Structure of PDB 7rgj Chain B Binding Site BS03

Receptor Information
>7rgj Chain B (length=157) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLSLMVAISKNGVIGNGPDIPWSAKGEQLLFKAITYNQWLLVGRKTFES
MGALPNRKYAVVTRSSFTSDNENVLIFPSIKDALTNLKKITDHVIVSGGG
EIYKSLIDQVDTLHISTIDIEPEGDVYFPEIPSNFRPVFTQDFASNINYS
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 chain7rgj Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rgj Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		M6 V7 A8 E28 Q29 F32 K33 S50 M51 L54
Binding residue
(residue number reindexed from 1)		M6 V7 A8 E28 Q29 F32 K33 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7rgj, PDBe:7rgj, PDBj:7rgj
PDBsum7rgj
PubMed35562546
UniProtP00382|DYR1_ECOLX Dihydrofolate reductase type 1 (Gene Name=dhfrI)

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