Structure of PDB 2x1h Chain B Binding Site BS03

Receptor Information
>2x1h Chain B (length=339) 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
VDLGDLSPEGRFTGLESIFRAVNYMYMGKNTGKIVVELP
Ligand information
Ligand IDX1H
InChIInChI=1S/C22H16O4S/c1-26-17-9-4-13(5-10-17)21(25)20-18-11-8-16(24)12-19(18)27-22(20)14-2-6-15(23)7-3-14/h2-12,23-24H,1H3
InChIKeyPYIMIJKXPOXOFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
ACDLabs 10.04O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c4ccc(OC)cc4
OpenEye OEToolkits 1.6.1COc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
FormulaC22 H16 O4 S
Name[6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4-METHOXYPHENYL)METHANONE
ChEMBL
DrugBank
ZINC
PDB chain2x1h Chain B Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x1h Crystal Structure of the Human Mgc45594 Gene Product in Complex with Raloxifene
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y152 L155 K156 L183 K186 A187 H309 M313
Binding residue
(residue number reindexed from 1)		Y130 L133 K134 L161 K164 A165 H287 M291
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
View graph for
Cellular Component
External links
PDB RCSB:2x1h, PDBe:2x1h, PDBj:2x1h
PDBsum2x1h
PubMed
UniProtQ8N4Q0|PTGR3_HUMAN Prostaglandin reductase 3 (Gene Name=PTGR3)

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