Structure of PDB 4j5c Chain X Binding Site BS01

Receptor Information
>4j5c 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 ID7I6
InChIInChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)/t20-,21+/m0/s1
InChIKeySXQHCTVKKRKZEF-LEWJYISDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CSCC[C@@H](C(=O)N1CCC[C@@H]1c2ccccc2SC)NC(=O)NCc3ccc(cc3)N
CACTVS 3.370CSCC[CH](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCC[CH]2c3ccccc3SC
ACDLabs 12.01O=C(N2C(c1c(SC)cccc1)CCC2)C(NC(=O)NCc3ccc(N)cc3)CCSC
OpenEye OEToolkits 1.7.6CSCCC(C(=O)N1CCCC1c2ccccc2SC)NC(=O)NCc3ccc(cc3)N
CACTVS 3.370CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCC[C@@H]2c3ccccc3SC
FormulaC24 H32 N4 O2 S2
Name1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea
ChEMBLCHEMBL3797711
DrugBank
ZINCZINC000098208574
PDB chain4j5c 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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PDB4j5c Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.
Resolution1.03 Å
Binding residue
(original residue number in PDB)		R97 F102 M103 Q105 R124 A143 N144 Q153 F155 H168
Binding residue
(residue number reindexed from 1)		R54 F59 M60 Q62 R81 A100 N101 Q110 F112 H125
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.52,IC50=3.0uM
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:4j5c, PDBe:4j5c, PDBj:4j5c
PDBsum4j5c
PubMed27652979
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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