Structure of PDB 3nxx Chain A Binding Site BS03

Receptor Information
>3nxx Chain A (length=186) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLV
IMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLT
EQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPE
IDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
Ligand information
Ligand IDD2D
InChIInChI=1S/C19H22N4O2/c1-11(2)8-12(14-6-4-5-7-15(14)24-3)9-13-10-25-18-16(13)17(20)22-19(21)23-18/h4-7,9-11H,8H2,1-3H3,(H4,20,21,22,23)/b12-9+
InChIKeyGSEWOBPWXZKJLQ-FMIVXFBMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)CC(C)C)N
CACTVS 3.370COc1ccccc1C(CC(C)C)=Cc2coc3nc(N)nc(N)c23
OpenEye OEToolkits 1.7.0CC(C)CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
CACTVS 3.370COc1ccccc1C(/CC(C)C)=C/c2coc3nc(N)nc(N)c23
OpenEye OEToolkits 1.7.0CC(C)C/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC
FormulaC19 H22 N4 O2
Name5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
ChEMBL
DrugBank
ZINCZINC000058633326
PDB chain3nxx Chain A Residue 189 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nxx Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		I7 V8 A9 L22 E30 F34 T56 S59 V115
Binding residue
(residue number reindexed from 1)		I7 V8 A9 L22 E30 F34 T56 S59 V115
Annotation score1
Binding affinityMOAD: Ki=11uM
Enzymatic activity
Catalytic site (original residue number in PDB) L22 E30
Catalytic site (residue number reindexed from 1) L22 E30
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0000900 mRNA regulatory element binding translation repressor activity
GO:0003723 RNA binding
GO:0003729 mRNA binding
GO:0004146 dihydrofolate reductase activity
GO:0005542 folic acid binding
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
GO:0070402 NADPH binding
GO:1990825 sequence-specific mRNA binding
Biological Process
GO:0006729 tetrahydrobiopterin biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0017148 negative regulation of translation
GO:0031103 axon regeneration
GO:0031427 response to methotrexate
GO:0046452 dihydrofolate metabolic process
GO:0046653 tetrahydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
GO:0051000 positive regulation of nitric-oxide synthase activity
GO:2000121 regulation of removal of superoxide radicals
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3nxx, PDBe:3nxx, PDBj:3nxx
PDBsum3nxx
PubMed21123866
UniProtP00374|DYR_HUMAN Dihydrofolate reductase (Gene Name=DHFR)

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