Structure of PDB 4ixe Chain D Binding Site BS01

Receptor Information
>4ixe Chain D (length=206) Species: 4754 (Pneumocystis carinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFE
SMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDH
ALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDI
HCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFE
MWTRDL
Ligand information
Ligand IDIXE
InChIInChI=1S/C14H11F3N6/c1-23(6-3-9(15)11(17)10(16)4-6)7-2-8-12(18)21-14(19)22-13(8)20-5-7/h2-5H,1H3,(H4,18,19,20,21,22)
InChIKeyRYXUPKGYPPPMSC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cc(cc(F)c1F)N(c2cc3c(nc2)nc(nc3N)N)C
OpenEye OEToolkits 1.7.6CN(c1cc(c(c(c1)F)F)F)c2cc3c(nc(nc3nc2)N)N
CACTVS 3.370CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c(F)c3
FormulaC14 H11 F3 N6
NameN~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
ChEMBLCHEMBL2382336
DrugBank
ZINCZINC000095921390
PDB chain4ixe Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ixe Design, Synthesis, and Molecular Modeling of Novel Pyrido[2,3-d]pyrimidine Analogues As Antifolates; Application of Buchwald-Hartwig Aminations of Heterocycles.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		I10 V11 E32 F36 I123
Binding residue
(residue number reindexed from 1)		I10 V11 E32 F36 I123
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0046452 dihydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
Cellular Component
GO:0005739 mitochondrion

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Cellular Component
External links
PDB RCSB:4ixe, PDBe:4ixe, PDBj:4ixe
PDBsum4ixe
PubMed23627352
UniProtP16184|DYR_PNECA Dihydrofolate reductase

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