Structure of PDB 1ly4 Chain A Binding Site BS02

Receptor Information
>1ly4 Chain A (length=205) Species: 4754 (Pneumocystis carinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFES
MNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHA
LELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIH
CDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEM
WTRDL
Ligand information
Ligand IDCOQ
InChIInChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
InChIKeyXWCCXDBXMCTZPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)cc(OC)c3)C
CACTVS 3.341COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
OpenEye OEToolkits 1.5.0CN(Cc1cc(cc(c1)OC)OC)c2cc3c(nc(nc3nc2)N)N
FormulaC17 H20 N6 O2
Name2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE
ChEMBLCHEMBL36245
DrugBankDB03987
ZINCZINC000002047758
PDB chain1ly4 Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ly4 Analysis of quinazoline and pyrido[2,3-d]pyrimidine N9-C10 reversed-bridge antifolates in complex with NADP+ and Pneumocystis carinii dihydrofolate reductase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I10 L25 E32 F36 I65 P66 F69
Binding residue
(residue number reindexed from 1)		I9 L24 E31 F35 I64 P65 F68
Annotation score1
Binding affinityMOAD: ic50=76nM
BindingDB: IC50=76nM
Enzymatic activity
Catalytic site (original residue number in PDB) L25 E32
Catalytic site (residue number reindexed from 1) L24 E31
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ly4, PDBe:1ly4, PDBj:1ly4
PDBsum1ly4
PubMed12198294
UniProtP16184|DYR_PNECA Dihydrofolate reductase

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