BMRB: 27890

BlaC in bound to clavulanic acid

Authors

Elings, W., Ubbink, M.

Assembly

BlaC in bound to clavulanic acid

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 in bound to clavulanic acid, entity J01 (non-polymer), 199.161 Da

Total weight

28499.65 Da

Max. entity weight

28300.49 Da

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: 90.2 %, Completeness: 31.7 %, Completeness (bb): 50.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	31.7 % (912 of 2877)	23.6 % (347 of 1468)	29.9 % (341 of 1142)	83.9 % (224 of 267)
Backbone	50.3 % (787 of 1566)	47.2 % (256 of 542)	39.7 % (307 of 773)	89.2 % (224 of 251)
Sidechain	10.2 % (158 of 1552)	9.8 % (91 of 926)	11.0 % (67 of 610)	0.0 % (0 of 16)
Aromatic	3.8 % (7 of 184)	4.3 % (4 of 92)	3.4 % (3 of 89)	0.0 % (0 of 3)
Methyl	14.5 % (50 of 344)	14.5 % (25 of 172)	14.5 % (25 of 172)

1. BlaC

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

Show sample condition

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	BlaC	[U-100% 13C; U-100% 15N]		0.4 mM
2	MES	natural abundance		94 mM
3	D2O	[U-2H]		6 %
4	Clavulanic acid	natural abundance		186 mM

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Heteronucl. T₁

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

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Pressure 1 atm, Temperature 298 K, pH 6.4

Experiment name Pseudo-3D T1

Heteronucl. T₂

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

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Pressure 1 atm, Temperature 298 K, pH 6.4

Experiment name Pseudo-3D T2

Heteronucl. NOE

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

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Pressure 1 atm, Temperature 298 K, pH 6.4

Experiment name Pseudo-3D NOE

Heteronucl. T₁/T₂

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

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Pressure 1 atm, Temperature 298 K, pH 6.4

Order parameters

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

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Pressure 1 atm, Temperature 298 K, pH 6.4

Experiment name Pseudo-3D NOE, Pseudo-3D T1, Pseudo-3D T2

List #1 order_parameter_list_CLA, Field strength (¹H) 850 MHz, Details Obtained from Lipari-Szabo analysis of T1, T2 and NOE data on one magnetic field.

Release date

2019-05-01

Citation 1

The CCPN data model for NMR spectroscopy: development of a software pipeline
Vranken, W.F., Boucher, W., Stevens, T.J., Fogh, R.H., Pajon, A., 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

Entries sharing articles BMRB: 4 entries Detail

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

Experiments performed 5 experiments Detail

Chemical shift validation 4 contents Detail