Structure of PDB 6jew Chain B Binding Site BS02

Receptor Information
>6jew Chain B (length=169) Species: 1409923 (Acinetobacter baumannii MRSN 3527) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLPILSFPDPRLRTIAKPVEEVTDEIRQLAADMFETMYAAPGIGLAASQV
DRHIQLIVMDLSESKDEPMVFINPKVTPLTTQPYEEGCLSVPQIYDKVDR
PSRVKIEAINLEGQAFEIEADGLLAVCIQHEMDHLNGKLFVDYLSPLKRQ
RAREKVEKIVRQREREKVA
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 chain6jew Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jew K3U bound crystal peptide deformylase from Acinetobacter baumanii
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G44 I45 G46 Q51 E90 G91 C92 L93 Y99 C131 H134 E135
Binding residue
(residue number reindexed from 1)		G42 I43 G44 Q49 E86 G87 C88 L89 Y95 C127 H130 E131
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G46 Q51 C92 L93 H134 E135 H138
Catalytic site (residue number reindexed from 1) G44 Q49 C88 L89 H130 E131 H134
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:6jew, PDBe:6jew, PDBj:6jew
PDBsum6jew
PubMed
UniProtB0VNL8|DEF_ACIBS Peptide deformylase (Gene Name=def)

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