Structure of PDB 5fd8 Chain A Binding Site BS01

Receptor Information

>5fd8 Chain A (length=330) Species: 198094 (Bacillus anthracis str. Ames)

NAMLPTKLKKGDEIRVISPSCSLSIVSTENRRLAVKRLTELGFHVTFSTH
AEEIDRFASSSISSRVQDLHEAFRDPNVKAILTTLGGYNSNGLLKYLDYD
LIRENPKFFCGYSDITALNNAIYTKTGLVTYSGPHFSSFGMEKGLEYTTD
YFLQCLTSNKPIEVLPSETWSDDSWYIDQENRKFIKNEGYVSIHEGEATG
DIIGGNMSTLNLLQGTSYMPNLKDKILFLEEDSLTGTSTLKTFDRYLHSL
MQQQNFKHVKGIVIGKMQKGAECTIEDIQEMIASKPELAHIPIIANASFG
HTTPIFTFPIGGRATIISSKEKTSITILTH

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: 5fd8 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5fd8 Crystal Structure of MccF-like Protein (BA_5613) in complex with ASA ( (alanyl sulfamoyl adenylates)
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): I23 L83 G84 Y110 Y174 D230 H299
• Binding residue (residue number reindexed from 1): I25 L85 G86 Y112 Y176 D232 H301
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

• PDB: RCSB:5fd8, PDBe:5fd8, PDBj:5fd8
• PDBsum: 5fd8
• UniProt: A0A6L8PVW7