Structure of PDB 5ccn Chain A Binding Site BS01

Receptor Information
>5ccn Chain A (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 ID4ZZ
InChIInChI=1S/C17H20N4O3/c1-2-24-16(22)11-21-17(23)20-9-12-4-3-5-13(8-12)14-6-7-19-10-15(14)18/h3-8,10H,2,9,11,18H2,1H3,(H2,20,21,23)
InChIKeyBMVIHQIQLWPWDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCOC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2N
ACDLabs 12.01c2(c1c(cncc1)N)cccc(c2)CNC(NCC(=O)OCC)=O
FormulaC17 H20 N4 O3
Nameethyl N-{[3-(3-aminopyridin-4-yl)benzyl]carbamoyl}glycinate
ChEMBLCHEMBL3798030
DrugBank
ZINCZINC000584905105
PDB chain5ccn Chain A Residue 206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ccn Human Cyclophilin D Complexed with Inhibitor
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R55 M61 Q63 G72 T73 A101 N102 T107 Q111 F113
Binding residue
(residue number reindexed from 1)		R54 M60 Q62 G71 T72 A100 N101 T106 Q110 F112
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R55 F60 Q63 N102 F113 L122 H126
Catalytic site (residue number reindexed from 1) R54 F59 Q62 N101 F112 L121 H125
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:5ccn, PDBe:5ccn, PDBj:5ccn
PDBsum5ccn
PubMed
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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