Structure of PDB 4qjz Chain D Binding Site BS01

Receptor Information
>4qjz 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 ID33M
InChIInChI=1S/C18H16N6/c1-24(15-8-4-6-11-5-2-3-7-13(11)15)12-9-14-16(19)22-18(20)23-17(14)21-10-12/h2-10H,1H3,(H4,19,20,21,22,23)
InChIKeyQNASXWBMQABDSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(c1cnc2nc(N)nc(N)c2c1)c3cccc4ccccc34
OpenEye OEToolkits 1.7.6CN(c1cccc2c1cccc2)c3cc4c(nc(nc4nc3)N)N
ACDLabs 12.01n1cc(cc2c1nc(nc2N)N)N(c4c3ccccc3ccc4)C
FormulaC18 H16 N6
NameN~6~-methyl-N~6~-(naphthalen-1-yl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
ChEMBLCHEMBL2382334
DrugBank
ZINCZINC000096269959
PDB chain4qjz 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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PDB4qjz Structure-activity correlations for three pyrido[2,3-d]pyrimidine antifolates binding to human and Pneumocystis carinii dihydrofolate reductase.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		I10 V11 A12 L25 E32 I33 F36 I123
Binding residue
(residue number reindexed from 1)		I10 V11 A12 L25 E32 I33 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:4qjz, PDBe:4qjz, PDBj:4qjz
PDBsum4qjz
PubMed26057816
UniProtP16184|DYR_PNECA Dihydrofolate reductase

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