Structure of PDB 5uio Chain E Binding Site BS01

Receptor Information
>5uio Chain E (length=160) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWES
IGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRV
YEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSH
SYCFEILERR
Ligand information
Ligand IDLG3
InChIInChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
InChIKeyYAAWASYJIRZXSZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cnc(nc1N)N
ACDLabs 10.04n1c(N)ccnc1N
CACTVS 3.341Nc1ccnc(N)n1
FormulaC4 H6 N4
NamePYRIMIDINE-2,4-DIAMINE
ChEMBLCHEMBL1233987
DrugBank
ZINCZINC000001661391
PDB chain5uio Chain E Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uio A Structural Basis for Biguanide Activity.
Resolution1.929 Å
Binding residue
(original residue number in PDB)		I5 A6 A7 D27 F31
Binding residue
(residue number reindexed from 1)		I6 A7 A8 D28 F32
Annotation score1
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) I6 M21 W23 D28 L29 F32 L55 I92 T114
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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Biological Process
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Cellular Component
External links
PDB RCSB:5uio, PDBe:5uio, PDBj:5uio
PDBsum5uio
PubMed28766937
UniProtP0ABQ4|DYR_ECOLI Dihydrofolate reductase (Gene Name=folA)

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