Structure of PDB 2xva Chain B Binding Site BS01

Receptor Information
>2xva Chain B (length=199) Species: 511145 (Escherichia coli str. K-12 substr. MG1655) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMVIRDENYFTDKYELTRTHSEVLEAVKVVKPGKTLDLGCGNGRNSLYL
AANGYDVDAWDKNAMSIANVERIKSIENLDNLHTRVVDLNNLTFDRQYDF
ILSTVVLMFLEAKTIPGLIANMQRCTKPGGYNLIVAAMDTADYPCTVGFP
FAFKEGELRRYYEGWERVKYNEDVGELHRTDANGNRIKLRFATMLARKK
Ligand information
Ligand IDSFG
InChIInChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChIKeyLMXOHSDXUQEUSF-YECHIGJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
CACTVS 3.370N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H23 N7 O5
NameSINEFUNGIN;
ADENOSYL-ORNITHINE
ChEMBLCHEMBL1214186
DrugBankDB01910
ZINCZINC000004217451
PDB chain2xva Chain B Residue 1198 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xva Structure and Mechanism of the Chalcogen Detoxifying Protein Tehb from Escherichia Coli.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G38 R43 D59 K60 V85 D86 L87 T102 V103 V104 L108
Binding residue
(residue number reindexed from 1)		G40 R45 D61 K62 V87 D88 L89 T104 V105 V106 L110
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.265: tellurite methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
Biological Process
GO:0009636 response to toxic substance
GO:0032259 methylation
GO:0046677 response to antibiotic
GO:0046690 response to tellurium ion
Cellular Component
GO:0005737 cytoplasm
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:2xva, PDBe:2xva, PDBj:2xva
PDBsum2xva
PubMed21244361
UniProtP25397|TEHB_ECOLI Tellurite methyltransferase (Gene Name=tehB)

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