Structure of PDB 3r59 Chain A Binding Site BS01

Receptor Information
>3r59 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 ID3AO
InChIInChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
InChIKeyCKQHAYFOPRIUOM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=O)c1cccc(N)c1
ACDLabs 12.01O=C(c1cc(N)ccc1)C
OpenEye OEToolkits 1.7.0CC(=O)c1cccc(c1)N
FormulaC8 H9 N O
Name1-(3-aminophenyl)ethanone
ChEMBLCHEMBL3408644
DrugBank
ZINCZINC000000157542
PDB chain3r59 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3r59 Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		T115 R124 N144 Q153
Binding residue
(residue number reindexed from 1)		T72 R81 N101 Q110
Annotation score1
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:3r59, PDBe:3r59, PDBj:3r59
PDBsum3r59
PubMed27652979
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

[Back to BioLiP]