Structure of PDB 1dy3 Chain A Binding Site BS02

Receptor Information
>1dy3 Chain A (length=158) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQ
PDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIML
FGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTR
AFDKLNKW
Ligand information
Ligand ID87Y
InChIInChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1
InChIKeyXMFJTCGUDFSWSW-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3
ACDLabs 10.04O=C1C=2N=C(CO)C(NC=2N=C(N1)N)(CCc3ccccc3)C
OpenEye OEToolkits 1.5.0C[C@@]1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3
CACTVS 3.341C[C@@]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)NC(=N3)N
CACTVS 3.341C[C]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)NC(=N3)N
FormulaC16 H19 N5 O2
Name7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN;
2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE;
7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN
ChEMBL
DrugBankDB04610
ZINCZINC000003871289
PDB chain1dy3 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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PDB1dy3 2.0A X-Ray Structure of the Ternary Complex of 7,8-Dihydro-6-Hydroxymethylpterinpyrophosphokinase from Escherichia Coli with ATP and a Substrate Analogue
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T42 P43 L45 Y53 N55 W89 R92 F123
Binding residue
(residue number reindexed from 1)		T42 P43 L45 Y53 N55 W89 R92 F123
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R82 R92 D95 D97
Catalytic site (residue number reindexed from 1) R82 R92 D95 D97
Enzyme Commision number 2.7.6.3: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003848 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0016310 phosphorylation
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1dy3, PDBe:1dy3, PDBj:1dy3
PDBsum1dy3
PubMed10452528
UniProtP26281|HPPK_ECOLI 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Gene Name=folK)

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