Structure of PDB 3td8 Chain A Binding Site BS02

Receptor Information
>3td8 Chain A (length=194) Species: 4754 (Pneumocystis carinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNV
VLMGRKTWESIPLQFRPLKGRINVVITRNIHSAKSLDHALELLYRTYGSE
SSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRD
KEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL
Ligand information
Ligand IDD2R
InChIInChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)10-15-11-17(30-2)9-8-14(15)6-4-3-5-7-18(28)29/h8-9,11-12H,3,5,7,10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)
InChIKeyMAWHZPJVFGJFTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCCC#Cc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C
CACTVS 3.370COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.7.2Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3C#CCCCC(=O)O)OC
FormulaC22 H23 N5 O3
Name6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid;
2,4-Diamino--5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-methoxybenzyl]pyrido[2,3-d]pyrimidine
ChEMBLCHEMBL187595
DrugBank
ZINCZINC000013646382
PDB chain3td8 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3td8 Structural analysis of Pneumocystis cariniidihydrofolate reductase complexed with NADPH and 2,4-diamino-6-[2-(5-carboxypent-1-yn-1-yl)-5-methoxybenzyl]-5-methylpyrido[2,3-d]pyrimidine.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I10 V11 A12 L25 E32 I33 F36 S64 L72 R75 I123
Binding residue
(residue number reindexed from 1)		I6 V7 A8 L21 E28 I29 F32 S60 L68 R71 I111
Annotation score1
Binding affinityMOAD: ic50=1.2nM
BindingDB: IC50=1.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) L25 E32
Catalytic site (residue number reindexed from 1) L21 E28
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:3td8, PDBe:3td8, PDBj:3td8
PDBsum3td8
PubMed22505410
UniProtP16184|DYR_PNECA Dihydrofolate reductase

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