Structure of PDB 1z9h Chain D Binding Site BS01

Receptor Information
>1z9h Chain D (length=274) Species: 9541 (Macaca fascicularis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQLTLYQYKTCPFCSKVRAFLDFHALPYQVVEVNPVLRAEIKFSSYRKVP
ILVAQEGESSQQLNDSSVIISALKTYLVSGQPLEEIITYYPAMKAVNDQG
KEVTEFGNKYWLMLNEKEAQQVYSGKEARTEEMKWRQWADDWLVHLISPN
VYRTPTEALASFDYIVREGKFGAVEGAVAKYMGAAAMYLISKRLKSRHRL
QDNVREDLYEAADKWVAAVGKDRPFMGGQKPNLADLAVYGVLRVMEGLDA
FDDLMQHTHIQPWYLRVERAITEA
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 chain1z9h Chain D Residue 476 [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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PDB1z9h Crystal Structure and Possible Catalytic Mechanism of Microsomal Prostaglandin E Synthase Type 2 (mPGES-2).
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y107 T109 C110 P111 F112 P134 I246 Y251 S260 Y263 V343
Binding residue
(residue number reindexed from 1)		Y8 T10 C11 P12 F13 P35 I147 Y152 S161 Y164 V244
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y107 C110 F112 C113
Catalytic site (residue number reindexed from 1) Y8 C11 F13 C14
Enzyme Commision number 5.3.99.3: prostaglandin-E synthase.
Gene Ontology
Molecular Function
GO:0050220 prostaglandin-E synthase activity

View graph for
Molecular Function
External links
PDB RCSB:1z9h, PDBe:1z9h, PDBj:1z9h
PDBsum1z9h
PubMed15854652
UniProtQ9N0A4|PGES2_MACFA Prostaglandin E synthase 2 (Gene Name=PTGES2)

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