Structure of PDB 3tya Chain A Binding Site BS01

Receptor Information
>3tya Chain A (length=265) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNVTPGGSYNEVDAAVRHAKEMRDEG
AHIIDIGGESTAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQ
AIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADM
IADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLG
YPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKE
MSRMAKMMDAMIGKG
Ligand information
Ligand ID78H
InChIInChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)
InChIKeyWBFYVDCHGVNRBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C(NC3=O)N
ACDLabs 12.01O=C(O)c1ccc(cc1)NCC2=NC=3C(=O)NC(=NC=3NC2)N
FormulaC14 H14 N6 O3
Name7,8-DIHYDROPTEROATE
ChEMBLCHEMBL1614805
DrugBank
ZINC
PDB chain3tya 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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PDB3tya Catalysis and sulfa drug resistance in dihydropteroate synthase.
Resolution2.611 Å
Binding residue
(original residue number in PDB)		N120 M145 D184 F189 G216 K220 S221 R254
Binding residue
(residue number reindexed from 1)		N110 M135 D174 F179 G206 K210 S211 R244
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D48 K210 R244
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:3tya, PDBe:3tya, PDBj:3tya
PDBsum3tya
PubMed22383850
UniProtQ81VW8

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