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BioLiP

Structure of PDB 2aia Chain A Binding Site BS01

Receptor Information
>2aia Chain A (length=192) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAIERISKAAHLIDMCDIIREGNPSLRTVAEEVTFPLSDQEIILGEKMMQ
FLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNAYDLEAIMYN
PKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRI
KLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLILE
Ligand information
Ligand IDSB8
InChIInChI=1S/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2
InChIKeyZHFKBNAHHTUQBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)c2cccc(c2)OCCN(C=O)O
ACDLabs 10.04O=CN(O)CCOc1cc(ccc1)C(=O)c2ccccc2
CACTVS 3.341ON(CCOc1cccc(c1)C(=O)c2ccccc2)C=O
FormulaC16 H15 N O4
Name2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE;
SB-543668
ChEMBL
DrugBankDB08524
ZINCZINC000014976917
PDB chain2aia Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2aia Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G71 Q76 L123 G126 E128 G129 C130 L131 Y166 V170 H173 E174 H177
Binding residue
(residue number reindexed from 1)		G71 Q76 L113 G116 E117 G118 C119 L120 Y155 V159 H162 E163 H166
Annotation score1
Binding affinityMOAD: ic50=3.9uM
PDBbind-CN: -logKd/Ki=5.41,IC50=3.9uM
BindingDB: IC50=3900nM
Enzymatic activity
Catalytic site (original residue number in PDB) G71 Q76 C130 L131 H173 E174 H177
Catalytic site (residue number reindexed from 1) G71 Q76 C119 L120 H162 E163 H166
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:0043686 co-translational protein modification

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2aia, PDBe:2aia, PDBj:2aia
PDBsum2aia
PubMed12538898
UniProtQ8DP79|DEF_STRR6 Peptide deformylase (Gene Name=def)

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