Structure of PDB 5u11 Chain A Binding Site BS01

Receptor Information
>5u11 Chain A (length=273) Species: 199310 (Escherichia coli CFT073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLFAQGTSLDLSHPHVMGILNVTPNSLIDAVKHANLMINAGATIIDVGG
ESTRPGAAEVSVEEELQRVIPVVEAIAQRFEVWISVDTSKPEVIRESAKV
GAHIINDIRSLSEPGALEAAAETGLPVCLMHMQGNPKTMQEAPKYDDVFA
EVNRYFIEQIARCEQAGIAKEKLLLDPGFGFGKNLSHNYSLLARLAEFHH
FNLPLLVGMSRKSMIGQLLNVGPSERLSGSLACAVIAAMQGAHIIRVHDV
KETVEAMRVVEATLSAKENKRYE
Ligand information
Ligand ID7PS
InChIInChI=1S/C8H10N6O2S/c1-10-3(15)2-17-8-11-4-5(13-8)12-7(9)14-6(4)16/h2H2,1H3,(H,10,15)(H4,9,11,12,13,14,16)
InChIKeyMKEVUZQIEYSSFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c21c(nc(SCC(=O)NC)n1)N=C(N)NC2=O
OpenEye OEToolkits 2.0.6CNC(=O)CSc1[nH]c2c(n1)C(=O)NC(=N2)N
CACTVS 3.385CNC(=O)CSc1[nH]c2N=C(N)NC(=O)c2n1
FormulaC8 H10 N6 O2 S
Name2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide
ChEMBLCHEMBL3819615
DrugBank
ZINCZINC000653873799
PDB chain5u11 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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PDB5u11 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Resolution1.994 Å
Binding residue
(original residue number in PDB)		N115 M139 D185 F190 G217 K221 R255
Binding residue
(residue number reindexed from 1)		N106 M130 D176 F181 G208 K212 R246
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.35,Kd=4.5uM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5u11, PDBe:5u11, PDBj:5u11
PDBsum5u11
PubMed29171692
UniProtP0AC13|DHPS_ECOLI Dihydropteroate synthase (Gene Name=folP)

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