Structure of PDB 5ccq Chain A Binding Site BS01

Receptor Information
>5ccq 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 ID502
InChIInChI=1S/C11H16N4O3/c1-2-18-10(16)7-15-11(17)14-6-8-3-4-13-9(12)5-8/h3-5H,2,6-7H2,1H3,(H2,12,13)(H2,14,15,17)
InChIKeyHBRFEPDAWBTTTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)CNC(=O)NCc1ccnc(N)c1
ACDLabs 12.01C(NC(NCC(=O)OCC)=O)c1ccnc(c1)N
OpenEye OEToolkits 1.9.2CCOC(=O)CNC(=O)NCc1ccnc(c1)N
FormulaC11 H16 N4 O3
Nameethyl N-{[(2-aminopyridin-4-yl)methyl]carbamoyl}glycinate
ChEMBL
DrugBank
ZINCZINC000584905125
PDB chain5ccq Chain A Residue 206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ccq Human Cyclophilin D Complexed with Inhibitor
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R55 M61 G72 T73 A101 N102 Q111 F113
Binding residue
(residue number reindexed from 1)		R54 M60 G71 T72 A100 N101 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ccq, PDBe:5ccq, PDBj:5ccq
PDBsum5ccq
PubMed
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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