Structure of PDB 4jvo Chain B Binding Site BS01

Receptor Information

>4jvo Chain B (length=332) Species: 198094 (Bacillus anthracis str. Ames)

PLPKSLKYGDTIGIYSPSSPVTYTSPKRFERAKSYLLQKGFHILEGSLTG
RYDYYRSGSIQERAKELNALIRNPNVSCIMSTIGGMNSNSLLPYIDYDAF
QNNPKIMIGYADATALLLGIYAKTGIPTFYGPALVPSFGEFEPFVDDTYK
YFLETLLHDQALPYNIKQPLFWSDEFINWEEKTKEKELRPNNWISVTNGQ
ATGRVIGGNLNTIQGIWGSPYMPCIQEGDILFIEDSSKDAATIERSFSFL
KINGVFDKVSGIILGKHEQFDDCGTNRKPYEILLEVLQNQRIPLLADFDC
CATHPMITMPIGVQVKMDATNKTIHILEKWKI

Ligand information

• Ligand ID: A5A
• InChI: InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
• InChIKey: CWWYMWDIYBJVLP-YTMOPEAISA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
  CACTVS 3.341: C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
  CACTVS 3.341: C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  ACDLabs 10.04: O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C
• Formula: C13 H19 N7 O7 S
• Name: '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
• ChEMBL: CHEMBL1163065
• DrugBank: DB03376
• PDB chain: 4jvo Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jvo Crystal structure of the double mutant (S112A, H303A) of B.anthracis mycrocine immunity protein (MccF) with alanyl sulfamoyl adenylates
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): S20 I84 G85 G86 Y111 F177 W180 E269
• Binding residue (residue number reindexed from 1): S19 I83 G84 G85 Y110 F176 W179 E268
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016787 hydrolase activity

External links

• PDB: RCSB:4jvo, PDBe:4jvo, PDBj:4jvo
• PDBsum: 4jvo
• UniProt: A0A6L8PEJ7