Structure of PDB 2vz0 Chain D Binding Site BS02

Receptor Information
>2vz0 Chain D (length=249) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDD64
InChIInChI=1S/C15H14N4/c1-9-2-4-10(5-3-9)11-6-7-13-12(8-11)14(16)19-15(17)18-13/h2-8H,1H3,(H4,16,17,18,19)
InChIKeyNTHVHSAKVYNNGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ccc(cc1)c2ccc3nc(N)nc(N)c3c2
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)c2ccc3c(c2)c(nc(n3)N)N
ACDLabs 10.04n3c1c(cc(cc1)c2ccc(cc2)C)c(nc3N)N
FormulaC15 H14 N4
Name6-(4-methylphenyl)quinazoline-2,4-diamine
ChEMBL
DrugBank
ZINCZINC000058632672
PDB chain2vz0 Chain D Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2vz0 Development and Validation of a Cytochrome C Coupled Assay for Pteridine Reductase 1 and Dihydrofolate Reductase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R14 S95 F97 Y174 L209 P210 M213 W221
Binding residue
(residue number reindexed from 1)		R13 S94 F96 Y155 L190 P191 M194 W202
Annotation score1
Binding affinityMOAD: Ki=9.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D142 Y155 K159
Enzyme Commision number 1.5.1.33: pteridine reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0047040 pteridine reductase activity

View graph for
Molecular Function
External links
PDB RCSB:2vz0, PDBe:2vz0, PDBj:2vz0
PDBsum2vz0
PubMed19748480
UniProtO76290

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