Structure of PDB 6jeu Chain B Binding Site BS02

Receptor Information
>6jeu Chain B (length=170) Species: 1409923 (Acinetobacter baumannii MRSN 3527) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLPILSFPDPRLRTIAKPVEEVTDEIRQLAADMFETMYAAPGIGLAASQ
VDRHIQLIVMDLSESKDEPMVFINPKVTPLTEETQPYEEGCLSVPQIYDK
VDRPSRVKIEAINLEGQAFEIEADGLLAVCIQHEMDHLNGKLFVDYLSPL
KRQRAREKVEKIVRQREREK
Ligand information
Ligand IDK1U
InChIInChI=1S/C19H18O4S/c20-17(15-9-5-2-6-10-15)13-24-19(23)16(12-18(21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)/t16-/m1/s1
InChIKeyXBDWLLDIBQGWMW-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@H](CC(=O)O)C(=O)SCC(=O)c2ccccc2
CACTVS 3.385OC(=O)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
ACDLabs 12.01OC(CC(Cc1ccccc1)C(=O)SCC(=O)c2ccccc2)=O
CACTVS 3.385OC(=O)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(CC(=O)O)C(=O)SCC(=O)c2ccccc2
FormulaC19 H18 O4 S
Name(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6jeu Chain B Residue 202 [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]
PDB6jeu K1U bound crystal peptide deformylase from Acinetobacter baumanii
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G44 I45 G46 Q51 E90 G91 C92 L93 Y99 H134 E135 H138
Binding residue
(residue number reindexed from 1)		G43 I44 G45 Q50 E89 G90 C91 L92 Y98 H133 E134 H137
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) G45 Q50 C91 L92 H133 E134 H137
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:6jeu, PDBe:6jeu, PDBj:6jeu
PDBsum6jeu
PubMed
UniProtB0VNL8|DEF_ACIBS Peptide deformylase (Gene Name=def)

[Back to BioLiP]