Structure of PDB 4dr9 Chain A Binding Site BS02

Receptor Information
>4dr9 Chain A (length=182) Species: 269084 (Synechococcus elongatus PCC 6301) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAAVAIRVAKKKLAKPPLDLHYLGDRVLRQPAKRVSRIDDELRQTIRQML
QTMYSADGIGLAAPQVGINKQLIVIDLELPPLVLINPKIERTAGDLEQCQ
EGCLSIPGVYLDVERPEIVEVSYKDENGRPQRLVADGLLARCIQHEMDHL
NGVLFVDRVENRLELNEALDKKGFAVQAVRPV
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 chain4dr9 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dr9 Structure and function of a cyanophage-encoded peptide deformylase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G59 I60 G61 Q66 E107 G108 C109 L110 H151 E152 H155
Binding residue
(residue number reindexed from 1)		G58 I59 G60 Q65 E101 G102 C103 L104 H145 E146 H149
Annotation score1
Binding affinityMOAD: ic50=10nM
PDBbind-CN: -logKd/Ki=8.00,IC50=10nM
Enzymatic activity
Catalytic site (original residue number in PDB) G61 Q66 C109 L110 H151 E152 H155
Catalytic site (residue number reindexed from 1) G60 Q65 C103 L104 H145 E146 H149
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:4dr9, PDBe:4dr9, PDBj:4dr9
PDBsum4dr9
PubMed23407310
UniProtA0A0H3JZJ4

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