Structure of PDB 3h2c Chain A Binding Site BS01

Receptor Information
>3h2c Chain A (length=257) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNGSYNEVDAAVRHAKEMRDEGAHII
DIGESTRSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAH
IINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDS
IKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGT
SRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKM
MDAMIGK
Ligand information
Ligand IDB58
InChIInChI=1S/C5H6N6/c6-4-2-3(9-1-8-2)5(7)11-10-4/h1H,(H2,6,10)(H2,7,11)(H,8,9)
InChIKeyUMLCZSAOYUCVKU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1nc(c2ncnc2c1N)N
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(nnc2N)N
CACTVS 3.341Nc1nnc(N)c2nc[nH]c12
FormulaC5 H6 N6
Name1H-imidazo[4,5-d]pyridazine-4,7-diamine
ChEMBLCHEMBL566922
DrugBank
ZINCZINC000006057084
PDB chain3h2c 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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PDB3h2c Structural studies of pterin-based inhibitors of dihydropteroate synthase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D101 N120 I122 D184 G216 K220 R254
Binding residue
(residue number reindexed from 1)		D84 N103 I105 D167 G199 K203 R237
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.30,IC50=500uM
BindingDB: IC50=>500000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D54 K220 R254
Catalytic site (residue number reindexed from 1) D44 K203 R237
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:3h2c, PDBe:3h2c, PDBj:3h2c
PDBsum3h2c
PubMed19899766
UniProtQ81VW8

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