Structure of PDB 3jwc Chain B Binding Site BS02

Receptor Information
>3jwc Chain B (length=165) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMRVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKN
YEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFG
GAQIFDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDE
KNPYTYYYHVYEKQQ
Ligand information
Ligand IDEKB
InChIInChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22)
InChIKeyVPNXKXUNASBBLU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 1.7.0CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC
ACDLabs 11.02n2c(c(C#CCc1cc(OC)c(OC)c(OC)c1)c(nc2N)N)CC
FormulaC18 H22 N4 O3
Name6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
ChEMBLCHEMBL485959
DrugBank
ZINCZINC000040423090
PDB chain3jwc Chain B Residue 208 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jwc Targeted Mutations in Bacillus anthracis Dihydrofolate Reductase Condense Complex Structure-Activity Relationships
Resolution2.57 Å
Binding residue
(original residue number in PDB)		M6 V7 A8 L21 E28 V32 I51 F96
Binding residue
(residue number reindexed from 1)		M9 V10 A11 L24 E31 V35 I54 F99
Annotation score1
Binding affinityBindingDB: IC50=942nM,Ki=320nM
Enzymatic activity
Catalytic site (original residue number in PDB) M6 L21 W23 E28 L29 V32 L55 I93 T115
Catalytic site (residue number reindexed from 1) M9 L24 W26 E31 L32 V35 L58 I96 T118
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:3jwc, PDBe:3jwc, PDBj:3jwc
PDBsum3jwc
PubMed
UniProtQ81R22

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