Structure of PDB 3h2e Chain B Binding Site BS01

Receptor Information
>3h2e 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]
KWDYDLRCGEYTLNLNEKTLIMGILNVTSDGGSYNEVDAAVRHAKEMRDE
GAHIIDIGGVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEA
GAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADL
YDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVL
LGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRM
AKMMDAMIGK
Ligand information
Ligand IDB59
InChIInChI=1S/C9H8N4O4/c1-12-6-5(8(16)13(2)9(12)17)10-4(3-14)7(15)11-6/h3H,1-2H3,(H,11,15)
InChIKeyLVJCGSZYPTZSMO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1C2=C(C(=O)N(C1=O)C)N=C(C(=O)N2)C=O
CACTVS 3.341CN1C(=O)N(C)C2=C(N=C(C=O)C(=O)N2)C1=O
ACDLabs 10.04O=C1N(C(=O)N(C=2NC(=O)C(=NC1=2)C=O)C)C
FormulaC9 H8 N4 O4
Name1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde
ChEMBLCHEMBL567562
DrugBank
ZINCZINC000100713968
PDB chain3h2e Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h2e Structural studies of pterin-based inhibitors of dihydropteroate synthase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H137 Y138
Binding residue
(residue number reindexed from 1)		H123 Y124
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D49 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:3h2e, PDBe:3h2e, PDBj:3h2e
PDBsum3h2e
PubMed19899766
UniProtQ81VW8

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