Structure of PDB 8sze Chain B Binding Site BS01

Receptor Information
>8sze Chain B (length=150) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMIISLIAALAADRVIHLPADLAWFKRNTLNKPVIMGRKTFESIGRPLPG
RLNIVISSQPGTDERVTWAASIEEALAFAGNAEEVMVMGGGRVYKQFLDR
ANRMYLTHIDAEVTHFPDYEPDEWESVFSEFHDADEANSHSYCFEILERR
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 chain8sze 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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PDB8sze Crystal structure of Yersinia pestis dihydrofolate reductase in complex with Trimethoprim
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I6 A7 H24 D28 L29 F32 M95
Binding residue
(residue number reindexed from 1)		I7 A8 H17 D21 L22 F25 M88
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:0046872 metal ion binding
GO:0050661 NADP binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0046452 dihydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
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:8sze, PDBe:8sze, PDBj:8sze
PDBsum8sze
PubMed
UniProtA0A3N4BLI0

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