Structure of PDB 2x1h Chain A Binding Site BS02

Receptor Information
>2x1h Chain A (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 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 A Residue 2001 [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)		S68 N71 R76 Y77 F262 Y266 T270 L272 F295
Binding residue
(residue number reindexed from 1)		S47 N50 R55 Y56 F241 Y245 T249 L251 F274
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:2x1h, PDBe:2x1h, PDBj:2x1h
PDBsum2x1h
PubMed
UniProtQ8N4Q0|PTGR3_HUMAN Prostaglandin reductase 3 (Gene Name=PTGR3)

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