Structure of PDB 3h2m Chain A Binding Site BS01

Receptor Information
>3h2m Chain A (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]
MKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAK
EMRDEGAHIIDIGGESFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYK
AEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYR
NLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLE
QLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVR
VHDVKEMSRMAKMMDAMIGK
Ligand information
Ligand IDB61
InChIInChI=1S/C11H17N5O2/c1-11(2,18)4-6-5-16(3)8-7(13-6)9(17)15-10(12)14-8/h18H,4-5H2,1-3H3,(H3,12,14,15,17)
InChIKeyWRSJTVSFGTWZBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1CC(=NC2=C1N=C(N)NC2=O)CC(C)(C)O
ACDLabs 10.04O=C1NC(=NC=2N(CC(=NC1=2)CC(O)(C)C)C)N
OpenEye OEToolkits 1.5.0CC(C)(CC1=NC2=C(N=C(NC2=O)N)N(C1)C)O
FormulaC11 H17 N5 O2
Name2-amino-6-(2-hydroxy-2-methylpropyl)-8-methyl-7,8-dihydropteridin-4(3H)-one
ChEMBLCHEMBL578135
DrugBank
ZINCZINC000045300674
PDB chain3h2m Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h2m Structural studies of pterin-based inhibitors of dihydropteroate synthase.
Resolution2.31 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=215uM
PDBbind-CN: -logKd/Ki=3.67,IC50=215uM
BindingDB: IC50=215000nM
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V28 D54 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:3h2m, PDBe:3h2m, PDBj:3h2m
PDBsum3h2m
PubMed19899766
UniProtQ81VW8

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