Structure of PDB 2pbj Chain C Binding Site BS01

Receptor Information
>2pbj Chain C (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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain2pbj Chain C 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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PDB2pbj PGH2 degradation pathway catalyzed by GSH-heme complex bound microsomal prostaglandin E2 synthase type 2: the first example of a dual-function enzyme.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y107 T109 C110 P111 P134 V243 H244 S247
Binding residue
(residue number reindexed from 1)		Y8 T10 C11 P12 P35 V144 H145 S148
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:2pbj, PDBe:2pbj, PDBj:2pbj
PDBsum2pbj
PubMed17585783
UniProtQ9N0A4|PGES2_MACFA Prostaglandin E synthase 2 (Gene Name=PTGES2)

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