Structure of PDB 1rs2 Chain A Binding Site BS01

Receptor Information
>1rs2 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 ID209
InChIInChI=1S/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)
InChIKeyZZESAIGPDOBLKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2c1nc(nc1N(C(=O)N2C)C)N
CACTVS 3.341CN1C(=O)N(C)c2[nH]c(N)nc2C1=O
OpenEye OEToolkits 1.5.0CN1c2c(nc([nH]2)N)C(=O)N(C1=O)C
FormulaC7 H9 N5 O2
Name8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE
ChEMBLCHEMBL298737
DrugBankDB01778
ZINCZINC000018250788
PDB chain1rs2 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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PDB1rs2 Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		N71 L72 E74
Binding residue
(residue number reindexed from 1)		N71 L72 E74
Annotation score1
Binding affinityMOAD: ic50=50uM
PDBbind-CN: -logKd/Ki=4.30,IC50=50uM
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:1rs2, PDBe:1rs2, PDBj:1rs2
PDBsum1rs2
PubMed15027862
UniProtP56740|FOLB_STAAU Dihydroneopterin aldolase (Gene Name=folB)

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