Structure of PDB 2wek Chain B Binding Site BS04

Receptor Information
>2wek 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]
MMQKLVVTRLSPNFREAVTLSRDCPVPLPGDGDLLVRNRFVGVNASDINY
SAGRYDPSVKPPFDIGFEGIGEVVALGLSASARYTVGQAVAYMAPGSFAE
YTVVPASIATPVPSVKPEYLTLLVSGTTAYISLKELGGLSEGKKVLVTAA
AGGTGQFAMQLSKKAKCHVIGTCSSDEKSAFLKSLGCDRPINYKTEPVGT
VLKQEYPEGVDVVYESVGGAMFDLAVDALATKGRLIVIGFISGYQTPTGL
SPVKAGTLPAKLLKKSASVQGFFLNHYLSKYQAAMSHLLEMCVSGDLVCE
VDLGDLSPEGRFTGLESIFRAVNYMYMGKNTGKIVVELPH
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 chain2wek Chain B Residue 1375 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wek Crystal Structure of the Human Mgc45594 Gene Product in Complex with Diclofenac
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y161 K165 H318
Binding residue
(residue number reindexed from 1)		Y130 K134 H287
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:2wek, PDBe:2wek, PDBj:2wek
PDBsum2wek
PubMed
UniProtQ8N4Q0|PTGR3_HUMAN Prostaglandin reductase 3 (Gene Name=PTGR3)

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