Structure of PDB 1rry Chain A Binding Site BS01

Receptor Information
>1rry 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 ID204
InChIInChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)
InChIKeyHRRHGLKNOJHIGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)c1cnc(nc1O)N
CACTVS 3.341CCOC(=O)c1cnc(N)nc1O
ACDLabs 10.04O=C(OCC)c1cnc(nc1O)N
FormulaC7 H9 N3 O3
Name2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER
ChEMBL
DrugBankDB06906
ZINCZINC000008078165
PDB chain1rry 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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PDB1rry Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A18 E22 L72 L73 E74
Binding residue
(residue number reindexed from 1)		A18 E22 L72 L73 E74
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.10,IC50=80uM
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:1rry, PDBe:1rry, PDBj:1rry
PDBsum1rry
PubMed15027862
UniProtP56740|FOLB_STAAU Dihydroneopterin aldolase (Gene Name=folB)

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