Structure of PDB 3tye Chain A Binding Site BS01

Receptor Information
>3tye Chain A (length=267) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNVTPGSYNEVDAAVRHAKEMRDEGA
HIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEV
AKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLM
ADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLN
VLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHD
VKEMSRMAKMMDAMIGK
Ligand information
Ligand IDXTZ
InChIInChI=1S/C16H16N8O3S2/c17-15-22-13-12(14(25)23-15)21-10(8-20-13)7-19-9-1-3-11(4-2-9)29(26,27)24-16-18-5-6-28-16/h1-6,19H,7-8H2,(H,18,24)(H4,17,20,22,23,25)
InChIKeyXKJZNFKQXDBJHJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=NC2=C(N=C(CNc3ccc(cc3)[S](=O)(=O)Nc4sccn4)CN2)C(=O)N1
ACDLabs 12.01O=S(=O)(Nc1nccs1)c4ccc(NCC3=NC2=C(N=C(N)NC2=O)NC3)cc4
OpenEye OEToolkits 1.7.2c1cc(ccc1NCC2=NC3=C(NC2)N=C(NC3=O)N)S(=O)(=O)Nc4nccs4
FormulaC16 H16 N8 O3 S2
Name4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000095920774
PDB chain3tye Chain A Residue 801 [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)		P69 D101 N120 M145 D184 F189 G216 K220 S221 R254
Binding residue
(residue number reindexed from 1)		P62 D94 N113 M138 D177 F182 G209 K213 S214 R247
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D47 K213 R247
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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