Structure of PDB 3h23 Chain A Binding Site BS01

Receptor Information
>3h23 Chain A (length=274) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKE
MRDEGAHIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISID
TYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNM
NYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMR
NLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCE
FVRVHDVKEMSRMAKMMDAMIGKG
Ligand information
Ligand IDB54
InChIInChI=1S/C14H15N5O5/c15-14-17-11(10(19-23)12(20)18-14)16-6-1-7-24-9-4-2-8(3-5-9)13(21)22/h2-5H,1,6-7H2,(H,21,22)(H4,15,16,17,18,20)
InChIKeyDEMFGJNJURCTNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)OCCCNC2=C(C(=O)NC(=N2)N)N=O
CACTVS 3.341NC1=NC(=C(N=O)C(=O)N1)NCCCOc2ccc(cc2)C(O)=O
ACDLabs 10.04O=C1C(N=O)=C(N=C(N)N1)NCCCOc2ccc(C(=O)O)cc2
FormulaC14 H15 N5 O5
Name4-{3-[(2-amino-5-nitroso-6-oxo-1,6-dihydropyrimidin-4-yl)amino]propoxy}benzoic acid
ChEMBLCHEMBL161604
DrugBank
ZINCZINC000027738522
PDB chain3h23 Chain A Residue 511 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h23 Structural studies of pterin-based inhibitors of dihydropteroate synthase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T67 P69 D101 N120 I122 M145 D184 G216 K220 R254 H256
Binding residue
(residue number reindexed from 1)		T66 P68 D100 N119 I121 M144 D183 G215 K219 R253 H255
Annotation score1
Binding affinityMOAD: ic50=19.3uM
PDBbind-CN: -logKd/Ki=4.71,IC50=19.3uM
BindingDB: IC50=19300nM
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D53 K219 R253
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:3h23, PDBe:3h23, PDBj:3h23
PDBsum3h23
PubMed19899766
UniProtQ81VW8

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