Structure of PDB 1rsi Chain A Binding Site BS01

Receptor Information
>1rsi 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 ID977
InChIInChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)
InChIKeyCIUUIPMOFZIWIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(O)c(Br)c(n1)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c(nc(n2)N)O)Br
ACDLabs 10.04Brc2c(O)nc(nc2c1ccccc1)N
FormulaC10 H8 Br N3 O
Name2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL
ChEMBLCHEMBL37387
DrugBankDB04168
ZINCZINC000016051409
PDB chain1rsi 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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PDB1rsi Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A18 L72 L73 E74
Binding residue
(residue number reindexed from 1)		A18 L72 L73 E74
Annotation score1
Binding affinityMOAD: ic50=38uM
PDBbind-CN: -logKd/Ki=4.42,IC50=38uM
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:1rsi, PDBe:1rsi, PDBj:1rsi
PDBsum1rsi
PubMed15027862
UniProtP56740|FOLB_STAAU Dihydroneopterin aldolase (Gene Name=folB)

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