Structure of PDB 2mlm Chain A Binding Site BS01

Receptor Information
>2mlm Chain A (length=148) Species: 1323661 (Staphylococcus aureus CA-347) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQAKPQIPKDKSKVAGYIEIPDADIKEPVYPGPATPEQLNRGVSFAEENE
SLDDQNISIAGHTFIDRPNYQFTNLKAAKKGSMVYFKVGNETRKYKMTSI
RDVKPTDVEVLDEQKGKDKQLTLITCDDYNEKTGVWEKRKIFVATEVK
Ligand information
Ligand ID2W7
InChIInChI=1S/C19H24N2O2S/c22-17(11-20-18(23)15-3-1-2-4-16(15)24)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,24H,5-11H2,(H,20,23)(H,21,22)/t12-,13+,14-,19-
InChIKeyXDQOSIXIPHKGDJ-KRFSREQESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1ccccc1S)NCC(=O)NC24CC3CC(CC(C2)C3)C4
CACTVS 3.370Sc1ccccc1C(=O)NCC(=O)NC23CC4CC(CC(C4)C2)C3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)NCC(=O)NC23CC4CC(C2)CC(C4)C3)S
FormulaC19 H24 N2 O2 S
NameN-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide
ChEMBL
DrugBank
ZINC
PDB chain2mlm 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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PDB2mlm Discovery and structure-activity relationship studies of irreversible benzisothiazolinone-based inhibitors against Staphylococcus aureus sortase A transpeptidase.
ResolutionN/A
Binding residue
(original residue number in PDB)		V108 E113 I124 C126 W136 R139
Binding residue
(residue number reindexed from 1)		V108 E113 I124 C126 W136 R139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.21,IC50=6.11uM
External links