Structure of PDB 1kms Chain A Binding Site BS01

Receptor Information
>1kms Chain A (length=184) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIM
GKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQ
PELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEID
LEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
Ligand information
Ligand IDLIH
InChIInChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)
InChIKeyKMSATRJZEXNGDP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(cnc2c1c(nc(n2)N)N)CNc3cccc4c3cccn4
ACDLabs 10.04n1cc(c(c2c1nc(nc2N)N)C)CNc4c3cccnc3ccc4
CACTVS 3.341Cc1c(CNc2cccc3ncccc23)cnc4nc(N)nc(N)c14
FormulaC18 H17 N7
Name6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE;
SRI-9439
ChEMBLCHEMBL151958
DrugBankDB03351
ZINCZINC000012503486
PDB chain1kms Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kms Atomic structures of human dihydrofolate reductase complexed with NADPH and two lipophilic antifolates at 1.09 a and 1.05 a resolution.
Resolution1.09 Å
Binding residue
(original residue number in PDB)		I7 V8 E30 F31 F34 P61 V115
Binding residue
(residue number reindexed from 1)		I5 V6 E28 F29 F32 P59 V113
Annotation score1
Binding affinityBindingDB: IC50=0.98nM
Enzymatic activity
Catalytic site (original residue number in PDB) L22 E30
Catalytic site (residue number reindexed from 1) L20 E28
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:1kms, PDBe:1kms, PDBj:1kms
PDBsum1kms
PubMed12096917
UniProtP00374|DYR_HUMAN Dihydrofolate reductase (Gene Name=DHFR)

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