Structure of PDB 4j5a Chain X Binding Site BS01

Receptor Information
>4j5a Chain X (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 ID67Z
InChIInChI=1S/C22H28N4O4/c1-29-17-9-10-20(30-2)18(12-17)19-4-3-11-26(19)21(27)14-25-22(28)24-13-15-5-7-16(23)8-6-15/h5-10,12,19H,3-4,11,13-14,23H2,1-2H3,(H2,24,25,28)/t19-/m1/s1
InChIKeyBLBIXVAZFDEMKW-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(c(c1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)OC
CACTVS 3.370COc1ccc(OC)c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
ACDLabs 12.01O=C(N2C(c1c(OC)ccc(OC)c1)CCC2)CNC(=O)NCc3ccc(N)cc3
OpenEye OEToolkits 1.7.6COc1ccc(c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)OC
CACTVS 3.370COc1ccc(OC)c(c1)[CH]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
FormulaC22 H28 N4 O4
Name1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
ChEMBL
DrugBank
ZINCZINC000098208537
PDB chain4j5a Chain X Residue 301 [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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PDB4j5a Rationnal Design of small-molecule inhibitors of human Cyclophilins and HCV replication.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		R97 F102 M103 Q105 A143 N144 Q153 F155 L164 H168
Binding residue
(residue number reindexed from 1)		R54 F59 M60 Q62 A100 N101 Q110 F112 L121 H125
Annotation score1
Enzymatic activity
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:4j5a, PDBe:4j5a, PDBj:4j5a
PDBsum4j5a
PubMed
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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