Structure of PDB 4xt8 Chain A Binding Site BS02

Receptor Information

>4xt8 Chain A (length=246) Species: 83332 (Mycobacterium tuberculosis H37Rv)

PLRLLSSVHYLTDGELPQLYDYPDDGTWLRANFISSLDGGATVDGTSGAM
AGPGDRFVFNLLRELADVIVVGVGTVRIEGYSGVRMGVVQRQHRQARGQS
EVPQLAIVTRSGRLDRDMAVFTRTEMAPLVLTTTAVADDTRQRLAGLAEV
IACSGDDPGTVDEAVLVSQLAARGLRRILTEGGPTLLGTFVERDVLDELC
LTIAPYVVGGLARRIVTGPGQVLTRMRCAHVLTDDSGYLYTRYVKT

Ligand information

• Ligand ID: TMQ
• InChI: InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1
• InChIKey: NOYPYLRCIDNJJB-UHFFFAOYSA-O
• SMILES:
  ACDLabs 10.04: O(c1cc(cc(OC)c1OC)NCc2c(c3c(cc2)[nH+]c(nc3N)N)C)C
  CACTVS 3.341: COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC
  OpenEye OEToolkits 1.5.0: Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC
• Formula: C19 H24 N5 O3
• Name: TRIMETREXATE
• PDB chain: 4xt8 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4xt8 Structural Insights into Mycobacterium tuberculosis Rv2671 Protein as a Dihydrofolate Reductase Functional Analogue Contributing to para-Aminosalicylic Acid Resistance.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): N44 F45 I46 S59 D67 F71 R75 E91
• Binding residue (residue number reindexed from 1): N32 F33 I34 S47 D55 F59 R63 E79
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.28uM

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:4xt8, PDBe:4xt8, PDBj:4xt8
• PDBsum: 4xt8
• PubMed: 26848874
• UniProt: P71968