Structure of PDB 4eox Chain P Binding Site BS01

Receptor Information
>4eox Chain P (length=192) Species: 171101 (Streptococcus pneumoniae R6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAIERITKAAHLIDMNDIIREGNPTLRTVAEEVTFPLSDQEIILGEKMMQ
FLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNIAYDLEAIMY
NPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHR
IKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLIL
Ligand information
Ligand ID0S5
InChIInChI=1S/C22H29N3O5/c26-15-24(30)14-18(13-16-7-4-5-8-16)22(29)25-12-6-11-19(25)21(28)23-20(27)17-9-2-1-3-10-17/h1-3,9-10,15-16,18-19,30H,4-8,11-14H2,(H,23,27,28)/t18-,19+/m1/s1
InChIKeyJPSWIPZHYDYDLN-MOPGFXCFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(=O)c1ccccc1)C3N(C(=O)C(CC2CCCC2)CN(O)C=O)CCC3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3CCCC3)CN(C=O)O
CACTVS 3.370ON(C[CH](CC1CCCC1)C(=O)N2CCC[CH]2C(=O)NC(=O)c3ccccc3)C=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)NC(=O)C2CCCN2C(=O)C(CC3CCCC3)CN(C=O)O
CACTVS 3.370ON(C[C@@H](CC1CCCC1)C(=O)N2CCC[C@H]2C(=O)NC(=O)c3ccccc3)C=O
FormulaC22 H29 N3 O5
NameN-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide
ChEMBLCHEMBL2032119
DrugBank
ZINCZINC000034873861
PDB chain4eox Chain P Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eox Acylprolinamides: a new class of peptide deformylase inhibitors with in vivo antibacterial activity.
Resolution1.783 Å
Binding residue
(original residue number in PDB)		G69 G70 V71 G72 Q77 G129 C130 L131 V170 H173 E174 H177
Binding residue
(residue number reindexed from 1)		G68 G69 V70 G71 Q76 G119 C120 L121 V160 H163 E164 H167
Annotation score1
Binding affinityMOAD: ic50=0.28nM
PDBbind-CN: -logKd/Ki=9.55,IC50=0.28nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4eox, PDBe:4eox, PDBj:4eox
PDBsum4eox
PubMed22579486
UniProtQ8DP79|DEF_STRR6 Peptide deformylase (Gene Name=def)

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