Structure of PDB 6tx5 Chain A Binding Site BS01

Receptor Information
>6tx5 Chain A (length=128) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKGE
Ligand information
Ligand ID4MZ
InChIInChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
InChIKeyXLSZMDLNRCVEIJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(cnc1)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		Cc1c[nH]cn1
FormulaC4 H6 N2
Name4-METHYLIMIDAZOLE
ChEMBLCHEMBL1230309
DrugBankDB03385
ZINCZINC000008283845
PDB chain6tx5 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tx5 Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
Resolution1.08 Å
Binding residue
(original residue number in PDB)		D68 W90 Y113
Binding residue
(residue number reindexed from 1)		D56 W78 Y101
Annotation score1
Binding affinityMOAD: Kd=2.9nM
BindingDB: Kd=2900000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y57 F67 D68 I87 Y113 F130
Catalytic site (residue number reindexed from 1) Y45 F55 D56 I75 Y101 F118
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity

View graph for
Molecular Function
External links
PDB RCSB:6tx5, PDBe:6tx5, PDBj:6tx5
PDBsum6tx5
PubMed32420743
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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