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BMRB: 19826

2MLM

Solution structure of sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor

Authors

Jaudzems, K., Zhulenkovs, D., Leonchiks, A.

Assembly

sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor

Entity

1. sortase A (polymer, Thiol state: all other bound), 148 monomers, 16799.85 Da Detail

MQAKPQIPKD KSKVAGYIEI PDADIKEPVY PGPATPEQLN RGVSFAEENE SLDDQNISIA GHTFIDRPNY QFTNLKAAKK GSMVYFKVGN ETRKYKMTSI RDVKPTDVEV LDEQKGKDKQ LTLITCDDYN EKTGVWEKRK IFVATEVK

2. sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor, entity 2W7 (non-polymer), 344.471 Da

Total weight

17144.32 Da

Max. entity weight

16799.85 Da

Entity Connection

covalent 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	covalent	sing	1:CYS126:SG	2:2W71:S2

Source organism

Staphylococcus aureus

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.3 %, Completeness: 94.6 %, Completeness (bb): 96.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.6 % (1672 of 1768)	92.7 % (864 of 932)	96.8 % (660 of 682)	96.1 % (148 of 154)
Backbone	96.4 % (839 of 870)	96.6 % (285 of 295)	96.3 % (420 of 436)	96.4 % (134 of 139)
Sidechain	93.5 % (971 of 1038)	90.9 % (579 of 637)	97.9 % (378 of 386)	93.3 % (14 of 15)
Aromatic	90.4 % (103 of 114)	84.2 % (48 of 57)	96.4 % (54 of 56)	100.0 % (1 of 1)
Methyl	100.0 % (146 of 146)	100.0 % (73 of 73)	100.0 % (73 of 73)

1. sortase A

MQAKPQIPKD KSKVAGYIEI PDADIKEPVY PGPATPEQLN RGVSFAEENE SLDDQNISIA GHTFIDRPNY QFTNLKAAKK GSMVYFKVGN ETRKYKMTSI RDVKPTDVEV LDEQKGKDKQ LTLITCDDYN EKTGVWEKRK IFVATEVK

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 6.0 (±0.2)

#	Name	Isotope labeling	Concentration
1	sortase A	[U-100% 13C; U-100% 15N]	1.6 (±0.2) mM
2	N-(adamantan-1-yl)-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-acetamide	natural abundance	2.4 (±0.2) mM
3	D2O	[U-100% 2H]	5.0 (±0.5) %
4	DMSO	[U-100% 2H]	2.4 (±0.2) %
5	sodium acetate	[U-100% 2H]	20 (±2.0) mM
6	sodium chloride	natural abundance	50 (±5.0) mM
7	calcium chloride	natural abundance	10 (±2.0) mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.77 ppm	internal	indirect	0.2514495
¹H	water	protons	4.77 ppm	internal	direct	1.0
¹⁵N	water	protons	4.77 ppm	internal	indirect	0.1013291

Referencing offset: 0.04 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.77 ppm	internal	indirect	0.2514495
¹H	water	protons	4.77 ppm	internal	direct	1.0
¹⁵N	water	protons	4.77 ppm	internal	indirect	0.1013291

Referencing offset: 0.04 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.77 ppm	internal	indirect	0.2514495
¹H	water	protons	4.77 ppm	internal	direct	1.0
¹⁵N	water	protons	4.77 ppm	internal	indirect	0.1013291

Referencing offset: -0.08 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.77 ppm	internal	indirect	0.2514495
¹H	water	protons	4.77 ppm	internal	direct	1.0
¹⁵N	water	protons	4.77 ppm	internal	indirect	0.1013291

Referencing offset: 0.42 ppm, Outliers: 5 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2MLM, Strand ID: A Detail

Release date

2014-11-16

Citation

Discovery and structure-activity relationship studies of irreversible benzisothiazolinone-based inhibitors against Staphylococcus aureus sortase A transpeptidase
Jaudzems, K., Zhulenkovs, D., Leonchiks, A.
Bioorg. Med. Chem. (2014), 22, 5988-6003, PubMed 25282649 , DOI 10.1016/j.bmc.2014.09.011 , Abstract