Structure of PDB 3tye Chain B Binding Site BS02

Receptor Information
>3tye Chain B (length=259) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNVGGSYNEVDAAVRHAKEMRDEGAH
IIDIGGESTSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAG
AHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLY
DSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLL
GTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMA
KMMDAMIGK
Ligand information
Ligand IDYTZ
InChIInChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
InChIKeyJNMRHUJNCSQMMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1N)S(=O)(=O)Nc2nccs2
ACDLabs 12.01O=S(=O)(Nc1nccs1)c2ccc(N)cc2
CACTVS 3.370Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2
FormulaC9 H9 N3 O2 S2
Name4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;
Sulfathiazole
ChEMBLCHEMBL437
DrugBankDB06147
ZINCZINC000000121458
PDB chain3tye Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tye Catalysis and sulfa drug resistance in dihydropteroate synthase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F189 K220 S221
Binding residue
(residue number reindexed from 1)		F174 K205 S206
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D46 K205 R239
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
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:3tye, PDBe:3tye, PDBj:3tye
PDBsum3tye
PubMed22383850
UniProtQ81VW8

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