Structure of PDB 7reg Chain B Binding Site BS01

Receptor Information
>7reg 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 ID4SI
InChIInChI=1S/C23H22ClN5O/c1-3-20-17(21(25)29-23(27)28-20)10-4-13(2)18-12-16(9-11-19(18)24)14-5-7-15(8-6-14)22(26)30/h5-9,11-13H,3H2,1-2H3,(H2,26,30)(H4,25,27,28,29)/t13-/m0/s1
InChIKeyLTCWEPCGQPOIRQ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1Cl)c1ccc(cc1)C(N)=O
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2Cl)c3ccc(cc3)C(N)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2Cl)c3ccc(cc3)C(=O)N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2Cl)c3ccc(cc3)C(=O)N
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2Cl)c3ccc(cc3)C(N)=O
FormulaC23 H22 Cl N5 O
Name4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7reg Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7reg Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		M6 V7 A8 E28 Q29 F32 K33 M51 L54
Binding residue
(residue number reindexed from 1)		M6 V7 A8 E28 Q29 F32 K33 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:7reg, PDBe:7reg, PDBj:7reg
PDBsum7reg
PubMed35562546
UniProtP00382|DYR1_ECOLX Dihydrofolate reductase type 1 (Gene Name=dhfrI)

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