Structure of PDB 3h26 Chain B Binding Site BS01

Receptor Information
>3h26 Chain B (length=270) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSSGLVPMKWDYDLRCGEYTLNLNEKTLIMGILNVTPDGGSYNEVDAAV
RHAKEMRDEGAHIIDIGGEVSVEEEIKRVVPMIQAVSKEVKLPISIDTYK
AEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYR
NLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLE
QLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVR
VHDVKEMSRMAKMMDAMIGK
Ligand information
Ligand IDB56
InChIInChI=1S/C8H9N5O3/c1-13-2-3(7(15)16)10-4-5(13)11-8(9)12-6(4)14/h2H2,1H3,(H,15,16)(H3,9,11,12,14)
InChIKeyLLLLJZKILITAII-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NC(=NC=2N(CC(=NC1=2)C(=O)O)C)N
OpenEye OEToolkits 1.5.0CN1CC(=NC2=C1N=C(NC2=O)N)C(=O)O
CACTVS 3.341CN1CC(=NC2=C1N=C(N)NC2=O)C(O)=O
FormulaC8 H9 N5 O3
Name2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxylic acid
ChEMBLCHEMBL577547
DrugBank
ZINCZINC000005502659
PDB chain3h26 Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h26 Structural studies of pterin-based inhibitors of dihydropteroate synthase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D101 N120 I122 M145 D184 F189 G216 K220 R254
Binding residue
(residue number reindexed from 1)		D97 N116 I118 M141 D180 F185 G212 K216 R250
Annotation score1
Binding affinityMOAD: ic50=32.4uM
BindingDB: Kd=5260nM,IC50=32400nM
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V36 D58 K216 R250
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:3h26, PDBe:3h26, PDBj:3h26
PDBsum3h26
PubMed19899766
UniProtQ81VW8

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