Structure of PDB 8g89 Chain A Binding Site BS02

Receptor Information
>8g89 Chain A (length=285) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIILDLLLLLLTIIYSYLEALVKVFFPRKRKSVAGEIVLITGAGHGIGRW
TAYEFAKQKSRLVLWDINKHGVEETAAECRKLGATVHTFVVDCGNREDIY
NSVKQVKKEVGDVTILVNNAGTVYPADLLSTKDEEITKTFEINILGHFWI
TKALLPSMIKRNHGHIVTVASVCGHGVIPYLIPYCSSKFAAVGFHRALTL
ELQTLGITGIKTSCLCPVFVNTGFTKNPSTRLWPILETDTVARSLIDGIL
TNKKMIFVPSYYNIYLILDKFLPERALAAINHLQN
Ligand information
Ligand IDYXW
InChIInChI=1S/C21H23F2NO4/c22-16-3-1-2-4-19(16)28-12-14-7-9-21(27,10-8-14)13-24-20(26)15-5-6-18(25)17(23)11-15/h1-6,11,14,25,27H,7-10,12-13H2,(H,24,26)/t14-,21-
InChIKeyGPSLYTIDVZDODP-HNSKJHPRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1F)C(=O)NC[C]2(O)CC[CH](CC2)COc3ccccc3F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCC2CCC(CC2)(CNC(=O)c3ccc(c(c3)F)O)O)F
CACTVS 3.385Oc1ccc(cc1F)C(=O)NC[C@@]2(O)CC[C@H](CC2)COc3ccccc3F
ACDLabs 12.01OC1(CNC(=O)c2ccc(O)c(F)c2)CCC(CC1)COc1ccccc1F
FormulaC21 H23 F2 N O4
Name3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide
ChEMBL
DrugBank
ZINC
PDB chain8g89 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8g89 Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13.
Resolution2.222 Å
Binding residue
(original residue number in PDB)		S172 C174 I179 P180 Y181 Y185 F220 T226 K227 N286
Binding residue
(residue number reindexed from 1)		S171 C173 I178 P179 Y180 Y184 F219 T225 K226 N285
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:8g89, PDBe:8g89, PDBj:8g89
PDBsum8g89
PubMed37620305
UniProtA0A8I3RYU0

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