Structure of PDB 3kk6 Chain A Binding Site BS02

Receptor Information
>3kk6 Chain A (length=553) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTT
LRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYN
IAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRF
LLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLG
HIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPP
QSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQT
ARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEF
NQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPA
GRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQEL
TGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSL
KGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFH
VPD
Ligand information
Ligand IDCEL
InChIInChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChIKeyRZEKVGVHFLEQIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
ACDLabs 10.04O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N
FormulaC17 H14 F3 N3 O2 S
Name4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE;
CELECOXIB
ChEMBLCHEMBL118
DrugBankDB00482
ZINCZINC000002570895
PDB chain3kk6 Chain A Residue 701 [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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PDB3kk6 Coxibs interfere with the action of aspirin by binding tightly to one monomer of cyclooxygenase-1.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		Q192 V349 L352 S353 Y355 L359 W387 S516 I517 F518 I523 G526 A527
Binding residue
(residue number reindexed from 1)		Q161 V318 L321 S322 Y324 L328 W356 S485 I486 F487 I492 G495 A496
Annotation score1
Binding affinityBindingDB: IC50=15000nM
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:0004666 prostaglandin-endoperoxide synthase activity
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0020037 heme binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0001516 prostaglandin biosynthetic process
GO:0006979 response to oxidative stress
GO:0008217 regulation of blood pressure
GO:0019371 cyclooxygenase pathway
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0043005 neuron projection
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3kk6, PDBe:3kk6, PDBj:3kk6
PDBsum3kk6
PubMed19955429
UniProtP05979|PGH1_SHEEP Prostaglandin G/H synthase 1 (Gene Name=PTGS1)

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