BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 11570

Title: Solution Structure of the Bacillus anthracis Sortase A-substrate Complex

Authors: Chan, Albert; Yi, Sung Wook; Jung, Michael; Clubb, Robert

Citation: Chan, Albert; Yi, Sung Wook; Jung, Michael; Clubb, Robert. "Structure of the Bacillus anthracis Sortase-Substrate Complex Reveals Important Roles of the N-terminus Tail in Transpeptidation Reaction"  J. Biol. Chem. ., .-..

Assembly members:
BaSrtA, polymer, 158 residues, 17110.521 Da.
Boc-LPAT*, polymer, 5 residues, 402.551 Da.

Natural source:   Common Name: Bacillus anthracis   Taxonomy ID: 1392   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Bacillus anthracis

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
BaSrtA: GSHMDASKIDQPDLAEVANA SLDKKQVIGRISIPSVSLEL PVLKSSTEKNLLSGAATVKE NQVMGKGNYALAGHNMSKKG VLFSDIASLKKGDKIYLYDN ENEYEYAVTGVSEVTPDKWE VVEDHGKDEITLITCVSVKD NSKRYVVAGDLVGTKAKK
Boc-LPAT*: XLPAX

Data sets:
Data typeCount
13C chemical shifts642
15N chemical shifts152
1H chemical shifts1004

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 158 residues - 17110.521 Da.

First four residues represent a non-native tag left over from cleaving off the 6xHis tag using Thrombin

1   GLYSERHISMETASPALASERLYSILEASP
2   GLNPROASPLEUALAGLUVALALAASNALA
3   SERLEUASPLYSLYSGLNVALILEGLYARG
4   ILESERILEPROSERVALSERLEUGLULEU
5   PROVALLEULYSSERSERTHRGLULYSASN
6   LEULEUSERGLYALAALATHRVALLYSGLU
7   ASNGLNVALMETGLYLYSGLYASNTYRALA
8   LEUALAGLYHISASNMETSERLYSLYSGLY
9   VALLEUPHESERASPILEALASERLEULYS
10   LYSGLYASPLYSILETYRLEUTYRASPASN
11   GLUASNGLUTYRGLUTYRALAVALTHRGLY
12   VALSERGLUVALTHRPROASPLYSTRPGLU
13   VALVALGLUASPHISGLYLYSASPGLUILE
14   THRLEUILETHRCYSVALSERVALLYSASP
15   ASNSERLYSARGTYRVALVALALAGLYASP
16   LEUVALGLYTHRLYSALALYSLYS

Entity 2, entity_2 5 residues - 402.551 Da.

1   BOCLEUPROALAB27

Samples:

sample_1: BaSrtA, [U-100% 13C; U-100% 15N], 2.6 mM; Boc-LPAT 2.6 mM; sodium phosphate 50 mM; sodium azide 0.01%; H2O 93%; D2O, [U-2H], 7%

sample_2: BaSrtA, [U-100% 13C; U-100% 15N], 2.6 mM; Boc-LPAT 2.6 mM; sodium phosphate 50 mM; sodium azide 0.01%; D2O, [U-2H], 100%

sample_conditions_1: ionic strength: 50 mM; pH: 6.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
3D HNHBsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_2isotropicsample_conditions_1
3D HCACOsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1

Software:

X-PLOR_NIH v2.25, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

ModelFree, Palmer - data analysis

Molmol, Koradi, Billeter and Wuthrich - data analysis

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis

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

PIPP, Garrett - peak picking

Procheck, Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton - data analysis

SPARKY, Goddard - data analysis

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

xwinnmr, Bruker Biospin - collection, data analysis

CARA, Keller and Wuthrich - chemical shift assignment, peak picking

UNIO v10, Herrmann, Guntert and Wuthrich - peak picking, structure solution

NMR spectrometers:

  • Bruker Avance 500 MHz
  • Bruker Avance 600 MHz
  • Bruker Avance 800 MHz

Related Database Links:

BMRB 16811 26510
PDB
DBJ BAL16456 BAR78533 GAE96182 GAO57723 GAO63420
EMBL CJA38300 CJJ39486 CKE38654 CKE81514 CKE96545
GB AAP24701 AAS39688 AAT29792 AAT52982 AAU19641
REF NP_843215 WP_001041406 WP_001041710 WP_001041711 WP_001041715