Structure of PDB 4fj0 Chain D Binding Site BS02

Receptor Information

>4fj0 Chain D (length=261) Species: 5503 (Curvularia lunata)

TYIPGRLDGKVALVTGSGRGIGAAVAVHLGRLGAKVVVNYANSTKDAEKV
VSEIKALGSDAIAIKADIRQVPEIVKLFDQAVAHFGHLDIAVSNSGVVSF
GHLKDVTEEEFDRVFSLNTRGQFFVAREAYRHLTEGGRIVLTSSNTSKDF
SVPKHSLYSGSKGAVDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHEVS
HHYIPNGTSYTAEQRQQMAAHASPLHRNGWPQDVANVVGFLVSKEGEWVN
GKVLTLDGGAA

Ligand information

• Ligand ID: HHF
• InChI: InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H
• InChIKey: UWQJWDYDYIJWKY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C1c3c(OC(=C1O)c2ccccc2)cc(O)cc3
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)C2=C(C(=O)c3ccc(cc3O2)O)O
  CACTVS 3.370: Oc1ccc2C(=O)C(=C(Oc2c1)c3ccccc3)O
• Formula: C15 H10 O4
• Name: 3,7-dihydroxy-2-phenyl-4H-chromen-4-one
• ChEMBL: CHEMBL210276
• ZINC: ZINC000006116596
• PDB chain: 4fj0 Chain D Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4fj0 Structural basis for inhibition of 17 beta-hydroxysteroid dehydrogenases by phytoestrogens: The case of fungal 17 beta-HSDcl.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): S153 N154 G199 F205 S209 Y212 A228
• Binding residue (residue number reindexed from 1): S144 N145 G190 F196 S200 Y203 A219
• 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): G20 S144 N145 H155 Y158 K162 Y203
• 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:4fj0, PDBe:4fj0, PDBj:4fj0
• PDBsum: 4fj0
• PubMed: 28259640
• UniProt: O93874