Structure of PDB 2ano Chain A Binding Site BS02

Receptor Information
>2ano Chain A (length=159) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLDKPVIMGRHTWESI
GRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVY
EQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHS
YCFEILERR
Ligand information
Ligand ID817
InChIInChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
InChIKeyDWJNPCRXBNWCJC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/N/C(=N/[H])/SCc1cccc(c1)C(F)(F)F
OpenEye OEToolkits 1.5.0[H]N=C(N)NC(=N[H])SCc1cccc(c1)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cccc(c1)CSC(=[N@H])NC(=[N@H])N
CACTVS 3.341NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F
FormulaC10 H11 F3 N4 S
Name1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE;
3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE
ChEMBLCHEMBL387262
DrugBankDB07262
ZINC
PDB chain2ano Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2ano A 2.13 A Structure of E. coli Dihydrofolate Reductase Bound to a Novel Competitive Inhibitor Reveals a New Binding Surface Involving the M20 Loop Region
Resolution2.68 Å
Binding residue
(original residue number in PDB)		I5 A6 M20 D27 F31 S49
Binding residue
(residue number reindexed from 1)		I5 A6 M20 D27 F31 S49
Annotation score1
Binding affinityBindingDB: IC50=4300nM
Enzymatic activity
Catalytic site (original residue number in PDB) I5 M20 W22 D27 L28 F31 L54 I91 T113
Catalytic site (residue number reindexed from 1) I5 M20 W22 D27 L28 F31 L54 I91 T113
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0005515 protein binding
GO:0005542 folic acid binding
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
GO:0051870 methotrexate binding
GO:0051871 dihydrofolic acid binding
GO:0070401 NADP+ binding
GO:0070402 NADPH binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0009257 10-formyltetrahydrofolate biosynthetic process
GO:0009410 response to xenobiotic stimulus
GO:0031427 response to methotrexate
GO:0046452 dihydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
GO:0046656 folic acid biosynthetic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2ano, PDBe:2ano, PDBj:2ano
PDBsum2ano
PubMed17125251
UniProtP0ABQ4|DYR_ECOLI Dihydrofolate reductase (Gene Name=folA)

[Back to BioLiP]