Structure of PDB 3rci Chain X Binding Site BS01

Receptor Information
>3rci 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 IDM3I
InChIInChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6)
InChIKeyFKPXGNGUVSHWQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(no1)N
CACTVS 3.370Cc1onc(N)c1
ACDLabs 12.01n1oc(cc1N)C
FormulaC4 H6 N2 O
Name5-methyl-1,2-oxazol-3-amine
ChEMBLCHEMBL3183354
DrugBank
ZINCZINC000016981047
PDB chain3rci Chain X Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rci Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		R97 A143 N144 F155 H168
Binding residue
(residue number reindexed from 1)		R54 A100 N101 F112 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:3rci, PDBe:3rci, PDBj:3rci
PDBsum3rci
PubMed27652979
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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