Structure of PDB 3h22 Chain A Binding Site BS01

Receptor Information
>3h22 Chain A (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]
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFGGSYNEVDAAVRHAKEMR
DEGAHIIDIGGSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIE
AGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIAD
LYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPV
LLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSR
MAKMMDAMIGK
Ligand information
Ligand IDB53
InChIInChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
InChIKeyHVMRLFSFHWCUCG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1C(N=O)=C(N=C(N)N1)N
CACTVS 3.341NC1=NC(=C(N=O)C(=O)N1)N
OpenEye OEToolkits 1.5.0C1(=C(N=C(NC1=O)N)N)N=O
FormulaC4 H5 N5 O2
Name2,6-diamino-5-nitrosopyrimidin-4(3H)-one
ChEMBLCHEMBL291324
DrugBank
ZINCZINC000018038301
PDB chain3h22 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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PDB3h22 Structural studies of pterin-based inhibitors of dihydropteroate synthase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D101 N120 I122 M145 D184 F189 G216 K220 R254
Binding residue
(residue number reindexed from 1)		D88 N107 I109 M132 D171 F176 G203 K207 R241
Annotation score1
Binding affinityMOAD: ic50=8uM
PDBbind-CN: -logKd/Ki=5.10,IC50=8uM
BindingDB: IC50=8000nM
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D51 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:3h22, PDBe:3h22, PDBj:3h22
PDBsum3h22
PubMed19899766
UniProtQ81VW8

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