Structure of PDB 4hjv Chain D Binding Site BS02

Receptor Information
>4hjv Chain D (length=182) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTNPPWNAKVPVQRAMQWMPISQKAGAAWGVDPQLITAIIAIESGGNPNA
VSKSNAIGLMQLKASTSGRDVYRRMGWSGEPTTSELKNPERNISMGAAYL
NILETGPLAGIEDPKVLQYALVVSYANGAGALLRTFSSDRKKAISKINDL
DADEFLEHVARNHPAPQAPRYIYKLEQALDAM
Ligand information
Ligand IDBLG
InChIInChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/p+1/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1
InChIKeyRPNZWZDLNYCCIG-HMMVDTEZSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OC2CC([NH2+]C2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O[S](O)(=O)=O)[CH](CO)O[CH]1O[CH]2C[CH]([NH2+][CH]2CO)C(=O)NCC[S](O)(=O)=O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]2C[C@H]([NH2+][C@@H]2CO)C(=O)NCC[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@H]([NH2+][C@@H]2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
ACDLabs 10.04O=S(=O)(O)CCNC(=O)C2CC(OC1OC(C(OS(=O)(=O)O)C(O)C1NC(=O)C)CO)C(CO)[NH2+]2
FormulaC16 H30 N3 O14 S2
Name4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDROXY-L-PROLINE-TAURINE;
BULGECIN A
ChEMBL
DrugBankDB02595
ZINC
PDB chain4hjv Chain D Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hjv On the Mechanism of Peptidoglycan Binding and Cleavage by the endo-Specific Lytic Transglycosylase MltE from Escherichia coli.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E64 S73 S75 Q82 K84 T87 S88 Y120 Y146 A147 N148 G149
Binding residue
(residue number reindexed from 1)		E43 S52 S54 Q61 K63 T66 S67 Y99 Y125 A126 N127 G128
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.2.n2: peptidoglycan lytic endotransglycosylase.
Gene Ontology
Molecular Function
GO:0008932 lytic endotransglycosylase activity
GO:0008933 lytic transglycosylase activity
GO:0016829 lyase activity
GO:0016837 carbon-oxygen lyase activity, acting on polysaccharides
Biological Process
GO:0000270 peptidoglycan metabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0009279 cell outer membrane
GO:0016020 membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4hjv, PDBe:4hjv, PDBj:4hjv
PDBsum4hjv
PubMed23075328
UniProtP0C960|EMTA_ECOLI Endo-type membrane-bound lytic murein transglycosylase A (Gene Name=emtA)

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