Structure of PDB 6clv Chain A Binding Site BS01

Receptor Information
>6clv Chain A (length=256) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKTKIMGILNVTPDSLSNVESAVTRVKAMMDEGADIIDVGGVSTRPGHEM
ITVEEELNRVLPVVEAIVGFDVKISVDTFRSEVAEACLKLGVDIINDQWA
GLYDHRMFQVVAKYDAEIVLMHNGNGNRDEPVVEEMLTSLLAQAHQAKIA
GIPSNKIWLDPGIGFAKTRNEEAEVMARLDELVATEYPVLLATSRKRFTK
KMMGYDTTPVERDEVTAATTAYGIMKGVRAVRVHNVELNAKLAKGIDFLK
ENENAR
Ligand information
Ligand ID6MB
InChIInChI=1S/C18H18N8O4S/c1-9-10(2)25-30-17(9)26-31(28,29)13-5-3-11(4-6-13)20-7-12-8-21-15-14(22-12)16(27)24-18(19)23-15/h3-6,8,20,26H,7H2,1-2H3,(H3,19,21,23,24,27)
InChIKeyJJZFSJXETRBCPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1noc(N[S](=O)(=O)c2ccc(NCc3cnc4N=C(N)NC(=O)c4n3)cc2)c1C
ACDLabs 12.01c12nc(cnc1N=C(NC2=O)N)CNc3ccc(cc3)S(Nc4onc(c4C)C)(=O)=O
OpenEye OEToolkits 2.0.4Cc1c(noc1NS(=O)(=O)c2ccc(cc2)NCc3cnc4c(n3)C(=O)NC(=N4)N)C
FormulaC18 H18 N8 O4 S
Name4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide
ChEMBLCHEMBL3828532
DrugBank
ZINCZINC000584904730
PDB chain6clv Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6clv The Structural and Functional Basis for Recurring Sulfa Drug Resistance Mutations inStaphylococcus aureusDihydropteroate Synthase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R52 D84 N103 M128 D167 F172 A199 K203 R204 R239
Binding residue
(residue number reindexed from 1)		R45 D77 N96 M121 D160 F165 A192 K196 R197 R232
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.88,Kd=13.3uM
Enzymatic activity
Enzyme Commision number 2.5.1.15: dihydropteroate synthase.
Gene Ontology
Molecular Function
GO:0004156 dihydropteroate synthase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0042558 pteridine-containing compound metabolic process
GO:0044237 cellular metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6clv, PDBe:6clv, PDBj:6clv
PDBsum6clv
PubMed30065703
UniProtO05701|DHPS_STAAU Dihydropteroate synthase (Gene Name=folP)

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