Structure of PDB 7zej Chain B Binding Site BS02

Receptor Information
>7zej Chain B (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMMQKLVVTRLSPNFREAVTLSRDCPVPLPGDGDLLVRNRFVGVNASDIN
YSAGRYDPSVKPPFDIGFEGIGEVVALGLSASARYTVGQAVAYMAPGSFA
EYTVVPASIATPVPSVKPEYLTLLVSGTTAYISLKELGGLSEGKKVLVTA
AAGGTGQFAMQLSKKAKCHVIGTCSSDEKSAFLKSLGCDRPINYKTEPVG
TVLKQEYPEGVDVVYESVGGAMFDLAVDALATKGRLIVIGFISGYQTPTG
LSPVKAGTLPAKLLKKSASVQGFFLNHYLSKYQAAMSHLLEMCVSGDLVC
EVDLGDLSPEGRFTGLESIFRAVNYMYMGKNTGKIVVELP
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 chain7zej Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zej Human prostaglandin/alkenal reductases: substrate specificities, inhibitor profiles, structural insights and subcellular localization suggest protective roles in inflammatory and oxidative stress conditions.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		S68 N71 R76 Y77
Binding residue
(residue number reindexed from 1)		S47 N50 R55 Y56
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.1.48: 15-oxoprostaglandin 13-reductase.
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0003824 catalytic activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0047522 15-oxoprostaglandin 13-oxidase [NAD(P)+] activity
Biological Process
GO:0006629 lipid metabolic process
GO:0008150 biological_process
GO:0045599 negative regulation of fat cell differentiation
Cellular Component
GO:0005739 mitochondrion
GO:0005777 peroxisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7zej, PDBe:7zej, PDBj:7zej
PDBsum7zej
PubMed
UniProtQ8N4Q0|PTGR3_HUMAN Prostaglandin reductase 3 (Gene Name=PTGR3)

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