information
Ligand IDUAV
InChIInChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23?,24-,26-,31+/m0/s1
InChIKeyOOJSROHRRKVBFW-USURNWHCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1C(=O)c2ccccc2C(=O)[C@]1(C/C=C(\C)/CCC[C@@H](C)CCCC(C)CCCC(C)C)O
CACTVS 3.385CC(C)CCCC(C)CCC[C@H](C)CCC\C(C)=C\C[C@@]1(O)[C@@H](C)C(=O)c2ccccc2C1=O
ACDLabs 12.01c12c(cccc1)C(=O)C(C[C@H]=C(CCCC(CCCC(CCCC(C)C)C)C)C)(C(C2=O)C)O
OpenEye OEToolkits 2.0.7CC1C(=O)c2ccccc2C(=O)C1(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)O
CACTVS 3.385CC(C)CCCC(C)CCC[CH](C)CCCC(C)=CC[C]1(O)[CH](C)C(=O)c2ccccc2C1=O
FormulaC31 H48 O3
Name(2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione
ChEMBL
DrugBank
ZINC
PDB chain6wv5 Chain A Residue 401 [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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PDB6wv5 Structural basis of antagonizing the vitamin K catalytic cycle for anticoagulation.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V196 G202 N222 G226 S255 L262 C277 T280 Y281
Binding residue
(residue number reindexed from 1)		V182 G188 N208 G212 S241 L248 C263 T266 Y267
Annotation score2
Enzymatic activity
Enzyme Commision number 1.17.4.4: vitamin-K-epoxide reductase (warfarin-sensitive).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016728 oxidoreductase activity, acting on CH or CH2 groups, disulfide as acceptor
GO:0047057 vitamin-K-epoxide reductase (warfarin-sensitive) activity
GO:0047058 vitamin-K-epoxide reductase (warfarin-insensitive) activity
GO:0048038 quinone binding
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0006805 xenobiotic metabolic process
GO:0007596 blood coagulation
GO:0008218 bioluminescence
GO:0014070 response to organic cyclic compound
GO:0017187 peptidyl-glutamic acid carboxylation
GO:0030193 regulation of blood coagulation
GO:0042373 vitamin K metabolic process
GO:0050820 positive regulation of coagulation
GO:0060348 bone development
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6wv5, PDBe:6wv5, PDBj:6wv5
PDBsum6wv5
PubMed33154105
UniProtP42212|GFP_AEQVI Green fluorescent protein (Gene Name=GFP);
Q9BQB6

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