Structure of PDB 9eub Chain B Binding Site BS01

Receptor Information

>9eub Chain B (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NGKKFDSSHPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSA
GSLPKIPSNATLFFEIELLDFKGE

Ligand information

Ligand ID

A1H7E

InChI

InChI=1S/C29H41N3O7/c1-36-24-15-22(16-25(37-2)27(24)38-3)26(21-9-5-4-6-10-21)28(34)32-12-8-7-11-23(32)29(35)39-19-20-17-30-31(18-20)13-14-33/h15-18,21,23,26,33H,4-14,19H2,1-3H3/t23-,26-/m0/s1

InChIKey

NKOOEKXFGPRCRA-OZXSUGGESA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(CCO)c4
CACTVS 3.385	COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(CCO)c4
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCCC3C(=O)OCc4cnn(c4)CCO
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(c4)CCO

Formula

C29 H41 N3 O7

Name

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

ChEMBL

DrugBank

ZINC

PDB chain

9eub 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	9eub 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	Y57 D68 F77 Q85 V86 W90 Y113 S118 I122 F130
Binding residue (residue number reindexed from 1)	Y45 D56 F61 Q69 V70 W74 Y97 S102 I106 F114
Annotation score	1

Enzymatic activity

Enzyme Commision number

5.2.1.8: peptidylprolyl isomerase.

External links

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

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