Structure of PDB 6r1v Chain A Binding Site BS01

Receptor Information
>6r1v Chain A (length=148) Species: 93061 (Staphylococcus aureus subsp. aureus NCTC 8325) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQAKPQIPKDKSKVAGYIEIPDADIKEPVYPGPATPEQLNRGVSFAEENE
SLDDQNISIAGHTFIDRPNYQFTNLKAAKKGSMVYFKVGNETRKYKMTSI
RDVKPTDVEVLDEQKGKDKQLTLITCDDYNEKTGVWEKRKIFVATEVK
Ligand information
Ligand IDJPT
InChIInChI=1S/C11H10O4S/c12-5-8-4-9(13)11(14)10(15-8)3-7-1-2-16-6-7/h1-2,4,6,12,14H,3,5H2
InChIKeyULVBQNJLQXBOPK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCC1=CC(=O)C(=C(Cc2cscc2)O1)O
OpenEye OEToolkits 2.0.7c1cscc1CC2=C(C(=O)C=C(O2)CO)O
FormulaC11 H10 O4 S
Name6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one
ChEMBL
DrugBank
ZINC
PDB chain6r1v Chain A Residue 201 [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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PDB6r1v Targeting Bacterial Sortase A with Covalent Inhibitors: 27 New Starting Points for Structure-Based Hit-to-Lead Optimization.
ResolutionN/A
Binding residue
(original residue number in PDB)		A60 I124 C126 W136 R139
Binding residue
(residue number reindexed from 1)		A60 I124 C126 W136 R139
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.22.70: sortase A.
External links
PDB RCSB:6r1v, PDBe:6r1v, PDBj:6r1v
PDBsum6r1v
PubMed31724850
UniProtQ2FV99|SRTA_STAA8 Sortase A (Gene Name=srtA)

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