Structure of PDB 5u13 Chain A Binding Site BS01

Receptor Information
>5u13 Chain A (length=272) Species: 199310 (Escherichia coli CFT073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLFAQGTSLDLSHPHVMGILNVTNSLIDAVKHANLMINAGATIIDVGGE
STRPGAAEVSVEEELQRVIPVVEAIAQRFEVWISVDTSKPEVIRESAKVG
AHIINDIRSLSEPGALEAAAETGLPVCLMHMQGNPKTMQEAPKYDDVFAE
VNRYFIEQIARCEQAGIAKEKLLLDPGFGFGKNLSHNYSLLARLAEFHHF
NLPLLVGMSRKSMIGQLLNVGPSERLSGSLACAVIAAMQGAHIIRVHDVK
ETVEAMRVVEATLSAKENKRYE
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 chain5u13 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5u13 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Resolution1.951 Å
Binding residue
(original residue number in PDB)		N115 M139 D185 F190 G217 R220 K221 R255
Binding residue
(residue number reindexed from 1)		N105 M129 D175 F180 G207 R210 K211 R245
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.41,Kd=3.9uM
BindingDB: Kd=3900nM
Enzymatic activity
Enzyme Commision number 2.5.1.15: dihydropteroate synthase.
Gene Ontology
Molecular Function
GO:0004156 dihydropteroate synthase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0009410 response to xenobiotic stimulus
GO:0042558 pteridine-containing compound metabolic process
GO:0044237 cellular metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5u13, PDBe:5u13, PDBj:5u13
PDBsum5u13
PubMed29171692
UniProtP0AC13|DHPS_ECOLI Dihydropteroate synthase (Gene Name=folP)

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