Structure of PDB 6tx4 Chain A Binding Site BS02

Receptor Information
>6tx4 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 IDHRZ
InChIInChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
InChIKeyUBQKCCHYAOITMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NC=CC=C1
OpenEye OEToolkits 2.0.6C1=CC(=O)NC=C1
FormulaC5 H5 N O
Name1~{H}-pyridin-2-one
ChEMBLCHEMBL662
DrugBank
ZINCZINC000008737707
PDB chain6tx4 Chain A Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tx4 Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
Resolution1.06 Å
Binding residue
(original residue number in PDB)		T46 A95
Binding residue
(residue number reindexed from 1)		T34 A83
Annotation score1
Binding affinityMOAD: Kd=1.3nM
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:6tx4, PDBe:6tx4, PDBj:6tx4
PDBsum6tx4
PubMed32420743
UniProtQ13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)

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