Structure of PDB 4fm5 Chain D Binding Site BS02

Receptor Information
>4fm5 Chain D (length=552) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLL
KPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYN
VHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKV
LLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLN
HIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPE
NLQFAVGQEVFGLVPGLMMYATIWLREHNRVCDILKQEHPEWGDEQLFQT
SRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIASEF
NTLYHWHPLLPDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIA
GRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEEL
TGEKEMAAELKALYSDIDVMELYPALLVEKPRPDAIFGETMVELGAPFSL
KGLMGNPICSPQYWKPSTFGGEVGFKIINTASIQSLICNNVKGCPFTSFN
VQ
Ligand information
Ligand IDDF0
InChIInChI=1S/C14H11FO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)
InChIKeyZLLZRKQQNGBXRD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)Cc1ccc(c(F)c1)c2ccccc2
ACDLabs 12.01Fc2cc(ccc2c1ccccc1)CC(=O)O
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2F)CC(=O)O
FormulaC14 H11 F O2
Name(2-fluorobiphenyl-4-yl)acetic acid;
Des-methylflurbiprofen
ChEMBLCHEMBL2152245
DrugBank
ZINCZINC000022059388
PDB chain4fm5 Chain D Residue 705 [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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PDB4fm5 Substrate-Selective Inhibition of Cyclooxygenase-2: Development and Evaluation of Achiral Profen Probes.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		R120 V349 L352 Y355 Y385 W387 G526 A527 S530
Binding residue
(residue number reindexed from 1)		R89 V318 L321 Y324 Y354 W356 G495 A496 S499
Annotation score1
Binding affinityBindingDB: IC50=110nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q203 H207 L384 Y385 H388 G526 S530
Catalytic site (residue number reindexed from 1) Q172 H176 L353 Y354 H357 G495 S499
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4fm5, PDBe:4fm5, PDBj:4fm5
PDBsum4fm5
PubMed22984634
UniProtQ05769|PGH2_MOUSE Prostaglandin G/H synthase 2 (Gene Name=Ptgs2)

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