Structure of PDB 5u0z Chain A Binding Site BS01

Receptor Information
>5u0z 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 ID7PM
InChIInChI=1S/C13H11N5O3S/c14-12-16-9-7(10(19)18-12)15-13(17-9)22-8(11(20)21)6-4-2-1-3-5-6/h1-5,8H,(H,20,21)(H4,14,15,16,17,18,19)/t8-/m1/s1
InChIKeyCGEIBNIHDCYIDG-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(C(=O)O)Sc2[nH]c3c(n2)C(=O)NC(=N3)N
CACTVS 3.385NC1=Nc2[nH]c(S[CH](C(O)=O)c3ccccc3)nc2C(=O)N1
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H](C(=O)O)Sc2[nH]c3c(n2)C(=O)NC(=N3)N
CACTVS 3.385NC1=Nc2[nH]c(S[C@@H](C(O)=O)c3ccccc3)nc2C(=O)N1
ACDLabs 12.01c1ccc(cc1)C(C(O)=O)Sc3nc2c(C(NC(N)=N2)=O)n3
FormulaC13 H11 N5 O3 S
Name(2R)-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl](phenyl)acetic acid
ChEMBL
DrugBank
ZINC
PDB chain5u0z 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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PDB5u0z 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		T62 N115 I117 M139 D185 F190 G217 K221 R255
Binding residue
(residue number reindexed from 1)		T52 N105 I107 M129 D175 F180 G207 K211 R245
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.19,Kd=0.65uM
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:5u0z, PDBe:5u0z, PDBj:5u0z
PDBsum5u0z
PubMed29171692
UniProtP0AC13|DHPS_ECOLI Dihydropteroate synthase (Gene Name=folP)

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