Structure of PDB 1rrw Chain A Binding Site BS01

Receptor Information
>1rrw 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 ID9MG
InChIInChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)
InChIKeyUUWJNBOCAPUTBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cnc2c1nc(nc2O)N
CACTVS 3.341Cn1cnc2c(O)nc(N)nc12
ACDLabs 10.04n2c1c(ncn1C)c(nc2N)O
FormulaC6 H7 N5 O
Name9-METHYLGUANINE
ChEMBLCHEMBL1230674
DrugBankDB02489
ZINCZINC000000039178
PDB chain1rrw 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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PDB1rrw Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		L72 L73 E74
Binding residue
(residue number reindexed from 1)		L72 L73 E74
Annotation score1
Binding affinityMOAD: ic50=28uM
PDBbind-CN: -logKd/Ki=4.55,IC50=28uM
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:1rrw, PDBe:1rrw, PDBj:1rrw
PDBsum1rrw
PubMed15027862
UniProtP56740|FOLB_STAAU Dihydroneopterin aldolase (Gene Name=folB)

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