Structure of PDB 2veg Chain A Binding Site BS01

Receptor Information
>2veg Chain A (length=279) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HAKTVICGIINVTPFALEQALQQARKLIAEGASMLDIGGESSYVEIEEEI
QRVVPVIKAIRKESDVLISIDTWKSQVAEAALAAGADLVNDITGLMGDEK
MPHVVAEARAQVVIMFNPVMARPQHPSSLIFPHFGFAFTELADFETLPIE
ELMEAFFERALARAAEAGIAPENILLDPGIGFGLTKKENLLLLRDLDKLH
QKGYPIFLGVSRKRFVINILEENGFEVNPETELGFRNRDTASAHVTSIAA
RQGVEVVRVHDVASHRMAVEIASAIRLAD
Ligand information
Ligand IDPMM
InChIInChI=1S/C7H8N5O5P/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-17-18(14,15)16/h1H,2H2,(H2,14,15,16)(H3,8,9,11,12,13)
InChIKeyAJXFJEHKGGCFNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2ncc(CO[P](O)(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)COP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCc1nc2C(=O)NC(=Nc2nc1)N
FormulaC7 H8 N5 O5 P
NamePTERIN-6-YL-METHYL-MONOPHOSPHATE
ChEMBLCHEMBL1159902
DrugBankDB03592
ZINCZINC000005973848
PDB chain2veg Chain A Residue 1304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2veg Dihydropteroate Synthase from Streptococcus Pneumoniae: Structure, Ligand Recognition and Mechanism of Sulfonamide Resistance.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N17 N110 I112 M135 D201 F206 K237 R282
Binding residue
(residue number reindexed from 1)		N11 N90 I92 M115 D177 F182 K213 R258
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K237 R282
Catalytic site (residue number reindexed from 1) K213 R258
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2veg, PDBe:2veg, PDBj:2veg
PDBsum2veg
PubMed18321242
UniProtP59655|DHPS_STRR6 Dihydropteroate synthase (Gene Name=sulA)

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