Structure of PDB 2anq Chain A Binding Site BS02

Receptor Information
>2anq 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 IDC1A
InChIInChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)
InChIKeyUQMGTQSCMRRWFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N
OpenEye OEToolkits 1.7.2[H]/N=C(/N/C(=N\[H])/SCc1c(cc(c(c1)C)CS/C(=N/[H])/N/C(=N/[H])/N)C)\N
OpenEye OEToolkits 1.7.2Cc1cc(c(cc1CSC(=N)NC(=N)N)C)CSC(=N)NC(=N)N
ACDLabs 12.01S(C(=[N@H])NC(=[N@H])N)Cc1cc(c(cc1C)CSC(=[N@H])NC(=[N@H])N)C
FormulaC14 H22 N8 S2
Name(2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate);
4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]SULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE
ChEMBLCHEMBL213969
DrugBank
ZINCZINC000014966613
PDB chain2anq Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2anq 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
Resolution2.13 Å
Binding residue
(original residue number in PDB)		A19 M20 D27 F31 S49 I50 I94
Binding residue
(residue number reindexed from 1)		A19 M20 D27 F31 S49 I50 I94
Annotation score1
Binding affinityMOAD: ic50=0.075uM
BindingDB: Ki=11.5nM,IC50=75nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2anq, PDBe:2anq, PDBj:2anq
PDBsum2anq
PubMed17125251
UniProtP0ABQ4|DYR_ECOLI Dihydrofolate reductase (Gene Name=folA)

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