Structure of PDB 9eu8 Chain A Binding Site BS01

Receptor Information

>9eu8 Chain A (length=128) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKGE

Ligand information

Ligand ID

A1H7B

InChI

InChI=1S/C28H38N2O6S/c1-18-24(37-17-29-18)16-36-28(32)21-12-8-9-13-30(21)27(31)25(19-10-6-5-7-11-19)20-14-22(33-2)26(35-4)23(15-20)34-3/h14-15,17,19,21,25H,5-13,16H2,1-4H3/t21-,25-/m0/s1

InChIKey

QGFACBYRMIEZCB-OFVILXPXSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4scnc4C
OpenEye OEToolkits 2.0.7	Cc1c(scn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
OpenEye OEToolkits 2.0.7	Cc1c(scn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
CACTVS 3.385	COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4scnc4C

Formula

C28 H38 N2 O6 S

Name

(4-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate

ChEMBL

DrugBank

ZINC

PDB chain

9eu8 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	9eu8 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	Y57 K60 D68 F77 Q85 I87 W90 Y113 S118 K121 I122 F130
Binding residue (residue number reindexed from 1)	Y45 K48 D56 F65 Q73 I75 W78 Y101 S106 K109 I110 F118
Annotation score	1

Enzymatic activity

Enzyme Commision number

5.2.1.8: peptidylprolyl isomerase.

External links

PDB	RCSB:9eu8, PDBe:9eu8, PDBj:9eu8
PDBsum	9eu8
PubMed	38818693
UniProt	Q13451\|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

[Back to BioLiP]