BMRBj - BMREntryMaster

Found 1 Document (0.535 seconds)

BMRB: 27929

8BTU

BlaC bound to avibactam

Authors

Elings, W., Ubbink, M.

Assembly

BlaC bound to avibactam

Entity

1. BlaC (polymer, Thiol state: unknown), 266 monomers, 28300.49 Da Detail

GDLADRFAEL ERRYDARLGV YVPATGTTAA IEYRADERFA FCSTFKAPLV AAVLHQNPLT HLDKLITYTS DDIRSISPVA QQHVQTGMTI GQLCDAAIRY SDGTAANLLL ADLGGPGGGT AAFTGYLRSL GDTVSRLDAE EPELNRDPPG DERDTTTPHA IALVLQQLVL GNALPPDKRA LLTDWMARNT TGAKRIRAGF PADWKVIDKT GTGDYGRAND IAVVWSPTGV PYVVAVMSDR AGGGYDAEPR EALLAEAATC VAGVLA

2. BlaC bound to avibactam, entity NXL (non-polymer), 267.260 Da

Total weight

28567.75 Da

Max. entity weight

28300.49 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:SER43:SG	2:NXL1:na

Source organism

Mycobacterium tuberculosis

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation, order_parameters

Chem. Shift Complete

Sequence coverage: 92.9 %, Completeness: 30.4 %, Completeness (bb): 50.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	30.4 % (874 of 2877)	21.9 % (321 of 1468)	28.2 % (322 of 1142)	86.5 % (231 of 267)
Backbone	50.3 % (788 of 1566)	47.2 % (256 of 542)	39.1 % (302 of 773)	91.6 % (230 of 251)
Sidechain	7.6 % (118 of 1552)	7.0 % (65 of 926)	8.5 % (52 of 610)	6.3 % (1 of 16)
Aromatic	0.0 % (0 of 184)	0.0 % (0 of 92)	0.0 % (0 of 89)	0.0 % (0 of 3)
Methyl	10.2 % (35 of 344)	9.9 % (17 of 172)	10.5 % (18 of 172)

1. BlaC

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.4

#	Name	Isotope labeling	Concentration
1	BlaC	[U-100% 13C; U-100% 15N]	0.27 mM
2	MES	natural abundance	94 mM
3	D2O	[U-2H]	6 %
4	Avibactam	natural abundance	2 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.4

#	Name	Isotope labeling	Concentration
5	BlaC	[U-95% 15N]	0.38 mM
6	MES	natural abundance	94 mM
7	D2O	[U-2H]	6 %
8	Avibactam	natural abundance	2 mM

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.4

#	Name	Isotope labeling	Concentration
9	BlaC	[U-95% 15N]	0.4 mM
10	MES	natural abundance	94 mM
11	D2O	[U-2H]	6 %
12	Avibactam	natural abundance	100 mM

Heteronucl. T₁

228 T₁ values in 1 lists
Coherence Sz, Field strength (¹H) 850 MHz, Pressure 1 atm, Temperature 298 K, pH 6.4 Detail

Heteronucl. T₂

227 T₂ values in 1 lists
Coherence S(+,-), Field strength (¹H) 850 MHz, Pressure 1 atm, Temperature 298 K, pH 6.4 Detail

Heteronucl. NOE

228 NOE values in 1 lists
Value type relative intensities, Field strength (¹H) 850 MHz, Pressure 1 atm, Temperature 298 K, pH 6.4 Detail

Heteronucl. T₁/T₂

229 T₁/T₂ values in 1 lists
Field strength (¹H) 850 MHz, Pressure 1 atm, Temperature 298 K, pH 6.4 Detail

Order parameters

224 S² values in 1 lists
Field strength (¹H) 850 MHz, Pressure 1 atm, Temperature 298 K, pH 6.4 Detail

Release date

2019-05-28

Citation 1

The CCPN data model for NMR spectroscopy: development of a software pipeline
Pajon, A., Vranken, W.F., Boucher, W., Stevens, T.J., Fogh, R.H., Llinas, M., Ulrich, E.L., Markley, J.L., Ionides, J., Laue, E.D.
Proteins (2005), 59, 687-696, PubMed 15815974 , DOI 10.1002/prot.20449 , Abstract

Show more 2 citaions

Citation 2

β-Lactamase of Mycobacterium tuberculosis shows dynamics in the active site that increase upon inhibitor binding
Elings, W., Gaur, A., Blok, A.J., Timmer, M., van Ingen, H., Ubbink, M.
Antimicrob. Agents Chemother. (2019), 64, e02025-e02025, PubMed 31871087 , DOI 10.1128/AAC.02025-19 , Abstract

Citation 3

The structure of beta-lactamases
Ambler, R.P., Coulson, A.FW.
Philos. Trans. R. Soc. Lond. B. Biol. Sci. (1980), 289, 321-331, PubMed 6109327 , Abstract

Hide non-primary 2 citaions

Related entities 1. BlaC, : 1 : 2 : 73 : 82 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts, Heteronucl NOE exptl data, Heteronucl T1 relaxation data, Heteronucl T2 relaxation data, Order parameter relaxation analysis	bmr27929_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	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Error

Disulfide bonds

None

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

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:43:SER:SG	2:1:NXL:na	unknown	unknown	n/a

Non-standard residues

None

Content subtype: bmr27929_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	701		92.1 (chain: 1, length: 266)
1	Chemical shift references	IUPAC_reference	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 266, Sequence coverage: 92.1%
- Total number of assignments
  - ¹³C chemical shifts: 245
  - ¹H chemical shifts: 228
  - ¹⁵N chemical shifts: 228
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	1142	245	21.5
¹H chemical shifts	1468	228	15.5
¹⁵N chemical shifts	286	228	79.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	532	245	46.1
¹H chemical shifts	542	228	42.1
¹⁵N chemical shifts	251	228	90.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	610	0	0.0
¹H chemical shifts	926	0	0.0
¹⁵N chemical shifts	35	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	175	0	0.0
¹H chemical shifts	175	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	89	0	0.0
¹H chemical shifts	92	0	0.0
¹⁵N chemical shifts	3	0	0.0

Keywords BlaC, dynamics, inhibition

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Found 1 Document (0.535 seconds)

BMRB: 27929

Sample #1

Sample #2

Sample #3

Related entities 1. BlaC, : 1 : 2 : 73 : 82 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 4 contents Detail