Structure of PDB 6jfr Chain A Binding Site BS01

Receptor Information
>6jfr Chain A (length=183) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTMKDIIRDGHPTLRQKAAELELPLTKEEKETLIAMREFLVNSQDEEIA
KRYGLRSGVGLAAPQINISKRMIAVLIPDDGSGKSYDYMLVNPKIVSHSV
QEAYLPTGEGCLSVDDNVAGLVHRHNRITIKAKDIEGNDIQLRLKGYPAI
VFQHEIDHLNGVMFYDHIDKNHPLQPHTDAVEV
Ligand information
Ligand IDK3U
InChIInChI=1S/C19H17F3O2S/c20-19(21,22)12-16(11-14-7-3-1-4-8-14)18(24)25-13-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1
InChIKeyCADIQQIULRUWPM-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c2ccccc2
ACDLabs 12.01O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2)CC(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(CC(F)(F)F)C(=O)SCC(=O)c2ccccc2
CACTVS 3.385FC(F)(F)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
CACTVS 3.385FC(F)(F)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
FormulaC19 H17 F3 O2 S
NameS-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
ChEMBL
DrugBank
ZINC
PDB chain6jfr Chain A Residue 203 [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]
PDB6jfr K3U bound crystal structure of class II peptide deformylase from methicillin resistant Staphylococcus aureus
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S57 G58 V59 G60 Q65 G110 C111 L112 H154 E155
Binding residue
(residue number reindexed from 1)		S57 G58 V59 G60 Q65 G110 C111 L112 H154 E155
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G60 Q65 C111 L112 H154 E155 H158
Catalytic site (residue number reindexed from 1) G60 Q65 C111 L112 H154 E155 H158
Enzyme Commision number 3.5.1.88: peptide deformylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0042586 peptide deformylase activity
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0018206 peptidyl-methionine modification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6jfr, PDBe:6jfr, PDBj:6jfr
PDBsum6jfr
PubMed
UniProtP68826|DEF_STAAU Peptide deformylase (Gene Name=def)

[Back to BioLiP]