Structure of PDB 3h2o Chain A Binding Site BS01

Receptor Information
>3h2o Chain A (length=264) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKE
MRDEGAHIIDIGKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQ
AIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADM
IADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLG
YPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKE
MSRMAKMMDAMIGK
Ligand information
Ligand IDB63
InChIInChI=1S/C15H16N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,17H,5-7H2,(H,23,24)(H4,16,18,20,21,22)
InChIKeyKCMJLKPNBXLNNJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC2=C(N=C(CCNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
ACDLabs 10.04O=C(O)c1ccc(cc1)NCCC2=NC=3C(=O)NC(=NC=3NC2)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)NCCC2=NC3=C(NC2)N=C(NC3=O)N
FormulaC15 H16 N6 O3
Name4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid
ChEMBLCHEMBL566065
DrugBank
ZINCZINC000004823107
PDB chain3h2o Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h2o Structural studies of pterin-based inhibitors of dihydropteroate synthase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N120 I122 M145 D184 G188 G216 K220 S221 R254
Binding residue
(residue number reindexed from 1)		N110 I112 M135 D174 G178 G206 K210 S211 R244
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=4.59,IC50=25.9uM
BindingDB: IC50=25900nM
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D53 K210 R244
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:3h2o, PDBe:3h2o, PDBj:3h2o
PDBsum3h2o
PubMed19899766
UniProtQ81VW8

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