Structure of PDB 5cbw Chain A Binding Site BS01

Receptor Information
>5cbw 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 ID4ZO
InChIInChI=1S/C14H19N3O4/c1-3-21-13(19)9-16-14(20)15-8-11-4-6-12(7-5-11)17-10(2)18/h4-7H,3,8-9H2,1-2H3,(H,17,18)(H2,15,16,20)
InChIKeyZMKOCMUFOUNWFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(=O)(C)Nc1ccc(cc1)CNC(NCC(=O)OCC)=O
OpenEye OEToolkits 1.9.2CCOC(=O)CNC(=O)NCc1ccc(cc1)NC(=O)C
CACTVS 3.385CCOC(=O)CNC(=O)NCc1ccc(NC(C)=O)cc1
FormulaC14 H19 N3 O4
Nameethyl N-{[4-(acetylamino)benzyl]carbamoyl}glycinate
ChEMBLCHEMBL3799875
DrugBank
ZINCZINC000211364046
PDB chain5cbw 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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PDB5cbw Human Cyclophilin D Complexed with Inhibitor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R55 Q63 G72 A101 N102 T107 Q111 F113 H126
Binding residue
(residue number reindexed from 1)		R54 Q62 G71 A100 N101 T106 Q110 F112 H125
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:5cbw, PDBe:5cbw, PDBj:5cbw
PDBsum5cbw
PubMed
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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