Structure of PDB 3mio Chain B Binding Site BS01

Receptor Information

>3mio Chain B (length=194) Species: 419947 (Mycobacterium tuberculosis H37Ra)

MTRLDSVERAVADIAAGKAVIVIDDEDRENEGDLIFAAEKATPEMVAFMV
RYTSGYLCVPLDGAICDRLGLLPMTVTVDARNGIGTGISASDRATTMRLL
ADPTSVADDFTRPGHVVPLRAKDGGVLRRPGHTEAAVDLARMAGLQPAGA
ICEIVSQKDEGSMAHTDELRVFADEHGLALITIADLIEWRRKHE

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: 3mio Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3mio Structural basis for pH dependent monomer-dimer transition of 3,4-dihydroxy 2-butanone-4-phosphate synthase domain from Mycobacterium tuberculosis
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): R141 G143 H144 T145
• Binding residue (residue number reindexed from 1): R129 G131 H132 T133
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E29 D33 C58 D91 H127 H144 E165
• Catalytic site (residue number reindexed from 1): E29 D33 C58 D79 H115 H132 E153
• Enzyme Commision number: 3.5.4.25: GTP cyclohydrolase II.
  4.1.99.12: 3,4-dihydroxy-2-butanone-4-phosphate synthase.

Gene Ontology

Molecular Function

• GO:0008686 3,4-dihydroxy-2-butanone-4-phosphate synthase activity

Biological Process

• GO:0009231 riboflavin biosynthetic process

External links

• PDB: RCSB:3mio, PDBe:3mio, PDBj:3mio
• PDBsum: 3mio
• PubMed: 21296160
• UniProt: A5U2B7|RIBBA_MYCTA Riboflavin biosynthesis protein RibBA (Gene Name=ribBA)