BMRBj - BMREntryMaster

Found 1 Document (0.257 seconds)

BMRB: 50938

Natural Teixobactin - Lipid II complex

Authors

Shukla, R., Weingarth, M.H.

Assembly

4 Teixobactin : 4 Lipid II

Entity

1. Teixobactin (polymer, Thiol state: not present), 11 monomers, 1615.669 Da Detail

XISXXISXAX I

2. Lipid II (polymer, Thiol state: not present), 7 monomers, 1554.390 Da Detail

AXKAXXX

Total weight

3170.059 Da

Max. entity weight

1615.669 Da

Source organism

Eleftheria terrae , Staphylococcus simulans

Exptl. method

solid-state NMR

Data set

assigned_chemical_shifts

Chemical Shifts 1

¹H: 11, ¹³C: 56, ¹⁵N: 11 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val
1	1	1	DPH	H	H	8.8
2	1	1	DPH	C	C	170.5
3	1	1	DPH	CA	C	64.7
4	1	1	DPH	CB	C	38.6
5	1	1	DPH	CG	C	139.1
6	1	1	DPH	CD	C	132.0
7	1	1	DPH	CE	C	132.0
8	1	1	DPH	CZ	C	132.0
9	1	1	DPH	CN	C	34.1
10	1	1	DPH	N	N	40.7
11	1	2	ILE	H	H	8.9
12	1	2	ILE	C	C	174.1
13	1	2	ILE	CA	C	59.6
14	1	2	ILE	CB	C	43.3
15	1	2	ILE	CG1	C	26.4
16	1	2	ILE	CG2	C	18.4
17	1	2	ILE	CD1	C	15.4
18	1	2	ILE	N	N	128.9
19	1	3	SER	H	H	9.6
20	1	3	SER	C	C	173.2
21	1	3	SER	CA	C	57
22	1	3	SER	CB	C	67.1
23	1	3	SER	N	N	119.7
24	1	4	DGN	H	H	9.0
25	1	4	DGN	C	C	175.1
26	1	4	DGN	CA	C	55.7
27	1	4	DGN	CB	C	32.8
28	1	4	DGN	CG	C	34.1
29	1	4	DGN	CD	C	181.3
30	1	4	DGN	N	N	121.0
31	1	5	28J	H	H	8.5
32	1	5	28J	C	C	175.8
33	1	5	28J	CA	C	58.0
34	1	5	28J	CB	C	44.8
35	1	5	28J	CG1	C	30.7
36	1	5	28J	CG2	C	17.5
37	1	5	28J	CD1	C	15.9
38	1	5	28J	N	N	112.6
39	1	6	ILE	H	H	8.6
40	1	6	ILE	C	C	177.2
41	1	6	ILE	CA	C	56.8
42	1	6	ILE	CB	C	38.9
43	1	6	ILE	CG1	C	27.7
44	1	6	ILE	CG2	C	19.1
45	1	6	ILE	CD1	C	12.1
46	1	6	ILE	N	N	120.7
47	1	7	SER	H	H	11.2
48	1	7	SER	C	C	178.2
49	1	7	SER	CA	C	61.3
50	1	7	SER	CB	C	65.4
51	1	7	SER	N	N	126.2
52	1	8	DTC	H	H	8.7
53	1	8	DTC	C	C	173.3
54	1	8	DTC	CA	C	58.8
55	1	8	DTC	CB	C	72.6
56	1	8	DTC	CG2	C	18.7
57	1	8	DTC	N	N	110.8
58	1	9	ALA	H	H	9.0
59	1	9	ALA	C	C	179.6
60	1	9	ALA	CA	C	56.4
61	1	9	ALA	CB	C	19.5
62	1	9	ALA	N	N	127.8
63	1	10	ENN	H	H	9.6
64	1	10	ENN	C	C	175.6
65	1	10	ENN	CA	C	54.9
66	1	10	ENN	CB	C	40.5
67	1	10	ENN	CG	C	55.0
68	1	10	ENN	CD	C	51.7
69	1	10	ENN	CZ	C	163.0
70	1	10	ENN	N	N	110.9
71	1	11	ILE	H	H	8.7
72	1	11	ILE	C	C	173.0
73	1	11	ILE	CA	C	61.3
74	1	11	ILE	CB	C	39.4
75	1	11	ILE	CG1	C	28.2
76	1	11	ILE	CG2	C	18.1
77	1	11	ILE	CD1	C	15.6
78	1	11	ILE	N	N	117.7

