Structure of PDB 3h2a Chain B Binding Site BS01

Receptor Information
>3h2a Chain B (length=277) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHHHHHHSSGLVPRMKWDYDLRCGEYTLNLNEKTLIMGILNVTPGGSYNE
VDAAVRHAKEMRDEGAHIIDIGGESTVSVEEEIKRVVPMIQAVSKEVKLP
ISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHN
RDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNL
EAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIE
KGCEFVRVHDVKEMSRMAKMMDAMIGK
Ligand information
Ligand IDB57
InChIInChI=1S/C4H5N5O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
InChIKeyXNFGVBWYGFPSDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(=C(N=C(NC1=O)N)N)[N+](=O)[O-]
CACTVS 3.341NC1=NC(=C(C(=O)N1)[N+]([O-])=O)N
ACDLabs 10.04O=C1C([N+]([O-])=O)=C(N=C(N)N1)N
FormulaC4 H5 N5 O3
Name2,6-diamino-5-nitropyrimidin-4(3H)-one
ChEMBLCHEMBL571066
DrugBank
ZINCZINC000016989893
PDB chain3h2a 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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PDB3h2a 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)		D104 N123 I125 M148 D187 F192 G219 K223 R257
Annotation score1
Binding affinityMOAD: ic50=108.9uM
BindingDB: IC50=108900nM
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V42 D63 K223 R257
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:3h2a, PDBe:3h2a, PDBj:3h2a
PDBsum3h2a
PubMed19899766
UniProtQ81VW8

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