Structure of PDB 2inq Chain B Binding Site BS01

Receptor Information
>2inq Chain B (length=159) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLDKPVIMGRHTWESI
GRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVY
EQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHS
YCFEILERR
Ligand information
Ligand IDMT1
InChIInChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p+1/t13-/m0/s1
InChIKeyFBOZXECLQNJBKD-ZDUSSCGKSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc([nH+]2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.341CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
CACTVS 3.341CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)[nH+]c(nc3N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc([nH+]2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H23 N8 O5
NameN-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID;
METHOTREXATE PROTONATED AT N1
ChEMBL
DrugBank
ZINC
PDB chain2inq Chain B Residue 1147 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2inq Neutron diffraction studies of Escherichia coli dihydrofolate reductase complexed with methotrexate.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I5 A6 D27 L28 F31 K32 R52 R57
Binding residue
(residue number reindexed from 1)		I5 A6 D27 L28 F31 K32 R52 R57
Annotation score2
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:2inq, PDBe:2inq, PDBj:2inq
PDBsum2inq
PubMed17130456
UniProtP0ABQ4|DYR_ECOLI Dihydrofolate reductase (Gene Name=folA)

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