Structure of PDB 2evo Chain B Binding Site BS03

Receptor Information
>2evo Chain B (length=260) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQ
HAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKD
GFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAI
QKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTI
EPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKD
DTIPAIISHD
Ligand information
Ligand IDCT0
InChIInChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)
InChIKeyBJHPYHUDDCVBNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(C(=O)NC1CCCC1)Nc2nccs2
CACTVS 3.341O=C(NC1CCCC1)C(=O)Nc2sccn2
OpenEye OEToolkits 1.5.0c1csc(n1)NC(=O)C(=O)NC2CCCC2
FormulaC10 H13 N3 O2 S
NameN1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE
ChEMBLCHEMBL1092824
DrugBankDB07591
ZINCZINC000002912211
PDB chain2evo Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2evo Structural analysis of metalloform-selective inhibition of methionine aminopeptidase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		C59 Y62 Y65 C70 H79 H178 W221
Binding residue
(residue number reindexed from 1)		C56 Y59 Y62 C67 H76 H175 W218
Annotation score1
Binding affinityMOAD: ic50=0.067uM
Enzymatic activity
Catalytic site (original residue number in PDB) H79 D97 D108 H171 R175 H178 Q182 E204 N208 Q233 E235
Catalytic site (residue number reindexed from 1) H76 D94 D105 H168 R172 H175 Q179 E201 N205 Q230 E232
Enzyme Commision number 3.4.11.18: methionyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0004177 aminopeptidase activity
GO:0004239 initiator methionyl aminopeptidase activity
GO:0008198 ferrous iron binding
GO:0008235 metalloexopeptidase activity
GO:0046872 metal ion binding
GO:0046914 transition metal ion binding
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2evo, PDBe:2evo, PDBj:2evo
PDBsum2evo
PubMed16552144
UniProtP0AE18|MAP1_ECOLI Methionine aminopeptidase (Gene Name=map)

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