Chemical Shifts 2

¹³C: 35 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val
79	2	1	ALA	C	C	176.9
80	2	1	ALA	CA	C	52.7
81	2	1	ALA	CB	C	19.7
82	2	2	DGL	C	C	179.1
83	2	2	DGL	CA	C	31.5
84	2	2	DGL	CB	C	30.5
85	2	2	DGL	CG	C	57.4
86	2	2	DGL	CD	C	181.1
87	2	3	LYS	C	C	176.8
88	2	3	LYS	CA	C	57.1
89	2	3	LYS	CB	C	34.1
90	2	3	LYS	CG	C	25.6
91	2	3	LYS	CD	C	30.7
92	2	3	LYS	CE	C	42.5
93	2	4	ALA	CA	C	54.2
94	2	4	ALA	CB	C	20.7
95	2	6	MUB	C1	C	98.9
96	2	6	MUB	C2	C	57.2
97	2	6	MUB	C3	C	81.7
98	2	6	MUB	C4	C	74.4
99	2	6	MUB	C5	C	77.6
100	2	6	MUB	C6	C	62.5
101	2	6	MUB	C7	C	177.0
102	2	6	MUB	C8	C	25.9
103	2	6	MUB	C9	C	81.3
104	2	6	MUB	C10	C	179.1
105	2	6	MUB	C11	C	22.1
106	2	7	NAG	C1	C	102.6
107	2	7	NAG	C2	C	59.5
108	2	7	NAG	C3	C	79.6
109	2	7	NAG	C4	C	73.8
110	2	7	NAG	C5	C	77.2
111	2	7	NAG	C6	C	64.5
112	2	7	NAG	C7	C	177.1
113	2	7	NAG	C8	C	26.0

Release date

2021-05-11

Citation

Teixobactin kills bacteria by a two-pronged attack on the cell envelope
MacGillavry, H.D., Peoples, A.J., Spoering, A.L., Ling, L.L., Hughes, D.E., Roos, W.H., Breukink, E., Lewis, K., Weingarth, M., Shukla, R., Lavore, F., Maity, S., Derks, M., Jones, C.R., Vermeulen, B., Melcrova, A., Morris, M.A., Becker, L.M., Wang, X., Kumar, R., Medeiros-Silva, J., van Beekveld, R., Bonvin, A., Lorent, J.H., Lelli, M., Nowick, J.S.
Nature (2022), 608, 390-396, PubMed 35922513 , DOI 10.1038/s41586-022-05019-y , Abstract

Experiments performed 1 experiments Detail

#	Name	Isotope labeling
1	Teixobactin	[U-13C; U-15N]
2	Lipid II	[U-13C; U-15N]
3	DOPC	natural abundance

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50938_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
2	2	DGL	D-GLUTAMIC ACID	Assigned chemical shifts
2	5	X	2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE	None
2	6	MUB	N-acetyl-alpha-muramic acid	Assigned chemical shifts
2	7	NAG	2-acetamido-2-deoxy-beta-D-glucopyranose	Assigned chemical shifts
1	1	DPH	DEAMINO-METHYL-PHENYLALANINE	Assigned chemical shifts
1	4	DGN	D-GLUTAMINE	Assigned chemical shifts
1	5	28J	D-alloisoleucine	Assigned chemical shifts
1	8	DTC	BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE]	Assigned chemical shifts
1	10	ENN	~{N}-butyl-2,4-bis(chloranyl)-5-sulfamoyl-benzamide	Assigned chemical shifts

Content subtype: bmr50938_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	78	100.0 (chain: 1, length: 11)
2	Assigned chemical shifts	assigned_chemical_shifts_2	Warning	35	85.7 (chain: 2, length: 7)
1	Chemical shift references	chem_shift_reference_1	OK	3	No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 11, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 11
  - ¹³C chemical shifts: 56
  - ¹⁵N chemical shifts: 11
- Completeness of assignments
  - Entity_assemble_ID: 1
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1
Saveframe: assigned_chemical_shifts_2
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 2, Chain length: 7, Sequence coverage: 85.7%
- Total number of assignments
  - ¹³C chemical shifts: 35
- Completeness of assignments
  - Entity_assemble_ID: 2
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 2

Comp_index_ID	Comp_ID
1	DPH
4	DGN
5	28J
8	DTC
10	ENN

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	6	18.8
¹³C chemical shifts	27	27	100.0
¹⁵N chemical shifts	6	6	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	6	50.0
¹³C chemical shifts	12	12	100.0
¹⁵N chemical shifts	6	6	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	20	0	0.0
¹³C chemical shifts	15	15	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	7	0	0.0
¹³C chemical shifts	7	7	100.0

Comp_index_ID	Comp_ID
2	DGL
5	X
6	MUB

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	20	19	95.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	12	11	91.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	8	8	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	3	3	100.0

Keywords Lipid II, NMR, antibiotic, solid-statet NMR, teixobactin

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Found 1 Document (0.257 seconds)

BMRB: 50938

Experiments performed 1 experiments Detail

Instrument

Sample

Chemical shift validation 5 contents Detail