Structure of PDB 5cbu Chain A Binding Site BS01

Receptor Information
>5cbu 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 ID4ZM
InChIInChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-11-13-4-3-5-15(10-13)14-6-8-18-9-7-14/h3-10H,2,11-12H2,1H3,(H2,19,20,22)
InChIKeyRQULFHOUPQXHRG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N(CC(OCC)=O)C(NCc1cc(ccc1)c2ccncc2)=O
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCOC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2
FormulaC17 H19 N3 O3
Nameethyl N-{[3-(pyridin-4-yl)benzyl]carbamoyl}glycinate
ChEMBL
DrugBank
ZINCZINC000584905158
PDB chain5cbu 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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PDB5cbu Human Cyclophilin D Complexed with Inhibitor.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R55 M61 R82 A101 N102 A103 T107 Q111 F113
Binding residue
(residue number reindexed from 1)		R54 M60 R81 A100 N101 A102 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:5cbu, PDBe:5cbu, PDBj:5cbu
PDBsum5cbu
PubMed
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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