Structure of PDB 6jet Chain A Binding Site BS02

Receptor Information
>6jet Chain A (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 IDBB2
InChIInChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
InChIKeyXJLATMLVMSFZBN-VYDXJSESSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCC[CH](CC(=O)NO)C(=O)N[CH](C(C)C)C(=O)N1CCC[CH]1CO
OpenEye OEToolkits 1.5.0CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO
ACDLabs 10.04O=C(N1C(CO)CCC1)C(NC(=O)C(CC(=O)NO)CCCCC)C(C)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO
FormulaC19 H35 N3 O5
NameACTINONIN;
2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE
ChEMBLCHEMBL308333
DrugBankDB04310
ZINCZINC000003979014
PDB chain6jet Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jet Actinonin bound crystal structure of class I type a peptide deformylase from Acinetobacter baumannii
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G44 I45 G46 Q51 E89 G91 C92 L93 H134 E135 H138
Binding residue
(residue number reindexed from 1)		G43 I44 G45 Q50 E88 G90 C91 L92 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

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Molecular Function
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Biological Process
External links
PDB RCSB:6jet, PDBe:6jet, PDBj:6jet
PDBsum6jet
PubMed
UniProtB0VNL8|DEF_ACIBS Peptide deformylase (Gene Name=def)

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