Structure of PDB 2p99 Chain A Binding Site BS02

Receptor Information
>2p99 Chain A (length=261) 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
KDDTIPAIISH
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 chain2p99 Chain A Residue 265 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2p99 Inhibition of Monometalated Methionine Aminopeptidase: Inhibitor Discovery and Crystallographic Analysis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y62 Y65 H79 D97 D108 F177 H178 E204 W221 E235
Binding residue
(residue number reindexed from 1)		Y61 Y64 H78 D96 D107 F176 H177 E203 W220 E234
Annotation score1
Binding affinityMOAD: ic50=1.16uM
PDBbind-CN: -logKd/Ki=5.94,IC50=1.16uM
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:2p99, PDBe:2p99, PDBj:2p99
PDBsum2p99
PubMed17948983
UniProtP0AE18|MAP1_ECOLI Methionine aminopeptidase (Gene Name=map)

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