Structure of PDB 7rgk Chain A Binding Site BS02

Receptor Information
>7rgk Chain A (length=157) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVSLMAAKAKNGVIGCGPHIPWSAKGEQLLFKALTYNQWLLVGRKTFES
MGALPNRKYAVVTRSAWTADNDNVIVFPSIEEAMYGLAELTDHVIVSGGG
EIYRETLPMASTLHISTIDIEPEGDVFFPNIPNTFEVVFEQHFSSNINYC
YQIWQKG
Ligand information
Ligand ID560
InChIInChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m0/s1
InChIKeyIIAMZXQFRCVQRC-AWEZNQCLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)c1ccc(CN)cc1
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CN
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CN
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4
FormulaC24 H25 N5 O2
Name5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
ChEMBL
DrugBank
ZINC
PDB chain7rgk Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rgk Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		M6 A7 A8 E28 F32 S50 M51 L54
Binding residue
(residue number reindexed from 1)		M6 A7 A8 E28 F32 S50 M51 L54
Annotation score1
Enzymatic activity
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:0031427 response to methotrexate
GO:0046452 dihydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
GO:0046677 response to antibiotic
Cellular Component
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:7rgk, PDBe:7rgk, PDBj:7rgk
PDBsum7rgk
PubMed35562546
UniProtP11731|DYR5_ECOLX Dihydrofolate reductase type 5 (Gene Name=dhfrV)

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