Structure of PDB 3tyd Chain B Binding Site BS02

Receptor Information
>3tyd Chain B (length=262) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDGGSYNEVDAAVRHAKEMRDE
GAHIIDIGGESTSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAI
EAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIA
DLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYP
VLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMS
RMAKMMDAMIGK
Ligand information
Ligand IDXHP
InChIInChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h1-2H2,(H3,8,9,11,12,13)
InChIKeyCHIXTMVYEYYHIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=NC2=NCC(=C)N=C2C(=O)N1
ACDLabs 12.01O=C1C2=N\C(=C)CN=C2N=C(N)N1
OpenEye OEToolkits 1.7.2C=C1CN=C2C(=N1)C(=O)NC(=N2)N
FormulaC7 H7 N5 O
Name2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one
ChEMBL
DrugBank
ZINCZINC000095921349
PDB chain3tyd Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tyd Catalysis and sulfa drug resistance in dihydropteroate synthase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D101 N120 I122 D184 F189 G216 K220 R254
Binding residue
(residue number reindexed from 1)		D89 N108 I110 D172 F177 G204 K208 R242
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D49 K208 R242
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:3tyd, PDBe:3tyd, PDBj:3tyd
PDBsum3tyd
PubMed22383850
UniProtQ81VW8

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