Structure of PDB 1rri Chain A Binding Site BS01

Receptor Information
>1rri Chain A (length=121) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQDTIFLKGMRFYGYHGALSAENEIGQIFKVDVTLKVDLSEAGRTDNVID
TVHYGEVFEEVKSIMEGKAVNLLEHLAERIANRINSQYNRVMETKVRITK
ENPPIPGHYDGVGIEIVRENK
Ligand information
Ligand IDA45
InChIInChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)
InChIKeyKNLLRZNGRRRPEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O
ACDLabs 10.04O=C(O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N
OpenEye OEToolkits 1.5.0c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O
FormulaC11 H8 N6 O3
Name3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
ChEMBLCHEMBL265758
DrugBankDB01906
ZINCZINC000006535065
PDB chain1rri Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rri Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y13 G14 Y15 H16 M65 E66 G67 A69
Binding residue
(residue number reindexed from 1)		Y13 G14 Y15 H16 M65 E66 G67 A69
Annotation score1
Binding affinityMOAD: ic50=1.5uM
PDBbind-CN: -logKd/Ki=5.82,IC50=1.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) E22 K100
Catalytic site (residue number reindexed from 1) E22 K100
Enzyme Commision number 4.1.2.25: dihydroneopterin aldolase.
5.1.99.8: 7,8-dihydroneopterin epimerase.
Gene Ontology
Molecular Function
GO:0004150 dihydroneopterin aldolase activity
GO:0016829 lyase activity
GO:0016853 isomerase activity
Biological Process
GO:0006760 folic acid-containing compound metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rri, PDBe:1rri, PDBj:1rri
PDBsum1rri
PubMed15027862
UniProtP56740|FOLB_STAAU Dihydroneopterin aldolase (Gene Name=folB)

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