Structure of PDB 1ad4 Chain A Binding Site BS01

Receptor Information
>1ad4 Chain A (length=251) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKTKIMGILNVNVESAVTRVKAMMDEGADIIDVGGVSTRPGHEMITVEEE
LNRVLPVVEAIVGFDVKISVDTFRSEVAEACLKLGVDIINDQWAGLYDHR
MFQVVAKYDAEIVLMHNGNGNRDEPVVEEMLTSLLAQAHQAKIAGIPSNK
IWLDPGIGFAKTRNEEAEVMARLDELVATEYPVLLATSRKRFTKEMMGYD
TTPVERDEVTAATTAYGIMKGVRAVRVHNVELNAKLAKGIDFLKENENAR
H
Ligand information
Ligand IDHH2
InChIInChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)
InChIKeyAMDUVUKDRBIVAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCc1nc2C(=O)NC(=Nc2nc1)N
CACTVS 3.341NC1=Nc2ncc(CO[P](O)(=O)O[P](O)(O)=O)nc2C(=O)N1
CACTVS 3.341NC1=Nc2ncc(CO[P@@](O)(=O)O[P](O)(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)CO[P@](=O)(O)OP(=O)(O)O
FormulaC7 H9 N5 O8 P2
Name6-HYDROXYMETHYLPTERIN-DIPHOSPHATE;
[PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
ChEMBL
DrugBankDB04047
ZINCZINC000012504112
PDB chain1ad4 Chain A Residue 271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ad4 Structure and function of the dihydropteroate synthase from Staphylococcus aureus.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N11 R52 D84 N103 Q105 M128 D167 F172 A199 K203 R239 H241
Binding residue
(residue number reindexed from 1)		N10 R39 D71 N90 Q92 M115 D154 F159 A186 K190 R226 H228
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K203 R239
Catalytic site (residue number reindexed from 1) K190 R226
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:1ad4, PDBe:1ad4, PDBj:1ad4
PDBsum1ad4
PubMed9149138
UniProtO05701|DHPS_STAAU Dihydropteroate synthase (Gene Name=folP)

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