Structure of PDB 3ano Chain B Binding Site BS01

Receptor Information

>3ano Chain B (length=175) Species: 83332 (Mycobacterium tuberculosis H37Rv)

RDQLQRLWTPYRMNYLAEAPVKRDPNSSASPAQPFTEIPQLSDEEGLVVA
RGKLVYAVLNLYPYNPGHLMVVPYRRVSELEDLTDLESAELMAFTQKAIR
VIKNVSRPHGFNVGLNLGTSAGGSLAEHLHVHVVPRWGGDANFITIIGGS
KVIPQLLRDTRRLLATEWARQPKLV

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: 3ano Chain B Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ano Structural insights into the novel diadenosine 5',5-P1,P4-tetraphosphate phosphorylase from Mycobacterium tuberculosis H37Rv
• Resolution: 1.894 Å
• Binding residue (original residue number in PDB): N139 G145 L148 H153 H155
• Binding residue (residue number reindexed from 1): N116 G122 L125 H130 H132
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): N139 H151 H153 H155
• Catalytic site (residue number reindexed from 1): N116 H128 H130 H132
• Enzyme Commision number: 2.7.7.53: ATP adenylyltransferase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0003877 ATP:ADP adenylyltransferase activity
• GO:0005524 ATP binding
• GO:0008796 bis(5'-nucleosyl)-tetraphosphatase activity
• GO:0016779 nucleotidyltransferase activity

Biological Process

• GO:0015967 diadenosine tetraphosphate catabolic process

Cellular Component

• GO:0005886 plasma membrane

External links

• PDB: RCSB:3ano, PDBe:3ano, PDBj:3ano
• PDBsum: 3ano
• PubMed: 21565198
• UniProt: P9WMK9|AP4A_MYCTU AP-4-A phosphorylase (Gene Name=Rv2613c)