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BMRB: 18037

4A52

NMR STRUCTURE OF THE IMIPENEM-ACYLATED L,D-TRANSPEPTIDASE FROM BACILLUS SUBTILIS

Authors

Lecoq, L., Simorre, J., Bougault, C., Arthur, M., Hugonnet, J., Veckerle, C., Pessey, O.

Assembly

ykud imip

Entity

1. ykud imip (polymer, Thiol state: all free), 175 monomers, 18933.49 Da Detail

GRKLLTYQVK QGDTLNSIAA DFRISTAALL QANPSLQAGL TAGQSIVIPG LPDPYTIPYH IAVSIGAKTL TLSLNNRVMK TYPIAVGKIL TQTPTGEFYI INRQRNPGGP FGAYWLSLSK QHYGIHGTNN PASIGKAVSK GCIRMHNKDV IELASIVPNG TRVTINRGSH HHHHH

Formula weight

18933.49 Da

Source organism

Bacillus subtilis subsp. subtilis str. 168

Exptl. method

solution NMR

Refine. method

ITERATIVE STRUCTURE CALCULATION WITH ARIA2.3

Data set

RDCs, assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 94.9 %, Completeness: 84.0 %, Completeness (bb): 86.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.0 % (1681 of 2001)	82.6 % (854 of 1034)	84.8 % (664 of 783)	88.6 % (163 of 184)
Backbone	86.8 % (892 of 1028)	86.2 % (307 of 356)	86.8 % (441 of 508)	87.8 % (144 of 164)
Sidechain	82.5 % (933 of 1131)	80.7 % (547 of 678)	84.8 % (367 of 433)	95.0 % (19 of 20)
Aromatic	73.9 % (102 of 138)	76.8 % (53 of 69)	70.6 % (48 of 68)	100.0 % (1 of 1)
Methyl	92.3 % (203 of 220)	92.7 % (102 of 110)	91.8 % (101 of 110)

1. ykud imip

GRKLLTYQVK QGDTLNSIAA DFRISTAALL QANPSLQAGL TAGQSIVIPG LPDPYTIPYH IAVSIGAKTL TLSLNNRVMK TYPIAVGKIL TQTPTGEFYI INRQRNPGGP FGAYWLSLSK QHYGIHGTNN PASIGKAVSK GCIRMHNKDV IELASIVPNG TRVTINRGSH HHHHH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details 12.5mM MES 150mM NaCl pH6.5

#	Name	Isotope labeling	Concentration
1	ykud_imipenem2.5eq	[U-100% 13C; U-100% 15N]	0.7 mM
2	MES	natural abundance	12.5 mM
3	NaCl	natural abundance	150 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	indirect	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.32 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	indirect	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.32 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	indirect	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.07 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	indirect	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.34 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 4A52, Strand ID: A Detail

Heteronucl. T₁

116 T₁ values in 1 lists
Coherence na, Field strength (¹H) 599.667 MHz, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500 Detail

Heteronucl. T₂

114 T₂ values in 1 lists
Coherence na, Field strength (¹H) 599.667 MHz, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500 Detail

Heteronucl. NOE

117 NOE values in 1 lists
Value type relative intensities, Field strength (¹H) 599.667 MHz, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500 Detail

Heteronucl. T₁/T₂

114 T₁/T₂ values in 1 lists
Field strength (¹H) 599.667 MHz, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500 Detail

RDC

191 RDC values in 2 lists
Field strength (¹H) 599.667 MHz, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500 Detail

Release date

2012-05-21

Citation

Dynamics induced by β-lactam antibiotics in the active site of Bacillus subtilis L,D-transpeptidase
Lecoq, L., Bougault, C., Hugonnet, J., Veckerle, C., Pessey, O., Arthur, M., Simorre, J.
Structure (2012), 20, 850-861, PubMed 22579252 , DOI 10.1016/j.str.2012.03.015 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 17701 released on 2012-05-21
Title 20 NMR solution structures of Bacillus subtilis L,D-transpeptidase refined in water

Related entities 1. ykud imip, : 1 : 2 : 1 : 18 entities Detail

Experiments performed 10 experiments Detail

1 3D 1H-13C NOESY