Structure of PDB 3d27 Chain A Binding Site BS03

Receptor Information
>3d27 Chain A (length=261) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQ
HAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKD
GFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAI
QKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTI
EPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKD
DTIPAIISHDE
Ligand information
Ligand IDW29
InChIInChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3
InChIKeyVXLXQOMDQVQQLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1ccsc1c2ccc(O)c(O)c2
ACDLabs 10.04Oc1ccc(cc1O)c2sccc2CC
OpenEye OEToolkits 1.5.0CCc1ccsc1c2ccc(c(c2)O)O
FormulaC12 H12 O2 S
Name4-(3-ethylthiophen-2-yl)benzene-1,2-diol
ChEMBLCHEMBL445245
DrugBankDB08718
ZINCZINC000039109390
PDB chain3d27 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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PDB3d27 Discovery of inhibitors of Escherichia coli methionine aminopeptidase with the Fe(II)-form selectivity and antibacterial activity.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y62 Y65 H79 D97 D108 H171 H178 E204
Binding residue
(residue number reindexed from 1)		Y59 Y62 H76 D94 D105 H168 H175 E201
Annotation score1
Binding affinityMOAD: ic50=55.7uM
PDBbind-CN: -logKd/Ki=4.25,IC50=55.7uM
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) H76 D94 D105 H168 R172 H175 Q179 E201 N205 Q230 E232
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:3d27, PDBe:3d27, PDBj:3d27
PDBsum3d27
PubMed18785729
UniProtP0AE18|MAP1_ECOLI Methionine aminopeptidase (Gene Name=map)

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