Structure of PDB 2p98 Chain A Binding Site BS02

Receptor Information
>2p98 Chain A (length=262) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVN
EQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVI
KDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGA
AIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTF
TIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLR
KDDTIPAIISHD
Ligand information
Ligand IDYE7
InChIInChI=1S/C12H10N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7H,13H2,(H,15,17)
InChIKeyWSNWYZBDIKCPIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1nc2c3c(ccn2c1)cccc3)NN
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccn3c2nc(c3)C(=O)NN
CACTVS 3.341NNC(=O)c1cn2ccc3ccccc3c2n1
FormulaC12 H10 N4 O
NameIMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE
ChEMBLCHEMBL238659
DrugBankDB08758
ZINCZINC000000434357
PDB chain2p98 Chain A Residue 266 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2p98 Inhibition of Monometalated Methionine Aminopeptidase: Inhibitor Discovery and Crystallographic Analysis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y62 Y65 D97 D108 F177 H178 W221 E235
Binding residue
(residue number reindexed from 1)		Y61 Y64 D96 D107 F176 H177 W220 E234
Annotation score1
Binding affinityMOAD: ic50=0.64uM
PDBbind-CN: -logKd/Ki=6.19,IC50=0.64uM
BindingDB: IC50=2440nM
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) H78 D96 D107 H170 R174 H177 Q181 E203 N207 Q232 E234
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:2p98, PDBe:2p98, PDBj:2p98
PDBsum2p98
PubMed17948983
UniProtP0AE18|MAP1_ECOLI Methionine aminopeptidase (Gene Name=map)

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