Structure of PDB 3tsb Chain B Binding Site BS01

Receptor Information

>3tsb Chain B (length=434) Species: 198094 (Bacillus anthracis str. Ames)

ENLYFQSNAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQ
LNIPLISAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRS
ESGVGVPIITNRDMRFILITAPVGTTLSEAEKILQKYKIEKLPLVLITIK
DIEKVIEFPNSAKDKQGRLLVGAAVGVTADAMTRIDALVKASVDAIVLDT
AHGHSQGVIDKVKEVRAKYPSLNIIAGNVATAEATKALIEAGANVVKVGI
GPGSICTTRVVAGVGVPQLTAVYDCATEARKHGIPVIADGGIKYSGDMVK
ALAAGAHVVMLGSMFAGVAESPGETEIYQGRQFKVYRGMGSVGAMEKGSK
DRYFQEGNKKLVPEGIEGRVPYKGPLADTVHQLVGGLRAGMGYCGAQDLE
FLRENAQFIRMSGAGLLESHPHHVQITKEAPNYS

Ligand information

• Ligand ID: PO4
• InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
• InChIKey: NBIIXXVUZAFLBC-UHFFFAOYSA-K
• SMILES:
  CACTVS 3.341: [O-][P]([O-])([O-])=O
  ACDLabs 10.04: [O-]P([O-])([O-])=O
  OpenEye OEToolkits 1.5.0: [O-]P(=O)([O-])[O-]
• Formula: O4 P
• Name: PHOSPHATE ION
• DrugBank: DB14523
• PDB chain: 3tsb Chain B Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tsb Bacillus anthracis inosine 5'-monophosphate dehydrogenase in action: the first bacterial series of structures of phosphate ion-, substrate-, and product-bound complexes.
• Resolution: 2.595 Å
• Binding residue (original residue number in PDB): G305 S306 S365 Y388
• Binding residue (residue number reindexed from 1): G253 S254 S313 Y336
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.205: IMP dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003824 catalytic activity
• GO:0003938 IMP dehydrogenase activity
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006164 purine nucleotide biosynthetic process
• GO:0006177 GMP biosynthetic process
• GO:0006183 GTP biosynthetic process

External links

• PDB: RCSB:3tsb, PDBe:3tsb, PDBj:3tsb
• PDBsum: 3tsb
• PubMed: 22788966
• UniProt: A0A6L8P2U9