Structure of PDB 6tx7 Chain A Binding Site BS01

Receptor Information
>6tx7 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 IDV1L
InChIInChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
InChIKeyXUWHAWMETYGRKB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1CCNC(=O)C1
CACTVS 3.385O=C1CCCCN1
FormulaC5 H9 N O
Namepiperidin-2-one;
valerolactam
ChEMBLCHEMBL12193
DrugBank
ZINCZINC000003860817
PDB chain6tx7 Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tx7 Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
Resolution1.13 Å
Binding residue
(original residue number in PDB)		Y57 V86 I87 W90 Y113
Binding residue
(residue number reindexed from 1)		Y45 V74 I75 W78 Y101
Annotation score1
Binding affinityMOAD: Kd=2.7nM
BindingDB: Kd=2800000nM
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:6tx7, PDBe:6tx7, PDBj:6tx7
PDBsum6tx7
PubMed32420743
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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