Structure of PDB 2fzh Chain A Binding Site BS02

Receptor Information
>2fzh 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 IDDH1
InChIInChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
InChIKeyALDCXILJAYAUTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(OCCCCC(O)=O)cc1Cc2cnc(N)nc2N
OpenEye OEToolkits 1.5.0COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O
ACDLabs 10.04O=C(O)CCCCOc1cc(c(OC)cc1)Cc2cnc(nc2N)N
FormulaC17 H22 N4 O4
Name2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE
ChEMBLCHEMBL37520
DrugBank
ZINCZINC000024799342
PDB chain2fzh Chain A Residue 208 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fzh New insights into DHFR interactions: analysis of Pneumocystis carinii and mouse DHFR complexes with NADPH and two highly potent 5-(omega-carboxy(alkyloxy) trimethoprim derivatives reveals conformational correlations with activity and novel parallel ring stacking interactions.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I10 V11 A12 E32 I33 F36 K37 F69 L72 R75 I123
Binding residue
(residue number reindexed from 1)		I10 V11 A12 E32 I33 F36 K37 F69 L72 R75 I123
Annotation score1
Binding affinityMOAD: ic50=0.049nM
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:2fzh, PDBe:2fzh, PDBj:2fzh
PDBsum2fzh
PubMed17019704
UniProtP16184|DYR_PNECA Dihydrofolate reductase

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