Structure of PDB 1g27 Chain A Binding Site BS01

Receptor Information
>1g27 Chain A (length=164) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVLQVLHIPDERLRKVAKPVEEVNAEIQRIVDDMFETMYAEEGIGLAATQ
VDIHQRIIVIDVSENRDERLVLINPELLEKSGETGIEEGCLSIPEQRALV
PRAEKVKIRALDRDGKPFELEADGLLAICIQHEMDHLVGKLFMDYLSPLK
QQRIRQKVEKLDRL
Ligand information
Ligand IDBB1
InChIInChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
InChIKeyAVDLWYHBABSSHC-CHWSQXEVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCC[CH](CN(O)C=O)C(=O)N[CH](C(=O)N(C)C)C(C)(C)C
CACTVS 3.341CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
OpenEye OEToolkits 1.5.0CCCC[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
ACDLabs 10.04O=C(N(C)C)C(NC(=O)C(CCCC)CN(O)C=O)C(C)(C)C
OpenEye OEToolkits 1.5.0CCCCC(CN(C=O)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C
FormulaC16 H31 N3 O4
Name2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE;
BB-3497
ChEMBLCHEMBL431210
DrugBankDB04368
ZINC
PDB chain1g27 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1g27 Antibiotic activity and characterization of BB-3497, a novel peptide deformylase inhibitor.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G43 I44 G45 Q50 G89 C90 L91 C129 H132 E133 H136
Binding residue
(residue number reindexed from 1)		G43 I44 G45 Q50 G89 C90 L91 C129 H132 E133 H136
Annotation score1
Binding affinityMOAD: ic50=7nM
PDBbind-CN: -logKd/Ki=8.15,IC50=7nM
Enzymatic activity
Catalytic site (original residue number in PDB) G45 Q50 C90 L91 H132 E133 H136
Catalytic site (residue number reindexed from 1) G45 Q50 C90 L91 H132 E133 H136
Enzyme Commision number 3.5.1.88: peptide deformylase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008198 ferrous iron binding
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0042586 peptide deformylase activity
GO:0043022 ribosome binding
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0043686 co-translational protein modification
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1g27, PDBe:1g27, PDBj:1g27
PDBsum1g27
PubMed11158755
UniProtP0A6K3|DEF_ECOLI Peptide deformylase (Gene Name=def)

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