Structure of PDB 1cqe Chain B Binding Site BS01

Receptor Information
>1cqe Chain B (length=553) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRT
TLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTY
NIAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRR
FLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDL
GHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIP
PQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQ
TARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAME
FNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQP
AGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQE
LTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFS
LKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSF
HVP
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 chain1cqe Chain B Residue 601 [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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PDB1cqe The X-ray crystal structure of the membrane protein prostaglandin H2 synthase-1.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		A202 Q203 H207 K211 T212 L295 N382 Y385 H386 H388 M391 V447 D450
Binding residue
(residue number reindexed from 1)		A172 Q173 H177 K181 T182 L265 N352 Y355 H356 H358 M361 V417 D420
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q203 H207 L384 Y385 H388 G526 S530
Catalytic site (residue number reindexed from 1) Q173 H177 L354 Y355 H358 G496 S500
Enzyme Commision number 1.14.99.1: prostaglandin-endoperoxide synthase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
Biological Process
GO:0006979 response to oxidative stress

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1cqe, PDBe:1cqe, PDBj:1cqe
PDBsum1cqe
PubMed8121489
UniProtP05979|PGH1_SHEEP Prostaglandin G/H synthase 1 (Gene Name=PTGS1)

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