Structure of PDB 5v79 Chain A Binding Site BS01

Receptor Information
>5v79 Chain A (length=266) 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
ETVEAMRVVEATLSAK
Ligand information
Ligand ID8Y4
InChIInChI=1S/C14H14N6O2S/c1-20-11-10(12(22)19-13(15)18-11)17-14(20)23-7-9(21)16-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,21)(H3,15,18,19,22)
InChIKeyZDOIVRCQPDEDGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1c2c(nc1SCC(=O)Nc3ccccc3)C(=O)NC(=N2)N
CACTVS 3.385Cn1c(SCC(=O)Nc2ccccc2)nc3C(=O)NC(=Nc13)N
ACDLabs 12.01c1ccc(cc1)NC(=O)CSc3nc2C(=O)NC(=Nc2n3C)N
FormulaC14 H14 N6 O2 S
Name2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
ChEMBL
DrugBank
ZINC
PDB chain5v79 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5v79 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		T62 D96 N115 M139 D185 F190 G217 R220 K221 R255 H257
Binding residue
(residue number reindexed from 1)		T52 D86 N105 M129 D175 F180 G207 R210 K211 R245 H247
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.41,Kd=0.39uM
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
View graph for
Cellular Component
External links
PDB RCSB:5v79, PDBe:5v79, PDBj:5v79
PDBsum5v79
PubMed29171692
UniProtP0AC13|DHPS_ECOLI Dihydropteroate synthase (Gene Name=folP)

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