Structure of PDB 2gg5 Chain A Binding Site BS03

Receptor Information
>2gg5 Chain A (length=263) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVN
EQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVI
KDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGA
AIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTF
TIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLR
KDDTIPAIISHDE
Ligand information
Ligand IDU19
InChIInChI=1S/C10H7F3N6/c11-10(12,13)5-3-1-2-4-6(5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8-,17-16+
InChIKeyKJHMEAOMPGLBTJ-LKCQKNGNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=C(N=Nc2ccccc2C(F)(F)F)C(=N)N=N1
ACDLabs 10.04FC(F)(F)c2c(/N=N/C=1C(=[N@H])N=NC=1N)cccc2
OpenEye OEToolkits 1.5.0[H]N=C1C(=C(N=N1)N)N=Nc2ccccc2C(F)(F)F
OpenEye OEToolkits 1.5.0[H]/N=C\1/C(=C(N=N1)N)/N=N/c2ccccc2C(F)(F)F
FormulaC10 H7 F3 N6
Name5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE
ChEMBL
DrugBank
ZINC
PDB chain2gg5 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gg5 Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		Y62 Y65 D97 H171 F177 H178 E204 W221
Binding residue
(residue number reindexed from 1)		Y61 Y64 D96 H170 F176 H177 E203 W220
Annotation score1
Binding affinityMOAD: ic50=0.25uM
PDBbind-CN: -logKd/Ki=6.60,IC50=0.25uM
BindingDB: IC50=250nM
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:2gg5, PDBe:2gg5, PDBj:2gg5
PDBsum2gg5
PubMed17120228
UniProtP0AE18|MAP1_ECOLI Methionine aminopeptidase (Gene Name=map)

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