Structure of PDB 1eqg Chain B Binding Site BS02

Receptor Information
>1eqg Chain B (length=551) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTL
RPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNI
AHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRFL
LRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGH
IYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQ
SQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTA
RLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFN
QLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAG
RIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELT
GEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLK
GLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHV
P
Ligand information
Ligand IDIBP
InChIInChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyHEFNNWSXXWATRW-JTQLQIEISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(c1ccc(cc1)CC(C)C)C
OpenEye OEToolkits 1.5.0CC(C)Cc1ccc(cc1)[C@H](C)C(=O)O
CACTVS 3.341CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)Cc1ccc(cc1)C(C)C(=O)O
CACTVS 3.341CC(C)Cc1ccc(cc1)[CH](C)C(O)=O
FormulaC13 H18 O2
NameIBUPROFEN;
2-(4-ISOBUTYLPHENYL)PROPIONIC ACID
ChEMBLCHEMBL175
DrugBankDB09213
ZINCZINC000000002647
PDB chain1eqg Chain B Residue 1701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eqg Structural analysis of NSAID binding by prostaglandin H2 synthase: time-dependent and time-independent inhibitors elicit identical enzyme conformations.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		V116 R120 V349 Y355 A527
Binding residue
(residue number reindexed from 1)		V84 R88 V317 Y323 A495
Annotation score1
Binding affinityBindingDB: IC50=2900nM,Ki=9000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q203 H207 L384 Y385 H388 G526 S530
Catalytic site (residue number reindexed from 1) Q171 H175 L352 Y353 H356 G494 S498
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
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Biological Process
External links
PDB RCSB:1eqg, PDBe:1eqg, PDBj:1eqg
PDBsum1eqg
PubMed11318639
UniProtP05979|PGH1_SHEEP Prostaglandin G/H synthase 1 (Gene Name=PTGS1)

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