Structure of PDB 3li2 Chain A Binding Site BS01

Receptor Information
>3li2 Chain A (length=288) Species: 426430 (Staphylococcus aureus subsp. aureus str. Newman) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASTISVKDENGTVKVPKDAKRIVVLEYSFADALAALDVKPVGIADDGKKK
RIIKPVREKIGDYTSVGTRKQPNLEEISKLKPDLIIADSSRHKGINKELN
KIAPTLSLKSFDGDYKQNINSFKTIAKALNKEKEGEKRLAEHDKLINKYK
DEIKFDRNQKVLPAVVAKAGLLAHPNYSYVGQFLNELGFKNALSDDVTKG
LSKYLKGPYLQLDTEHLADLNPERMIIMTDHAKKDSAEFKKLQEDATWKK
LNAVKNNRVDIVDRDVWARSRGLISSEEMAKELVELSK
Ligand information
Ligand IDSF8
InChIInChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/t8-,16+,17-/m1/s1
InChIKeyVJSIXUQLTJCRCS-DFQXCPINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CC(C(=O)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)CNC(=O)CC(CC(=O)O)(C(=O)O)O
CACTVS 3.352OC(=O)C[C@@](O)(CC(=O)NCCC[C@@H](NC(=O)C[C@@](O)(CC(O)=O)C(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0C(C[C@H](C(=O)O)NC(=O)C[C@@](CC(=O)O)(C(=O)O)O)CNC(=O)C[C@](CC(=O)O)(C(=O)O)O
CACTVS 3.352OC(=O)C[C](O)(CC(=O)NCCC[CH](NC(=O)C[C](O)(CC(O)=O)C(O)=O)C(O)=O)C(O)=O
FormulaC17 H24 N2 O14
Name(2R)-2-(2-{[(1R)-1-carboxy-4-{[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]amino}butyl]amino}-2-oxoethyl)-2-hydroxybutanedioic acid;
Staphyloferrin A
ChEMBL
DrugBank
ZINCZINC000014714803
PDB chain3li2 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3li2 The Staphylococcus aureus siderophore receptor HtsA undergoes localized conformational changes to enclose staphyloferrin A in an arginine-rich binding pocket.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R104 R126 V200 A202 K203 H209 Y239 Y244 R299 R304 R306
Binding residue
(residue number reindexed from 1)		R69 R91 V165 A167 K168 H174 Y204 Y209 R264 R269 R271
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,Kd~1nM
Enzymatic activity
Enzyme Commision number ?
External links