Structure of PDB 2bb7 Chain A Binding Site BS03

Receptor Information
>2bb7 Chain A (length=258) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQH
AVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDG
FHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQ
KFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIE
PMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDD
TIPAIISH
Ligand information
Ligand IDQMS
InChIInChI=1S/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3
InChIKeyXYEPUTZVZYUENX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S](=O)(=O)Nc1cccc2cccnc12
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1cccc2c1nccc2
ACDLabs 10.04O=S(=O)(Nc1cccc2cccnc12)C
FormulaC10 H10 N2 O2 S
NameN-(QUINOLIN-8-YL)METHANESULFONAMIDE
ChEMBLCHEMBL1235568
DrugBankDB08451
ZINCZINC000000287668
PDB chain2bb7 Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bb7 Metal mediated inhibition of methionine aminopeptidase by quinolinyl sulfonamides
Resolution1.7 Å
Binding residue
(original residue number in PDB)		C59 Y62 C70 H79 F177 H178 W221
Binding residue
(residue number reindexed from 1)		C55 Y58 C66 H75 F173 H174 W217
Annotation score1
Binding affinityMOAD: ic50=2.14uM
PDBbind-CN: -logKd/Ki=5.67,IC50=2.14uM
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) H75 D93 D104 H167 R171 H174 Q178 E200 N204 Q229 E231
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:2bb7, PDBe:2bb7, PDBj:2bb7
PDBsum2bb7
PubMed16300729
UniProtP0AE18|MAP1_ECOLI Methionine aminopeptidase (Gene Name=map)

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