Structure of PDB 3sa1 Chain A Binding Site BS02

Receptor Information
>3sa1 Chain A (length=164) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMRVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNY
EAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGG
AQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEK
NPYTYYYHVYEKQQ
Ligand information
Ligand ID6DR
InChIInChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
InChIKeyCZCHMGRCEXJPTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccncc3
ACDLabs 12.01n3c(c(C#CCc2cc(c1ccncc1)ccc2OC)c(nc3N)N)CC
CACTVS 3.370CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccncc3
FormulaC21 H21 N5 O
Name6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
ChEMBLCHEMBL3526249
DrugBank
ZINCZINC000095921195
PDB chain3sa1 Chain A Residue 163 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sa1 SAR studies of heterocyclic propargyl-linked TMP analogs to Bacillus dihydrofolate reductase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M6 V7 A8 L21 E28 V32 K33 A50 I51 R53 L55 F96
Binding residue
(residue number reindexed from 1)		M8 V9 A10 L23 E30 V34 K35 A52 I53 R55 L57 F98
Annotation score1
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) M8 L23 W25 E30 L31 V34 L57 I95 T117
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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Cellular Component
External links
PDB RCSB:3sa1, PDBe:3sa1, PDBj:3sa1
PDBsum3sa1
PubMed
UniProtQ81R22

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