Structure of PDB 4m5j Chain A Binding Site BS02

Receptor Information
>4m5j Chain A (length=157) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQD
QPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRERWGPRTLDLDIMLF
GNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRA
FDKLNKW
Ligand information
Ligand IDYH5
InChIInChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
InChIKeySQNJCPSJSYBCFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c3n2
ACDLabs 12.01C3(c2nc(SCC(=O)c1ccc(cc1)OC)nc2N=C(N3)N)=O
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N
FormulaC14 H13 N5 O3 S
Name2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one
ChEMBLCHEMBL3233207
DrugBank
ZINCZINC000005639805
PDB chain4m5j Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m5j The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.
Resolution1.696 Å
Binding residue
(original residue number in PDB)		T42 P43 P44 L45 Y53 N55 W89 R92 R121 F123
Binding residue
(residue number reindexed from 1)		T43 P44 P45 L46 Y54 N56 W88 R91 R120 F122
Annotation score1
Binding affinityMOAD: Kd=14.5uM
PDBbind-CN: -logKd/Ki=4.84,Kd=14.5uM
BindingDB: IC50=44000nM,Kd=14500nM
Enzymatic activity
Catalytic site (original residue number in PDB) R82 R92 D95 D97
Catalytic site (residue number reindexed from 1) R83 R91 D94 D96
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:4m5j, PDBe:4m5j, PDBj:4m5j
PDBsum4m5j
PubMed24613625
UniProtP26281|HPPK_ECOLI 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Gene Name=folK)

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