Structure of PDB 2kgk Chain A Binding Site BS02

Receptor Information
>2kgk Chain A (length=162) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEA
IGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQ
IYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNP
YTYYYHVYEKQQ
Ligand information
Ligand IDN22
InChIInChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
InChIKeyNNFDQABYXZBKRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
ACDLabs 10.04n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CC
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
FormulaC17 H20 N4 O2
Name5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
ChEMBLCHEMBL485961
DrugBankDB08234
ZINC
PDB chain2kgk Chain A Residue 174 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2kgk The solution structure of Bacillus anthracis dihydrofolate reductase yields insight into the analysis of structure-activity relationships for novel inhibitors.
ResolutionN/A
Binding residue
(original residue number in PDB)		L21 W23 I51 R53
Binding residue
(residue number reindexed from 1)		L21 W23 I51 R53
Annotation score1
Binding affinityBindingDB: IC50=890nM,Ki=300nM
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) M6 L21 W23 E28 L29 V32 L55 I93 T115
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:2kgk, PDBe:2kgk, PDBj:2kgk
PDBsum2kgk
PubMed19323450
UniProtQ81R22

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