Structure of PDB 5u0w Chain A Binding Site BS01

Receptor Information
>5u0w Chain A (length=270) 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
ETVEAMRVVEATLSAKERYE
Ligand information
Ligand ID9MG
InChIInChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)
InChIKeyUUWJNBOCAPUTBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cnc2c1nc(nc2O)N
CACTVS 3.341Cn1cnc2c(O)nc(N)nc12
ACDLabs 10.04n2c1c(ncn1C)c(nc2N)O
FormulaC6 H7 N5 O
Name9-METHYLGUANINE
ChEMBLCHEMBL1230674
DrugBankDB02489
ZINCZINC000000039178
PDB chain5u0w 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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PDB5u0w 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Resolution1.968 Å
Binding residue
(original residue number in PDB)		D96 N115 M139 D185 F190 G217 K221 R255
Binding residue
(residue number reindexed from 1)		D86 N105 M129 D175 F180 G207 K211 R245
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.24,Kd=58uM
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:5u0w, PDBe:5u0w, PDBj:5u0w
PDBsum5u0w
PubMed29171692
UniProtP0AC13|DHPS_ECOLI Dihydropteroate synthase (Gene Name=folP)

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