Structure of PDB 3h24 Chain B Binding Site BS01

Receptor Information
>3h24 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]
KWDYDLRCGEYTLNLNEKTLIMGILNVDGGSYNEVDAAVRHAKEMRDEGA
HIIDIGGESVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEA
GAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADL
YDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVL
LGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRM
AKMMDAMIGK
Ligand information
Ligand IDB55
InChIInChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
InChIKeyJHEKNTQSGTVPAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c12c([nH]c(n1)S)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2[nH]c(S)nc2C(=O)N1
ACDLabs 10.04O=C1c2nc(S)nc2N=C(N1)N
FormulaC5 H5 N5 O S
Name2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one;
2-amino-8-mercapto-1H-purin-6(9H)-one
ChEMBLCHEMBL178006
DrugBank
ZINCZINC000006661769
PDB chain3h24 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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PDB3h24 Structural studies of pterin-based inhibitors of dihydropteroate synthase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N120 I122 M145 D184 F189 G216 K220 R254
Binding residue
(residue number reindexed from 1)		N106 I108 M131 D170 F175 G202 K206 R240
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D47 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:3h24, PDBe:3h24, PDBj:3h24
PDBsum3h24
PubMed19899766
UniProtQ81VW8

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