Structure of PDB 3qfx Chain B Binding Site BS02

Receptor Information
>3qfx Chain B (length=218) Species: 31286 (Trypanosoma brucei rhodesiense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPLRPFSVVVASDEKGGIGDGGTIPWEIPEDMQYFRRVTTNLRGKNVKPS
PSKRNAVVMGRKTWDSLPPKFRPLSNRLNVVLSRSATKEQLLAGIPDPIK
RAEAANDVVAVNGGLEDALRMLVSKEHTSSIETVFCIGGGTIYKQALCAP
CVNVLQAIHRTVVRPASNSCSVFFDIPAAGTKTPEGLELVRESITDERVS
TGAGGKKYQFEKLVPRNS
Ligand information
Ligand IDCP6
InChIInChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKeyWKSAUQYGYAYLPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl
ACDLabs 10.04Clc2ccc(c1c(nc(nc1CC)N)N)cc2
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(Cl)cc2
FormulaC12 H13 Cl N4
Name5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE;
PYRIMETHAMINE
ChEMBLCHEMBL36
DrugBankDB00205
ZINCZINC000000057464
PDB chain3qfx Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qfx Trypanosomal dihydrofolate reductase reveals natural antifolate resistance
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V32 V33 A34 D54 F58 T86 L90
Binding residue
(residue number reindexed from 1)		V9 V10 A11 D31 F35 T63 L67
Annotation score1
Binding affinityMOAD: Ki=24.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) I47 D54
Catalytic site (residue number reindexed from 1) I24 D31
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0050661 NADP binding
Biological Process
GO:0046654 tetrahydrofolate biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3qfx, PDBe:3qfx, PDBj:3qfx
PDBsum3qfx
PubMed21650210
UniProtQ27783|DRTS_TRYBB Bifunctional dihydrofolate reductase-thymidylate synthase

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