Structure of PDB 9euc Chain B Binding Site BS01

Receptor Information

>9euc Chain B (length=121) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
KFDSSHPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSL
PKIPSNATLFFEIELLDFKGE

Ligand information

Ligand ID

A1H7F

InChI

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

InChIKey

SLRMGPGDBBZIPB-OZXSUGGESA-N

SMILES

Software	SMILES
CACTVS 3.385	CCn1cc(COC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)cn1
CACTVS 3.385	CCn1cc(COC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)cn1
OpenEye OEToolkits 2.0.7	CCn1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
OpenEye OEToolkits 2.0.7	CCn1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4

Formula

C29 H41 N3 O6

Name

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

ChEMBL

DrugBank

ZINC

PDB chain

9euc Chain B 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	9euc 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	Y57 D68 F77 V86 I87 W90 Y113 I122 F130
Binding residue (residue number reindexed from 1)	Y45 D53 F58 V67 I68 W71 Y94 I103 F111
Annotation score	1

Enzymatic activity

Enzyme Commision number

5.2.1.8: peptidylprolyl isomerase.

External links

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

[Back to BioLiP]