Structure of PDB 2ai7 Chain A Binding Site BS01

Receptor Information
>2ai7 Chain A (length=194) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAIERISKAAHLIDMCDIIREGNPSLRTVAEEVTFPLSDQEIILGEKMMQ
FLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNIEAYDLEAIM
YNPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKH
RIKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLILE
Ligand information
Ligand IDSB7
InChIInChI=1S/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2
InChIKeyGELOPWXSYZDPJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCN(CO)O
ACDLabs 10.04
CACTVS 3.341		OCN(O)CCCc1ccccc1
FormulaC10 H15 N O2
Name[HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL;
SB-485345
ChEMBL
DrugBankDB08523
ZINCZINC000033821513
PDB chain2ai7 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ai7 Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G71 Q76 E128 C130 L131 H173 E174 H177
Binding residue
(residue number reindexed from 1)		G71 Q76 E119 C121 L122 H164 E165 H168
Annotation score1
Binding affinityMOAD: ic50=0.4uM
PDBbind-CN: -logKd/Ki=6.40,IC50=0.4uM
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 C121 L122 H164 E165 H168
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:2ai7, PDBe:2ai7, PDBj:2ai7
PDBsum2ai7
PubMed12538898
UniProtQ8DP79|DEF_STRR6 Peptide deformylase (Gene Name=def)

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