Structure of PDB 1s17 Chain A Binding Site BS01

Receptor Information
>1s17 Chain A (length=166) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AILNILEFPDPRLRTIAKPVEVVDDAVRQLIDDMFETMYEAPGIGLAATQ
VNVHKRIVVMDLSEDKSEPRVFINPEFEPLTEEMDQYQEGCLSVPGFYEN
VDRPQKVRIKALDRDGNPFEEVAEGLLAVCIQHECDHLNGKLFVDYLSTL
KRDRIRKKLEKQHRQQ
Ligand information
Ligand IDGNR
InChIInChI=1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1
InChIKeyUKDWCJNGBPZOBU-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341ONC(=O)C[C@H]1Sc2ccccc2NC1=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)NC(=O)C(S2)CC(=O)NO
OpenEye OEToolkits 1.5.0c1ccc2c(c1)NC(=O)[C@H](S2)CC(=O)NO
CACTVS 3.341ONC(=O)C[CH]1Sc2ccccc2NC1=O
ACDLabs 10.04O=C1Nc2c(SC1CC(=O)NO)cccc2
FormulaC10 H10 N2 O3 S
Name2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HYDROXYACETAMIDE
ChEMBL
DrugBankDB02036
ZINCZINC000000126407
PDB chain1s17 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s17 Identification of novel potent bicyclic peptide deformylase inhibitors
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G44 I45 G46 Q51 Y88 E90 G91 C92 L93 H134 E135 H138
Binding residue
(residue number reindexed from 1)		G43 I44 G45 Q50 Y87 E89 G90 C91 L92 H133 E134 H137
Annotation score1
Binding affinityMOAD: ic50<5nM
PDBbind-CN: -logKd/Ki=8.30,IC50<5nM
Enzymatic activity
Catalytic site (original residue number in PDB) G46 Q51 C92 L93 H134 E135 H138
Catalytic site (residue number reindexed from 1) G45 Q50 C91 L92 H133 E134 H137
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
View graph for
Biological Process
External links
PDB RCSB:1s17, PDBe:1s17, PDBj:1s17
PDBsum1s17
PubMed15006385
UniProtQ9I7A8|DEF_PSEAE Peptide deformylase (Gene Name=def)

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