Structure of PDB 4aa7 Chain A Binding Site BS01

Receptor Information
>4aa7 Chain A (length=222) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIE
GNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFAR
LRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAG
TITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNV
GENALAISRVPQTQKEGWRRPV
Ligand information
Ligand IDR82
InChIInChI=1S/C19H22N2O5S/c1-12-9-14-7-5-6-8-16(14)21(12)27(23,24)19-10-15(20-13(2)22)17(25-3)11-18(19)26-4/h5-8,10-12H,9H2,1-4H3,(H,20,22)/t12-/m1/s1
InChIKeyWCESRWVTCVMYMU-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H]1Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC)OC)NC(=O)C
ACDLabs 12.01O=C(Nc1cc(c(OC)cc1OC)S(=O)(=O)N3c2ccccc2CC3C)C
CACTVS 3.385COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)N2[C@H](C)Cc3ccccc23
OpenEye OEToolkits 1.9.2CC1Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC)OC)NC(=O)C
CACTVS 3.385COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)N2[CH](C)Cc3ccccc23
FormulaC19 H22 N2 O5 S
NameN-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide
ChEMBLCHEMBL3414896
DrugBank
ZINCZINC000004241543
PDB chain4aa7 Chain A Residue 1454 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4aa7 Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C385 Y387 D388 V410
Binding residue
(residue number reindexed from 1)		C154 Y156 D157 V179
Annotation score1
Binding affinityMOAD: ic50=2uM
PDBbind-CN: -logKd/Ki=5.70,IC50=2uM
BindingDB: IC50=2000nM
Enzymatic activity
Enzyme Commision number 2.3.1.157: glucosamine-1-phosphate N-acetyltransferase.
2.7.7.23: UDP-N-acetylglucosamine diphosphorylase.
Gene Ontology
Molecular Function
GO:0003977 UDP-N-acetylglucosamine diphosphorylase activity
GO:0016740 transferase activity
GO:0019134 glucosamine-1-phosphate N-acetyltransferase activity
Biological Process
GO:0006048 UDP-N-acetylglucosamine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4aa7, PDBe:4aa7, PDBj:4aa7
PDBsum4aa7
PubMed22297115
UniProtP0ACC7|GLMU_ECOLI Bifunctional protein GlmU (Gene Name=glmU)

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