Structure of PDB 4xt6 Chain A Binding Site BS02

Receptor Information

>4xt6 Chain A (length=237) Species: 83332 (Mycobacterium tuberculosis H37Rv)

PLRLLSSVHYLTGELPQLYDYPDDGTWLRANFISSLDGGATVTSGAMAGP
GDRFVFNLLRELADVIVVGVGTVRVRMGVVQRQHRQARGQSEVPQLAIVT
RSGRLDRDMAVFTRTEMAPLVLTTTAVADDTRQRLAGLAEVIACSGDDPG
TVDEAVLVSQLAARGLRRILTEGGPTLLGTFVERDVLDELCLTIAPYVVG
GLARRIVTGPGQVLTRMRCAHVLTDDSGYLYTRYVKT

Ligand information

• Ligand ID: 44V
• InChI: InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)/t3-/m0/s1
• InChIKey: HWOZEJJVUCALGB-VKHMYHEASA-N
• SMILES:
  CACTVS 3.385
  OpenEye OEToolkits 1.9.2: C[C@H]1CNC2=C(N1)C(=O)NC(=N2)N
  OpenEye OEToolkits 1.9.2: CC1CNC2=C(N1)C(=O)NC(=N2)N
  ACDLabs 12.01: O=C1C2=C(N=C(N)N1)NCC(N2)C
  CACTVS 3.385: C[CH]1CNC2=C(N1)C(=O)NC(=N2)N
• Formula: C7 H11 N5 O
• Name: (6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one
• ZINC: ZINC000013508950
• PDB chain: 4xt6 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4xt6 Structural Insights into Mycobacterium tuberculosis Rv2671 Protein as a Dihydrofolate Reductase Functional Analogue Contributing to para-Aminosalicylic Acid Resistance.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): N44 F45 I46 S59 D67 F71 E193
• Binding residue (residue number reindexed from 1): N31 F32 I33 S44 D52 F56 E172
• 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:4xt6, PDBe:4xt6, PDBj:4xt6
• PDBsum: 4xt6
• PubMed: 26848874
• UniProt: P71968