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Receptor Information

>8g93 Chain A (length=258) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LLLLLTIIYSYLEALVKVFFPRKRKSVAGEIVLITGAGHGIGRWTAYEFA
KQKSRLVLWDINKHGVEETAAECRKLGATVHTFVVDCGNREDIYNSVKQV
KKEVGDVTILVNNAGTVYPADLLSTKDEEITKTFEINILGHFWITKALLP
SMIKRNHGHIVTVASVCGHEGIPYLIPYCSSKFAAVGFHRALTLELQALG
ITGIKTSCLCPVFVNTGFTKNPLETDTVARSLIDGILTNKKMIFVPSYYN
IYLILDKF

Ligand ID

YXW

InChI

InChI=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-

InChIKey

GPSLYTIDVZDODP-HNSKJHPRSA-N

SMILES

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1F)C(=O)NC[C]2(O)CC[CH](CC2)COc3ccccc3F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)OCC2CCC(CC2)(CNC(=O)c3ccc(c(c3)F)O)O)F
CACTVS 3.385	Oc1ccc(cc1F)C(=O)NC[C@@]2(O)CC[C@H](CC2)COc3ccccc3F
ACDLabs 12.01	OC1(CNC(=O)c2ccc(O)c(F)c2)CCC(CC1)COc1ccccc1F

Formula

C21 H23 F2 N O4

Name

3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide

ChEMBL

DrugBank

ZINC

PDB chain

8g93 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8g93 Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13.
Resolution	1.91 Å
Binding residue (original residue number in PDB)	S172 C174 P180 Y181 L182 Y185 F220 T226 K227
Binding residue (residue number reindexed from 1)	S165 C167 P173 Y174 L175 Y178 F213 T219 K220
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0000166	nucleotide binding

PDB	RCSB:8g93, PDBe:8g93, PDBj:8g93
PDBsum	8g93
PubMed	37620305
UniProt	A0A8I3RYU0

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Structure of PDB 8g93 Chain A Binding Site BS02