BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 19048

Title: Solution Structure of the Bacillus cereus Metallo-Beta-Lactamase BcII in Complex with R-Thiomandelic Acid   PubMed: 23838816

Deposition date: 2013-02-20 Original release date: 2013-08-14

Authors: Karsisiotis, Andreas Ioannis; Damblon, Christian; Roberts, Gordon

Citation: Karsisiotis, Andreas Ioannis; Damblon, Christian; Roberts, Gordon. "Complete 1H, 15N and 13C resonance assignments of Bacillus cereus metallo-beta-lactamase and its complex with the inhibitor R-thiomandelic acid"  Biomol. NMR Assign. ., .-. (2013).

Assembly members:
BcII, polymer, 227 residues, 24995.738 Da.
3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide, non-polymer, 311.421 Da.
ZINC ION, non-polymer, 65.409 Da.

Natural source:   Common Name: Firmicutes   Taxonomy ID: 1396   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Bacillus cereus

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET9a/BCII

Entity Sequences (FASTA):
BcII: SQKVEKTVIKNETGTISISQ LNKNVWVHTELGSFNGEAVP SNGLVLNTSKGLVLVDSSWD DKLTKELIEMVEKKFQKRVT DVIITHAHADRIGGIKTLKE RGIKAHSTALTAELAKKNGY EEPLGDLQTVTNLKFGNMKV ETFYPGKGHTEDNIVVWLPQ YNILVGGCLVKSTSAKDLGN VADAYVNEWSTSIENVLKRY RNINAVVPGHGEVGDKGLLL HTLDLLK

Data sets:
Data typeCount
13C chemical shifts730
15N chemical shifts231
1H chemical shifts3080

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1BcII1
2RTM2
3ZINC ION_13
4ZINC ION_23

Entities:

Entity 1, BcII 227 residues - 24995.738 Da.

1   SERGLNLYSVALGLULYSTHRVALILELYS
2   ASNGLUTHRGLYTHRILESERILESERGLN
3   LEUASNLYSASNVALTRPVALHISTHRGLU
4   LEUGLYSERPHEASNGLYGLUALAVALPRO
5   SERASNGLYLEUVALLEUASNTHRSERLYS
6   GLYLEUVALLEUVALASPSERSERTRPASP
7   ASPLYSLEUTHRLYSGLULEUILEGLUMET
8   VALGLULYSLYSPHEGLNLYSARGVALTHR
9   ASPVALILEILETHRHISALAHISALAASP
10   ARGILEGLYGLYILELYSTHRLEULYSGLU
11   ARGGLYILELYSALAHISSERTHRALALEU
12   THRALAGLULEUALALYSLYSASNGLYTYR
13   GLUGLUPROLEUGLYASPLEUGLNTHRVAL
14   THRASNLEULYSPHEGLYASNMETLYSVAL
15   GLUTHRPHETYRPROGLYLYSGLYHISTHR
16   GLUASPASNILEVALVALTRPLEUPROGLN
17   TYRASNILELEUVALGLYGLYCYSLEUVAL
18   LYSSERTHRSERALALYSASPLEUGLYASN
19   VALALAASPALATYRVALASNGLUTRPSER
20   THRSERILEGLUASNVALLEULYSARGTYR
21   ARGASNILEASNALAVALVALPROGLYHIS
22   GLYGLUVALGLYASPLYSGLYLEULEULEU
23   HISTHRLEUASPLEULEULYS

Entity 2, RTM - C19 H25 N3 O - 311.421 Da.

1   RTM

Entity 3, ZINC ION_1 - Zn - 65.409 Da.

1   ZN

Samples:

sample_1: BcII, [U-99% 15N], 1 mM; R-Thiomandelic Acid 1 mM; MES 20 mM; sodium chloride 100 mM; H2O 90%; D2O 10%

sample_2: BcII, [U-99% 13C; U-99% 15N], 1 mM; R-Thiomandelic Acid 1 mM; MES 20 mM; sodium chloride 100 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 120 mM; pH: 6.4; pressure: 1 atm; temperature: 308 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D HN(CA)COsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure solution

CANDID, Guntert, Mumenthaler and Wuthrich - automated NOE assignment, structure solution

SPARKY, Goddard - data analysis, peak picking

Molmol, Koradi, Billeter and Wuthrich - data analysis

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

TOPSPIN, Bruker Biospin - collection

xwinnmr, Bruker Biospin - collection

ProcheckNMR, Laskowski and MacArthur - validation

WhatIF, Vriend - validation

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Bruker Avance 600 MHz
  • Bruker Avance 600 MHz

Related Database Links:

GB M11189 AAA22276 AGE79265 AHX19465 AHZ52262 AIA18213
GenPept AAA22276
BMRB 19047
PDB
EMBL CGG57718 COF89432 COP86624 COR95834 CRG01336
REF WP_000742467 WP_000742468 WP_000742469 WP_000742470 WP_000742471
SP P04190
AlphaFold P04190