Structure of PDB 4j5b Chain A Binding Site BS01

Receptor Information
>4j5b 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 ID6B4
InChIInChI=1S/C21H26N4O2S/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1
InChIKeyBWOIOAFNMATNEP-GOSISDBHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N2C(c1c(SC)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3
OpenEye OEToolkits 1.7.6CSc1ccccc1C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
CACTVS 3.370CSc1ccccc1[CH]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
CACTVS 3.370CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
OpenEye OEToolkits 1.7.6CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
FormulaC21 H26 N4 O2 S
Name1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea
ChEMBLCHEMBL3798755
DrugBank
ZINCZINC000098208542
PDB chain4j5b Chain A 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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PDB4j5b Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		R97 M103 Q105 G114 R124 A143 N144 Q153 F155 H168
Binding residue
(residue number reindexed from 1)		R54 M60 Q62 G71 R81 A100 N101 Q110 F112 H125
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.22,IC50=0.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) R97 F102 Q105 N144 F155 L164 H168
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:4j5b, PDBe:4j5b, PDBj:4j5b
PDBsum4j5b
PubMed27652979
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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