Structure of PDB 3rck Chain X Binding Site BS03

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 210 [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)		F102 M103 Q105 A143 N144 H168
Binding residue
(residue number reindexed from 1)		F59 M60 Q62 A100 N101 H125
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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