Structure of PDB 5usd Chain D Binding Site BS01

Receptor Information

>5usd Chain D (length=330) Species: 1392 (Bacillus anthracis)

NAMLPTKLKKGDEIRVISPSCSLSIVSTENRRLAVKRLTELGFHVTFSTH
AEEIDRFASSSISSRVQDLHEAFRDPNVKAILTTLGGYNSNGLLKYLDYD
LIRENPKFFCGYSDITALNNAIYTKTGLVTYSGPHFSSFGMEKGLEYTTD
YFLQCLTSNKPIEVLPSETWSDDSWYIDQENRKFIKNEGYVSIHEGEATG
DIIGGNMSTLNLLQGTSYMPNLKDKILFLEEDSLTGTSTLKTFDRYLHSL
MQQQNFKHVKGIVIGKMQKGAECTIEDIQEMIASKPELAHIPIIANASFG
HTTPIFTFPIGGRATIISSKEKTSITILTH

Ligand information

• Ligand ID: DSZ
• InChI: InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1
• InChIKey: KMRBRMHHDAUXAY-UFIIOMENSA-N
• SMILES:
  CACTVS 3.370: N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  CACTVS 3.370: N[C@@H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CC(=O)O)N)O)O)N
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O)N
  ACDLabs 12.01: O=C(O)CC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C14 H19 N7 O9 S
• Name: 5'-O-(L-alpha-aspartylsulfamoyl)adenosine
• ChEMBL: CHEMBL1163057
• ZINC: ZINC000014967079
• PDB chain: 5usd Chain D Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5usd Crystal structure of MccF-like protein (BA_5613) in the complex with aspartyl sulfamoyl adenylate
• Resolution: 2.095 Å
• Binding residue (original residue number in PDB): C19 I23 L83 G84 Y86 Y174
• Binding residue (residue number reindexed from 1): C21 I25 L85 G86 Y88 Y176
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

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