Structure of PDB 1tx2 Chain B Binding Site BS01

Receptor Information
>1tx2 Chain B (length=261) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNVTPSDGGSYNEVDAAVRHAKEMRD
EGAHIIDIGGVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIE
AGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIAD
LYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPV
LLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSR
MAKMMDAMIGK
Ligand information
Ligand ID680
InChIInChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
InChIKeyNMCMUSAXKISTKW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNC1=C(C(=O)NC(=N1)N)[N+](=O)[O-]
CACTVS 3.341CNC1=C(C(=O)NC(=N1)N)[N+]([O-])=O
ACDLabs 10.04O=C1C([N+]([O-])=O)=C(N=C(N)N1)NC
FormulaC5 H7 N5 O3
Name6-METHYLAMINO-5-NITROISOCYTOSINE
ChEMBLCHEMBL56190
DrugBankDB03705
ZINCZINC000018086542
PDB chain1tx2 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tx2 Crystal Structure of 7,8-Dihydropteroate Synthase from Bacillus anthracis; Mechanism and Novel Inhibitor Design.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		D101 N120 M145 D184 F189 G216 K220 R254
Binding residue
(residue number reindexed from 1)		D88 N107 M132 D171 F176 G203 K207 R241
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D50 K207 R241
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:1tx2, PDBe:1tx2, PDBj:1tx2
PDBsum1tx2
PubMed15341734
UniProtQ81VW8

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