Structure of PDB 1rs4 Chain A Binding Site BS01

Receptor Information
>1rs4 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 ID45P
InChIInChI=1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)
InChIKeyJMQTXEWNXSPEKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)NCc4cc(cc(c4)Cl)Cl
CACTVS 3.341Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4cc(Cl)cc(Cl)c4
ACDLabs 10.04Clc1cc(cc(Cl)c1)CNC(=O)c2cc(ccc2)n3nc4nc(nc(O)c4n3)N
FormulaC18 H13 Cl2 N7 O2
Name3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE
ChEMBLCHEMBL44803
DrugBankDB03571
ZINCZINC000013559919
PDB chain1rs4 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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PDB1rs4 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)		L19 L73 E74 P104 I105
Binding residue
(residue number reindexed from 1)		L19 L73 E74 P104 I105
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.17,IC50=0.068uM
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:1rs4, PDBe:1rs4, PDBj:1rs4
PDBsum1rs4
PubMed15027862
UniProtP56740|FOLB_STAAU Dihydroneopterin aldolase (Gene Name=folB)

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