Structure of PDB 6how Chain A Binding Site BS02

Receptor Information

>6how Chain A (length=248) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMA
FSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDK
WRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: GJQ
• InChI: InChI=1S/C15H12Cl2N6O2/c16-11-6-5-10(7-12(11)17)22-13(20-14(18)21-15(22)19)8-1-3-9(4-2-8)23(24)25/h1-7,13H,(H4,18,19,20,21)/t13-/m1/s1
• InChIKey: GMVZOQXAUORTLW-CYBMUJFWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(ccc1[C@@H]2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-]
  CACTVS 3.385: NC1=N[C@H](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O
  OpenEye OEToolkits 2.0.6: c1cc(ccc1C2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-]
  CACTVS 3.385: NC1=N[CH](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O
• Formula: C15 H12 Cl2 N6 O2
• Name: (2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine
• PDB chain: 6how Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6how Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
• Resolution: 1.92 Å
• Binding residue (original residue number in PDB): S95 F97 Y174 L209 P210
• Binding residue (residue number reindexed from 1): S94 F96 Y154 L189 P190
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.186uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D141 Y154 K158

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0047040 pteridine reductase activity

External links

• PDB: RCSB:6how, PDBe:6how, PDBj:6how
• PDBsum: 6how
• PubMed: 31012301
• UniProt: O76290