Structure of PDB 6rum Chain A Binding Site BS01

Receptor Information
>6rum Chain A (length=276) Species: 9844 (Lama glama) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLVESGGALVQPGGSLRLSCAASGFPVNRYSMRWYRQAPGKEREWVAG
MSSAGDRSSYEDSVKGRFTISRDDARNTVYLQMNSLKPEDTAVYYCNVNV
GLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRV
TWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGD
THFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERRGGGMISLIAALAV
DRVIGMENAMPWNFEYWGQGTQVTVS
Ligand information
Ligand IDTOP
InChIInChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyIEDVJHCEMCRBQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N
ACDLabs 10.04n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2
FormulaC14 H18 N4 O3
NameTRIMETHOPRIM
ChEMBLCHEMBL22
DrugBankDB00440
ZINCZINC000006627681
PDB chain6rum Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rum Chemogenetic Control of Nanobodies.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D101 F105 I124 I168 I243 A244 M258
Binding residue
(residue number reindexed from 1)		D105 F109 I128 I172 I245 A246 M260
Annotation score1
Binding affinityBindingDB: IC50=10nM,Ki=3.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) G97 D101 L102 F105 L128 I165 T187
Catalytic site (residue number reindexed from 1) G101 D105 L106 F109 L132 I169 T191
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
Biological Process
GO:0046654 tetrahydrofolate biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6rum, PDBe:6rum, PDBj:6rum
PDBsum6rum
PubMed32066961
UniProtP0ABQ4|DYR_ECOLI Dihydrofolate reductase (Gene Name=folA)

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