Structure of PDB 2zb8 Chain A Binding Site BS02

Receptor Information
>2zb8 Chain A (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIVQRVVLNSRPGKNGNPVAENFRMEEVYLPDNINEGQVQVRTLYLSVDP
YMRCRMNEDTITPWQLSQVVDGGGIGIIEESKHTNLTKGDFVTSFYWPWQ
TKVILDGNSLEKVDPQLVDGHLSYFLGAIGMPGLTSLIGIQEKGHITAGS
NKTMVVSGAAGACGSVAGQIGHFLGCSRVVGICGTHEKCILLTSELGFDA
AINYKKDNVAEQLRESCPAGVDVYFDNVGGNISDTVISQMNENSHIILCG
QISQYNKDVPYPPPLSPAIEAIQKERNITRERFLVLNYKDKFEPGILQLS
QWFKEGKLKIKETVINGLENMGAAFQSMMTGGNIGKQIVCIS
Ligand information
Ligand IDIMN
InChIInChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyCGIGDMFJXJATDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3
ACDLabs 10.04Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O
FormulaC19 H16 Cl N O4
NameINDOMETHACIN
ChEMBLCHEMBL6
DrugBankDB00328
ZINCZINC000000601283
PDB chain2zb8 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zb8 Structural basis for catalytic and inhibitory mechanisms of human prostaglandin reductase PTGR2.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y51 C54 Y100 L288
Binding residue
(residue number reindexed from 1)		Y51 C54 Y96 L284
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:2zb8, PDBe:2zb8, PDBj:2zb8
PDBsum2zb8
PubMed19000823
UniProtQ8N8N7|PTGR2_HUMAN Prostaglandin reductase 2 (Gene Name=PTGR2)

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