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BioLiP

Structure of PDB 9eue Chain B Binding Site BS01

Receptor Information
>9eue 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 IDA1H68
InChIInChI=1S/C28H39N3O6/c1-30-17-19(16-29-30)18-37-28(33)22-12-8-9-13-31(22)27(32)25(20-10-6-5-7-11-20)21-14-23(34-2)26(36-4)24(15-21)35-3/h14-17,20,22,25H,5-13,18H2,1-4H3/t22-,25-/m0/s1
InChIKeyAJBBOEPXPCJPNB-DHLKQENFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
CACTVS 3.385COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(C)c4
OpenEye OEToolkits 2.0.7Cn1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
CACTVS 3.385COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(C)c4
FormulaC28 H39 N3 O6
Name(1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain9eue Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9eue 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y57 D68 F77 V86 W90 Y113 K121 F130
Binding residue
(residue number reindexed from 1)		Y45 D56 F65 V74 W78 Y101 K109 F118
Annotation score1
Enzymatic activity
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
External links
PDB RCSB:9eue, PDBe:9eue, PDBj:9eue
PDBsum9eue
PubMed38818693
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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