Structure of PDB 4e1k Chain A Binding Site BS01

Receptor Information
>4e1k Chain A (length=450) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KALSAVILAAGKGTRMYSDLPKVLHTIAGKPMVKHVIDTAHQLGSENIHL
IYGHGGDLMRTHLANEQVNWVLQTEQLGTAHAVQQAAPFFKDNENIVVLY
GDAPLITKETLEKLIEAKPENGIALLTVNLDNPTGYGRIIRENGNVVAIV
EQKDANAEQLNIKEVNTGVMVSDGASFKKWLARVGNNNAQGEYYLTDLIA
LANQDNCQVVAVQATDVMEVEGANNRLQLAALERYFQNKQASKLLLEGVM
IYDPARFDLRGTLEHGKDVEIDVNVIIEGNVKLGDRVKIGTGCVLKNVVI
GNDVEIKPYSVLEDSIVGEKAAIGPFSRLRPGAELAAETHVGNFVEIKKS
TVGKGSKVNHLTYVGDSEIGSNCNIGAGVITCNYDGANKFKTIIGDDVFV
GSDTQLVAPVKVANGATIGAGTTITRDVGENELVITRVAQRHIQGWQRPI
Ligand information
Ligand ID0N5
InChIInChI=1S/C22H18N4O3/c1-29-20-11-17-18(12-19(20)27)23-13-24-21(17)25-15-7-9-16(10-8-15)26-22(28)14-5-3-2-4-6-14/h2-13,27H,1H3,(H,26,28)(H,23,24,25)
InChIKeyFRAOYGZBTRQIIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc2c(cc1O)ncnc2Nc3ccc(cc3)NC(=O)c4ccccc4
CACTVS 3.370COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
ACDLabs 12.01O=C(c1ccccc1)Nc2ccc(cc2)Nc4ncnc3c4cc(OC)c(O)c3
FormulaC22 H18 N4 O3
NameN-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
ChEMBLCHEMBL3343033
DrugBank
ZINCZINC000095921313
PDB chain4e1k Chain A Residue 505 [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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PDB4e1k An aminoquinazoline inhibitor of the essential bacterial cell wall synthetic enzyme GlmU has a unique non-protein-kinase-like binding mode.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L11 A12 A13 G14 T82 Y103 D105 Y139 V223 E224
Binding residue
(residue number reindexed from 1)		L8 A9 A10 G11 T79 Y100 D102 Y136 V220 E221
Annotation score1
Binding affinityMOAD: Kd=0.5uM
PDBbind-CN: -logKd/Ki=6.30,Kd=0.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) R18
Catalytic site (residue number reindexed from 1) R15
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:0000287 magnesium ion binding
GO:0003977 UDP-N-acetylglucosamine diphosphorylase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0019134 glucosamine-1-phosphate N-acetyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0000902 cell morphogenesis
GO:0006048 UDP-N-acetylglucosamine biosynthetic process
GO:0008360 regulation of cell shape
GO:0009245 lipid A biosynthetic process
GO:0009252 peptidoglycan biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4e1k, PDBe:4e1k, PDBj:4e1k
PDBsum4e1k
PubMed22721802
UniProtP43889|GLMU_HAEIN Bifunctional protein GlmU (Gene Name=glmU)

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