Structure of PDB 1ly3 Chain A Binding Site BS02

Receptor Information
>1ly3 Chain A (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 IDCOG
InChIInChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
InChIKeyYBJANOUTWRTBDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
ACDLabs 10.04n3c1c(cc(cc1)N(Cc2cc(OC)ccc2OC)C)c(nc3N)N
OpenEye OEToolkits 1.5.0CN(Cc1cc(ccc1OC)OC)c2ccc3c(c2)c(nc(n3)N)N
FormulaC18 H21 N5 O2
Name2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]QUINAZOLINE
ChEMBLCHEMBL325434
DrugBankDB02427
ZINCZINC000002047759
PDB chain1ly3 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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PDB1ly3 Analysis of quinazoline and pyrido[2,3-d]pyrimidine N9-C10 reversed-bridge antifolates in complex with NADP+ and Pneumocystis carinii dihydrofolate reductase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I10 V11 L25 E32 I33 F36 P66 F69 I123
Binding residue
(residue number reindexed from 1)		I10 V11 L25 E32 I33 F36 P66 F69 I123
Annotation score1
Binding affinityMOAD: ic50=87nM
BindingDB: IC50=87nM
Enzymatic activity
Catalytic site (original residue number in PDB) L25 E32
Catalytic site (residue number reindexed from 1) L25 E32
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:1ly3, PDBe:1ly3, PDBj:1ly3
PDBsum1ly3
PubMed12198294
UniProtP16184|DYR_PNECA Dihydrofolate reductase

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