Structure of PDB 2w4q Chain A Binding Site BS02

Receptor Information
>2w4q Chain A (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMIVQRVVLNSRPGKNGNPVAENFRMEEVYLPDNINEGQVQVRTLYLSVD
PYMRCRMNEDTGTDYITPWQLSQVVDGGGIGIIEESKHTNLTKGDFVTSF
YWPWQTKVILDGNSLEKVDPQLVDGHLSYFLGAIGMPGLTSLIGIQEKGH
ITAGSNKTMVVSGAAGACGSVAGQIGHFLGCSRVVGICGTHEKCILLTSE
LGFDAAINYKKDNVAEQLRESCPAGVDVYFDNVGGNISDTVISQMNENSH
IILCGQISQYNKDVPYPPPLSPAIEAIQKERNITRERFLVLNYKDKFEPG
ILQLSQWFKEGKLKIKETVINGLENMGAAFQSMMTGGNIGKQIVCISEE
Ligand information
Ligand IDCBW
InChIInChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
InChIKeyMPDGHEJMBKOTSU-YKLVYJNSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
CACTVS 3.352CC1(C)[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O
CACTVS 3.352CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O
OpenEye OEToolkits 1.6.1CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C
ACDLabs 10.04O=C(O)C5(C)CC4C3=CC(=O)C1C(CCC2C1(C)CCC(O)C2(C)C)(C)C3(C)CCC4(C)CC5
FormulaC30 H46 O4
Name(3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID
ChEMBLCHEMBL230006
DrugBankDB13089
ZINCZINC000019203131
PDB chain2w4q Chain A Residue 1350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2w4q Crystal Structure of Human Zinc-Binding Alcohol Dehydrogenase 1
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y51 Y64 Y100 Y259 Y265
Binding residue
(residue number reindexed from 1)		Y52 Y65 Y101 Y260 Y266
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.1.48: 15-oxoprostaglandin 13-reductase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0047522 15-oxoprostaglandin 13-oxidase [NAD(P)+] activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006693 prostaglandin metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2w4q, PDBe:2w4q, PDBj:2w4q
PDBsum2w4q
PubMed
UniProtQ8N8N7|PTGR2_HUMAN Prostaglandin reductase 2 (Gene Name=PTGR2)

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