Structure of PDB 9eu9 Chain B Binding Site BS01

Receptor Information

>9eu9 Chain B (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

A1H7C

InChI

InChI=1S/C27H35ClN2O6S/c1-33-20-13-18(14-21(34-2)24(20)35-3)23(17-9-5-4-6-10-17)26(31)30-12-8-7-11-19(30)27(32)36-15-22-25(28)29-16-37-22/h13-14,16-17,19,23H,4-12,15H2,1-3H3/t19-,23-/m0/s1

InChIKey

BSUWGRNFALITMP-CVDCTZTESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCCC3C(=O)OCc4c(ncs4)Cl
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4c(ncs4)Cl
CACTVS 3.385	COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4scnc4Cl
CACTVS 3.385	COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4scnc4Cl

Formula

C27 H35 Cl N2 O6 S

Name

(4-chloranyl-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

9eu9 Chain B Residue 201 [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	9eu9 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	Y57 D68 F77 Q85 V86 I87 W90 Y113 F130
Binding residue (residue number reindexed from 1)	Y45 D56 F65 Q73 V74 I75 W78 Y101 F118
Annotation score	1

Enzymatic activity

Enzyme Commision number

5.2.1.8: peptidylprolyl isomerase.

External links

PDB	RCSB:9eu9, PDBe:9eu9, PDBj:9eu9
PDBsum	9eu9
PubMed	38818693
UniProt	Q13451\|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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