Structure of PDB 7s2k Chain A Binding Site BS01

Receptor Information
>7s2k Chain A (length=268) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLIIFGIVNITSDSFSDGGRYLAPDAAIAQARKLMAEGADVIDLGPASSN
PDAAPVSSDTEIARIAPVLDALKADGIPVSLDSYQPATQAYALSRGVAYL
NDIRGFPDAAFYPQLAKSSAKLVVMHSVQDGQADRREAPAGDIMDHIAAF
FDARIAALTGAGIKRNRLVLDPGMGFFLGAAPETSLSVLARFDELRLRFD
LPVLLSVSRKSFLRALTGRGPGDVGAATLAAELAAAAGGADFIRTHEPRP
LRDGLAVLAALKETARIR
Ligand information
Ligand ID78H
InChIInChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)
InChIKeyWBFYVDCHGVNRBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C(NC3=O)N
ACDLabs 12.01O=C(O)c1ccc(cc1)NCC2=NC=3C(=O)NC(=NC=3NC2)N
FormulaC14 H14 N6 O3
Name7,8-DIHYDROPTEROATE
ChEMBLCHEMBL1614805
DrugBank
ZINC
PDB chain7s2k 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7s2k Molecular mechanism of plasmid-borne resistance to sulfonamide antibiotics.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		F18 S52 N53 D85 N104 I106 M128 D174 G178 F179 F180 S209 K213 S214 R247
Binding residue
(residue number reindexed from 1)		F15 S49 N50 D82 N101 I103 M125 D171 G175 F176 F177 S206 K210 S211 R244
Annotation score3
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:0042558 pteridine-containing compound metabolic process
GO:0044237 cellular metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7s2k, PDBe:7s2k, PDBj:7s2k
PDBsum7s2k
PubMed37419898
UniProtP0AC11|DHP2_ECOLX Dihydropteroate synthase type-2 (Gene Name=sulII)

[Back to BioLiP]