Structure of PDB 1d0l Chain A Binding Site BS02

Receptor Information
>1d0l Chain A (length=314) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVEPQHNVMQMGGDFANNPNAQQFIDKMVNKHGFDRQQLQEILSQAKRLD
SVLRLMDNQAPGPNGAWLRYRKKFITPDNVQNGVVFWNQYEDALNRAWQV
YGVPPEIIVGIIGVETRWGRVMGKTRILDALATLSFNYPRRAEYFSGELE
TFLLMARDEQDDPLNLKGSFAGAMGYGQFMPSSYKQYAVDFSGDGHINLW
DPVDAIGSVANYFKAHGWVKGDQVAVMANGQAPGLPNGFKTKYSISQLAA
AGLTPQQPLGNHQQASLLRLDVGTGYQYWYGLPNFYTITRYNHSTHYAMA
VWQLGQAVALARVQ
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 chain1d0l Chain A Residue 401 [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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PDB1d0l Crystallographic studies of the interactions of Escherichia coli lytic transglycosylase Slt35 with peptidoglycan.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		E162 Y191 S216 A218 Q225 F226 M227 S230 Y259 Y338 N339 H340
Binding residue
(residue number reindexed from 1)		E115 Y144 S169 A171 Q178 F179 M180 S183 Y212 Y291 N292 H293
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.2.n1: peptidoglycan lytic exotransglycosylase.
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008932 lytic endotransglycosylase activity
GO:0008933 lytic transglycosylase activity
GO:0016829 lyase activity
GO:0031402 sodium ion binding
Biological Process
GO:0009253 peptidoglycan catabolic process
GO:0071555 cell wall organization
Cellular Component
GO:0009279 cell outer membrane
GO:0030288 outer membrane-bounded periplasmic space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1d0l, PDBe:1d0l, PDBj:1d0l
PDBsum1d0l
PubMed10684641
UniProtP41052|MLTB_ECOLI Membrane-bound lytic murein transglycosylase B (Gene Name=mltB)

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