Structure of PDB 3rck Chain X Binding Site BS04

Receptor Information
>3rck Chain X (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGS
TFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMA
NAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGR
TSKKIVITDCGQLS
Ligand information
Ligand ID1FP
InChIInChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2
InChIKeyMSSDTZLYNMFTKN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.370		O=CN1CCNCC1
OpenEye OEToolkits 1.7.0C1CN(CCN1)C=O
FormulaC5 H10 N2 O
Namepiperazine-1-carbaldehyde
ChEMBL
DrugBank
ZINCZINC000000155418
PDB chain3rck Chain X Residue 212 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rck Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.
Resolution1.26 Å
Binding residue
(original residue number in PDB)		K67 D69
Binding residue
(residue number reindexed from 1)		K24 D26
Annotation score1
Enzymatic activity
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
Biological Process
GO:0000413 protein peptidyl-prolyl isomerization
GO:0006457 protein folding

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Molecular Function
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Biological Process
External links
PDB RCSB:3rck, PDBe:3rck, PDBj:3rck
PDBsum3rck
PubMed27652979
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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