Structure of PDB 5u12 Chain A Binding Site BS01

Receptor Information
>5u12 Chain A (length=264) Species: 199310 (Escherichia coli CFT073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKLFAQGTSLDLSHPHVMGILNVTNSLIDAVKHANLMINAGATIIDVGG
ESTRPGAAEVSVEEELQRVIPVVEAIAQRFEVWISVDTSKPEVIRESAKV
GAHIINDIRSLSEPGALEAAAETGLPVCLMHMQPKYDDVFAEVNRYFIEQ
IARCEQAGIAKEKLLLDPGFGFGKNLSHNYSLLARLAEFHHFNLPLLVGM
SRKSMIGQLLNVGPSERLSGSLACAVIAAMQGAHIIRVHDVKETVEAMRV
VEATLSAKENKRYE
Ligand information
Ligand ID5RU
InChIInChI=1S/C12H10FN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
InChIKeyDBXBVKPIQPXRBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)NC(=N3)N)F
CACTVS 3.385NC1=Nc2[nH]c(SCc3ccccc3F)nc2C(=O)N1
FormulaC12 H10 F N5 O S
Name2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
ChEMBLCHEMBL3359162
DrugBank
ZINCZINC000004650662
PDB chain5u12 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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PDB5u12 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Resolution1.839 Å
Binding residue
(original residue number in PDB)		T62 N115 M139 D185 F190 G217 K221 R255
Binding residue
(residue number reindexed from 1)		T53 N106 M130 D167 F172 G199 K203 R237
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.07,Kd=8.5uM
BindingDB: Kd=8500nM
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:5u12, PDBe:5u12, PDBj:5u12
PDBsum5u12
PubMed29171692
UniProtP0AC13|DHPS_ECOLI Dihydropteroate synthase (Gene Name=folP)

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