Structure of PDB 8g9v Chain E Binding Site BS02

Receptor Information

>8g9v Chain E (length=293) Species: 9606 (Homo sapiens)

GNIILEILLLLITIIYSYLESLVKFFIPQRRKSVAGEIVLITGAGHGIGR
QTTYEFAKRKSRLVLWDINKHGVEETAAECRKLGVTAHAYVVDCSNREEI
YRSLNQVKKEVGDVTIVVNNAGTVYPADLLSTKDEEITKTFEVNILGHFW
ITKALLPSMMKRNHGHIVTVASVCGHEGIPYLIPYCSSKFAAVGFHRGLT
SELQALGKTGIKTSCLCPVFVNTGFTKNPSTRLWPVLETDEVVRSLIDGI
LTNKKMIFVPSYINIFLRLQKFLPERASAILNRMQNIQFEAVV

Ligand information

• Ligand ID: YYC
• InChI: InChI=1S/C22H21NO6S2/c1-14-4-10-19(11-5-14)30(26,27)20-12-15(2)13-21(16(20)3)31(28,29)23-18-8-6-17(7-9-18)22(24)25/h4-13,23H,1-3H3,(H,24,25)
• InChIKey: VUONIWZYCHRGQL-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: Cc1c(cc(C)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)O)S(=O)(=O)c1ccc(C)cc1
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)S(=O)(=O)c2cc(cc(c2C)S(=O)(=O)Nc3ccc(cc3)C(=O)O)C
  CACTVS 3.385: Cc1ccc(cc1)[S](=O)(=O)c2cc(C)cc(c2C)[S](=O)(=O)Nc3ccc(cc3)C(O)=O
• Formula: C22 H21 N O6 S2
• Name: 4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid
• ChEMBL: CHEMBL1611405
• PDB chain: 8g9v Chain E Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8g9v Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13.
• Resolution: 2.645 Å
• Binding residue (original residue number in PDB): S172 V173 C174 I179 Y185 V219 F220 F225 W234 F266
• Binding residue (residue number reindexed from 1): S172 V173 C174 I179 Y185 V219 F220 F225 W234 F266
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.-
  1.1.1.105: all-trans-retinol dehydrogenase (NAD(+)).
  1.1.1.62: 17beta-estradiol 17-dehydrogenase.

External links

• PDB: RCSB:8g9v, PDBe:8g9v, PDBj:8g9v
• PDBsum: 8g9v
• PubMed: 37620305
• UniProt: Q7Z5P4|DHB13_HUMAN 17-beta-hydroxysteroid dehydrogenase 13 (Gene Name=HSD17B13)