Structure of PDB 5cbv Chain A Binding Site BS01

Receptor Information
>5cbv 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 ID4ZP
InChIInChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-10-13-5-3-6-14(9-13)15-7-4-8-18-11-15/h3-9,11H,2,10,12H2,1H3,(H2,19,20,22)
InChIKeyMLAVNVQEXCHEOH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCOC(=O)CNC(=O)NCc1cccc(c1)c2cccnc2
ACDLabs 12.01C(NC(NCC(=O)OCC)=O)c2cccc(c1cccnc1)c2
FormulaC17 H19 N3 O3
Nameethyl N-{[3-(pyridin-3-yl)benzyl]carbamoyl}glycinate
ChEMBLCHEMBL3799069
DrugBank
ZINCZINC000584905138
PDB chain5cbv Chain A Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cbv Human Cyclophilin D Complexed with Inhibitor
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R55 M61 G72 T73 A101 N102 Q111 F113 H126
Binding residue
(residue number reindexed from 1)		R54 M60 G71 T72 A100 N101 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5cbv, PDBe:5cbv, PDBj:5cbv
PDBsum5cbv
PubMed
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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