Structure of PDB 4gh8 Chain A Binding Site BS01

Receptor Information
>4gh8 Chain A (length=162) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MISLIAALAVDRVIGMENAMPWPPLPADLAWFKRNTLNKPVIMGRHTWES
IPEKNRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGG
GRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQ
NSHSYCFEILER
Ligand information
Ligand IDMTX
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)/t13-/m0/s1
InChIKeyFBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H22 N8 O5
NameMETHOTREXATE
ChEMBLCHEMBL34259
DrugBankDB00563
ZINCZINC000001529323
PDB chain4gh8 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gh8 Functional significance of evolving protein sequence in dihydrofolate reductase from bacteria to humans.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I5 A6 M20 D28 F32 K33 N55 R61
Binding residue
(residue number reindexed from 1)		I5 A6 M20 D28 F32 K33 N55 R61
Annotation score2
Binding affinityBindingDB: IC50=8.8nM,EC50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) I5 M20 W22 D28 L29 F32 L58 I95 T117
Catalytic site (residue number reindexed from 1) I5 M20 W22 D28 L29 F32 L58 I95 T117
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0050661 NADP binding
Biological Process
GO:0046654 tetrahydrofolate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4gh8, PDBe:4gh8, PDBj:4gh8
PDBsum4gh8
PubMed23733948
UniProtP0ABQ4|DYR_ECOLI Dihydrofolate reductase (Gene Name=folA)

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