Structure of PDB 1tww Chain B Binding Site BS01

Receptor Information
>1tww Chain B (length=260) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNVTPGGSYNEVDAAVRHAKEMRDEG
AHIIDIGGEVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEA
GAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADL
YDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVL
LGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRM
AKMMDAMIGK
Ligand information
Ligand IDHH2
InChIInChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)
InChIKeyAMDUVUKDRBIVAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCc1nc2C(=O)NC(=Nc2nc1)N
CACTVS 3.341NC1=Nc2ncc(CO[P](O)(=O)O[P](O)(O)=O)nc2C(=O)N1
CACTVS 3.341NC1=Nc2ncc(CO[P@@](O)(=O)O[P](O)(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)CO[P@](=O)(O)OP(=O)(O)O
FormulaC7 H9 N5 O8 P2
Name6-HYDROXYMETHYLPTERIN-DIPHOSPHATE;
[PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
ChEMBL
DrugBankDB04047
ZINCZINC000012504112
PDB chain1tww Chain B Residue 282 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tww Crystal Structure of 7,8-Dihydropteroate Synthase from Bacillus anthracis; Mechanism and Novel Inhibitor Design.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D101 N120 I122 M145 D184 F189 G216 K220 R254 H256
Binding residue
(residue number reindexed from 1)		D87 N106 I108 M131 D170 F175 G202 K206 R240 H242
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D48 K206 R240
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:1tww, PDBe:1tww, PDBj:1tww
PDBsum1tww
PubMed15341734
UniProtQ81VW8

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