Structure of PDB 4fj2 Chain B Binding Site BS02

Receptor Information

>4fj2 Chain B (length=260) Species: 5503 (Curvularia lunata)

YIPGRLDGKVALVTGSGRGIGAAVAVHLGRLGAKVVVNYANSTKDAEKVV
SEIKALGSDAIAIKADIRQVPEIVKLFDQAVAHFGHLDIAVSNSGVVSFG
HLKDVTEEEFDRVFSLNTRGQFFVAREAYRHLTEGGRIVLTSSNTSKDFS
VPKHSLYSGSKGAVDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHEVSH
HYIPNGTSYTAEQRQQMAAHASPLHRNGWPQDVANVVGFLVSKEGEWVNG
KVLTLDGGAA

Ligand information

• Ligand ID: QSO
• InChI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
• InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O
  CACTVS 3.341: COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
  ACDLabs 10.04: O=C1c3c(OC=C1c2ccc(OC)cc2)cc(O)cc3O
• Formula: C16 H12 O5
• Name: 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one;
  Biochanin A
• ChEMBL: CHEMBL131921
• DrugBank: DB15334
• ZINC: ZINC000018847037
• PDB chain: 4fj2 Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4fj2 Structural basis for inhibition of 17 beta-hydroxysteroid dehydrogenases by phytoestrogens: The case of fungal 17 beta-HSDcl.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): G199 F205 V208 S209 Y212 I213 M227 A228
• Binding residue (residue number reindexed from 1): G189 F195 V198 S199 Y202 I203 M217 A218
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G29 S153 N154 H164 Y167 K171 Y212
• Catalytic site (residue number reindexed from 1): G19 S143 N144 H154 Y157 K161 Y202
• Enzyme Commision number: 1.1.1.62: 17beta-estradiol 17-dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0016614 oxidoreductase activity, acting on CH-OH group of donors

External links

• PDB: RCSB:4fj2, PDBe:4fj2, PDBj:4fj2
• PDBsum: 4fj2
• PubMed: 28259640
• UniProt: O93874