Structure of PDB 1ws1 Chain A Binding Site BS01

Receptor Information
>1ws1 Chain A (length=151) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAVLEIIKHPNEVLETPCERVINFDKKLVKLLKDMHETMLIADGVGLAAP
QVGVSLQVAVVDVDDDTGKIELINPSILEKRGEQVGPEGCLSFPGLYGEV
ERADYIKVRAQNRRGKVFLLEAEGFLARAIQHEIDHLHGVLFTSKVTRYY
E
Ligand information
Ligand IDBB2
InChIInChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
InChIKeyXJLATMLVMSFZBN-VYDXJSESSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCC[CH](CC(=O)NO)C(=O)N[CH](C(C)C)C(=O)N1CCC[CH]1CO
OpenEye OEToolkits 1.5.0CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO
ACDLabs 10.04O=C(N1C(CO)CCC1)C(NC(=O)C(CC(=O)NO)CCCCC)C(C)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO
FormulaC19 H35 N3 O5
NameACTINONIN;
2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE
ChEMBLCHEMBL308333
DrugBankDB04310
ZINCZINC000003979014
PDB chain1ws1 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ws1 Structure analysis of peptide deformylase from Bacillus cereus
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G44 V45 G46 Q51 G89 C90 L91 Y97 F125 R128 H132 E133 H136
Binding residue
(residue number reindexed from 1)		G44 V45 G46 Q51 G89 C90 L91 Y97 F125 R128 H132 E133 H136
Annotation score1
Binding affinityMOAD: Ki=0.28nM
PDBbind-CN: -logKd/Ki=9.55,Ki=0.28nM
Enzymatic activity
Catalytic site (original residue number in PDB) G46 Q51 C90 L91 H132 E133 H136
Catalytic site (residue number reindexed from 1) G46 Q51 C90 L91 H132 E133 H136
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:1ws1, PDBe:1ws1, PDBj:1ws1
PDBsum1ws1
PubMed16049914
UniProtQ819U0|DEF1_BACCR Peptide deformylase 1 (Gene Name=def1)

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