Structure of PDB 3h2f Chain A Binding Site BS01

Receptor Information
>3h2f Chain A (length=269) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAK
EMRDEGAHIIDIGGEFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKA
EVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRN
LMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQ
LNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRV
HDVKEMSRMAKMMDAMIGK
Ligand information
Ligand IDB60
InChIInChI=1S/C7H9N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2H,3H2,1H3,(H3,8,10,11,13)
InChIKeyNJYUAWHEKRBMQB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1CC=NC2=C1N=C(N)NC2=O
OpenEye OEToolkits 1.5.0CN1CC=NC2=C1N=C(NC2=O)N
ACDLabs 10.04O=C1C=2N=CCN(C=2N=C(N1)N)C
FormulaC7 H9 N5 O
Name2-amino-8-methyl-7,8-dihydropteridin-4(3H)-one
ChEMBLCHEMBL577755
DrugBank
ZINCZINC000017107472
PDB chain3h2f 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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PDB3h2f Structural studies of pterin-based inhibitors of dihydropteroate synthase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D101 N120 I122 M145 D184 F189 G216 K220 R254
Binding residue
(residue number reindexed from 1)		D96 N115 I117 M140 D179 F184 G211 K215 R249
Annotation score1
Binding affinityMOAD: ic50=86.7uM
PDBbind-CN: -logKd/Ki=4.06,IC50=86.7uM
BindingDB: IC50=86700nM
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V28 D54 K215 R249
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:3h2f, PDBe:3h2f, PDBj:3h2f
PDBsum3h2f
PubMed19899766
UniProtQ81VW8

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