Structure of PDB 1pxx Chain D Binding Site BS02

Receptor Information
>1pxx 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 IDDIF
InChIInChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyDCOPUUMXTXDBNB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
CACTVS 3.341OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl
ACDLabs 10.04Clc2cccc(Cl)c2Nc1ccccc1CC(=O)O
FormulaC14 H11 Cl2 N O2
Name2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID;
DICLOFENAC
ChEMBLCHEMBL139
DrugBankDB00586
ZINCZINC000000001281
PDB chain1pxx Chain D Residue 3701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pxx A Novel Mechanism of Cyclooxygenase-2 Inhibition Involving Interactions with Ser-530 and Tyr-385.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y3348 V3349 L3352 Y3385 W3387 V3523 G3526 A3527 S3530
Binding residue
(residue number reindexed from 1)		Y317 V318 L321 Y354 W356 V492 G495 A496 S499
Annotation score1
Binding affinityBindingDB: IC50=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q3203 H3207 L3384 Y3385 H3388 G3526 S3530
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:1pxx, PDBe:1pxx, PDBj:1pxx
PDBsum1pxx
PubMed12925531
UniProtQ05769|PGH2_MOUSE Prostaglandin G/H synthase 2 (Gene Name=Ptgs2)

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