Structure of PDB 2p9a Chain A Binding Site BS03

Receptor Information
>2p9a 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 IDYE6
InChIInChI=1S/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)
InChIKeyXQMRHWSGTVEDFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c2oc(c1c(Cl)cccc1)cc2)NN
CACTVS 3.341NNC(=O)c1oc(cc1)c2ccccc2Cl
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2ccc(o2)C(=O)NN)Cl
FormulaC11 H9 Cl N2 O2
Name5-(2-chlorophenyl)furan-2-carbohydrazide
ChEMBLCHEMBL200849
DrugBankDB08757
ZINCZINC000004387691
PDB chain2p9a Chain A Residue 267 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2p9a Inhibition of Monometalated Methionine Aminopeptidase: Inhibitor Discovery and Crystallographic Analysis.
Resolution1.6 Å
Binding residue
(original residue number in PDB)
C59 Y62 H63 C70 H79 H178 W221
Binding residue
(residue number reindexed from 1)
C58 Y61 H62 C69 H78 H177 W220
Annotation score1
Binding affinityMOAD: ic50=6.56uM
PDBbind-CN: -logKd/Ki=5.18,IC50=6.56uM
BindingDB: IC50=77100nM
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:2p9a, PDBe:2p9a, PDBj:2p9a
PDBsum2p9a
PubMed17948983
UniProtP0AE18|MAP1_ECOLI Methionine aminopeptidase (Gene Name=map)

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