Structure of PDB 4xt4 Chain A Binding Site BS02

Receptor Information

>4xt4 Chain A (length=246) Species: 83332 (Mycobacterium tuberculosis H37Rv)

PLRLLSSVHYLTDGELPQLYDYPDDGTWLRANFISSLDGGATVDGTSGAM
AGPGDRFVFNLLRELADVIVVGVGTVRIEGYSGVRMGVVQRQHRQARGQS
EVPQLAIVTRSGRLDRDMAVFTRTEMAPLVLTTTAVADDTRQRLAGLAEV
IACSGDDPGTVDEAVLVSQLAARGLRRILTEGGPTLLGTFVERDVLDELC
LTIAPYVVGGLARRIVTGPGQVLTRMRCAHVLTDDSGYLYTRYVKT

Ligand information

• Ligand ID: 44W
• InChI: InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)
• InChIKey: ZGSZMKMOKGLFHK-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C1C=2N=C(CNC=2N=C(N)N1)C
  CACTVS 3.385: CC1=NC2=C(NC1)N=C(N)NC2=O
  OpenEye OEToolkits 1.9.2: CC1=NC2=C(NC1)N=C(NC2=O)N
• Formula: C7 H9 N5 O
• Name: 2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one
• ChEMBL: CHEMBL317940
• PDB chain: 4xt4 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4xt4 Structural Insights into Mycobacterium tuberculosis Rv2671 Protein as a Dihydrofolate Reductase Functional Analogue Contributing to para-Aminosalicylic Acid Resistance.
• Resolution: 1.891 Å
• Binding residue (original residue number in PDB): N44 F45 I46 D67 F71 E91
• Binding residue (residue number reindexed from 1): N32 F33 I34 D55 F59 E79
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008703 5-amino-6-(5-phosphoribosylamino)uracil reductase activity
• GO:0016491 oxidoreductase activity

Biological Process

• GO:0009231 riboflavin biosynthetic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:4xt4, PDBe:4xt4, PDBj:4xt4
• PDBsum: 4xt4
• PubMed: 26848874
• UniProt: P71968