Structure of PDB 2aie Chain P Binding Site BS01

Receptor Information
>2aie Chain P (length=194) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAIERIVKAAHLIDMCDIIREGNPSLRTVAEEVTFPLSDQEIILGEKMMQ
FLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNIEAYDLEAIM
YNPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKH
RIKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLILE
Ligand information
Ligand IDSB9
InChIInChI=1S/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3
InChIKeyFJYUGRZKJXCRFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(n1)CCCN(C=O)O
CACTVS 3.341Cc1cccc(CCCN(O)C=O)n1
ACDLabs 10.04O=CN(O)CCCc1nc(ccc1)C
FormulaC10 H14 N2 O2
NameHYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE;
SB-505684
ChEMBL
DrugBankDB08525
ZINCZINC000014976920
PDB chain2aie Chain P Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2aie 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 E128 C130 L131 Y166 H173 E174 H177
Binding residue
(residue number reindexed from 1)		G71 Q76 L115 E119 C121 L122 Y157 H164 E165 H168
Annotation score1
Binding affinityMOAD: ic50=2.2uM
PDBbind-CN: -logKd/Ki=5.66,IC50=2.2uM
BindingDB: IC50=2200nM
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2aie, PDBe:2aie, PDBj:2aie
PDBsum2aie
PubMed12538898
UniProtQ8DP79|DEF_STRR6 Peptide deformylase (Gene Name=def)

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