Structure of PDB 9eu6 Chain A Binding Site BS01

Receptor Information

>9eu6 Chain A (length=122) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFD
SSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGS
LPKIPSNATLFFEIELLDFKGE

Ligand information

Ligand ID

A1H7U

InChI

InChI=1S/C29H41N3O6/c1-19-22(17-30-31(19)2)18-38-29(34)23-13-9-10-14-32(23)28(33)26(20-11-7-6-8-12-20)21-15-24(35-3)27(37-5)25(16-21)36-4/h15-17,20,23,26H,6-14,18H2,1-5H3/t23-,26-/m0/s1

InChIKey

PSPZXGLIXLRMAD-OZXSUGGESA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(C)c4C
CACTVS 3.385	COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(C)c4C
OpenEye OEToolkits 2.0.7	Cc1c(cnn1C)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
OpenEye OEToolkits 2.0.7	Cc1c(cnn1C)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4

Formula

C29 H41 N3 O6

Name

(1,5-dimethylpyrazol-4-yl)methyl (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate

ChEMBL

DrugBank

ZINC

PDB chain

9eu6 Chain A 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	9eu6 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Resolution	1.54 Å
Binding residue (original residue number in PDB)	Y57 G59 D68 F77 V86 W90 Y113 S118 I122 F130
Binding residue (residue number reindexed from 1)	Y39 G41 D50 F59 V68 W72 Y95 S100 I104 F112
Annotation score	1

Enzymatic activity

Enzyme Commision number

5.2.1.8: peptidylprolyl isomerase.

External links

PDB	RCSB:9eu6, PDBe:9eu6, PDBj:9eu6
PDBsum	9eu6
PubMed	38818693
UniProt	Q13451\|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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