Structure of PDB 3r4g Chain A Binding Site BS01

Receptor Information
>3r4g 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 ID4SO
InChIInChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
InChIKeyUCAGLBKTLXCODC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c1ccc(C(=O)O)cc1
CACTVS 3.370N[S](=O)(=O)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)O)S(=O)(=O)N
FormulaC7 H7 N O4 S
Name4-sulfamoylbenzoic acid
ChEMBLCHEMBL414
DrugBank
ZINCZINC000000001099
PDB chain3r4g Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r4g Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		N55 K57 K183 K196
Binding residue
(residue number reindexed from 1)		N12 K14 K140 K153
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:3r4g, PDBe:3r4g, PDBj:3r4g
PDBsum3r4g
PubMed27652979
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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