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 18976

Title: CALMODULIN, I85L, F92E, H107I, L107I, A128T, M144R MUTANT   PubMed: 23630096

Authors: Korendovych, Ivan; Moroz, Yurii; Wu, Yibing; Cheng, Hong; Roder, Heinrich

Citation: Moroz, Olesia; Moroz, Yurii; Wu, Yibing; Olsen, Alissa; Cheng, Hong; Mack, Korrie; McLaughlin, Jaclyn; Raymond, Elisabeth; Zhezherya, Krystyna; Roder, Heinrich; Korendovych, Ivan. "A single mutation in a regulatory protein produces evolvable allosterically regulated catalyst of nonnatural reaction"  Angew. Chem. Int. Ed. Engl. 52, 6246-6249 (2013).

Assembly members:
entity_1, polymer, 151 residues, 17109.910 Da.
CALCIUM ION, non-polymer, 40.078 Da.

Natural source:   Common Name: chicken   Taxonomy ID: 9031   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: not available not available

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

Entity Sequences (FASTA):
entity_1: SLMADQLTEEQIAEFKEAFS LFDKDGDGTITTKELGTVMR SLGQNPTEAELQDMINEVDA DGNGTIDFPEFLTMMARKMK DTDSEEELREAFRVEDKDGN GYISAAELRIVMTNRGEKLT DEEVDEMIRETDIDGDGQVN YEEFVQRMTAK

Data sets:
Data typeCount
13C chemical shifts663
15N chemical shifts159
1H chemical shifts1043

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1Ca-containing EF-hand protein1
2CALCIUM ION_12
3CALCIUM ION_22
4CALCIUM ION_32
5CALCIUM ION_42

Entities:

Entity 1, Ca-containing EF-hand protein 151 residues - 17109.910 Da.

1   SERLEUMETALAASPGLNLEUTHRGLUGLU
2   GLNILEALAGLUPHELYSGLUALAPHESER
3   LEUPHEASPLYSASPGLYASPGLYTHRILE
4   THRTHRLYSGLULEUGLYTHRVALMETARG
5   SERLEUGLYGLNASNPROTHRGLUALAGLU
6   LEUGLNASPMETILEASNGLUVALASPALA
7   ASPGLYASNGLYTHRILEASPPHEPROGLU
8   PHELEUTHRMETMETALAARGLYSMETLYS
9   ASPTHRASPSERGLUGLUGLULEUARGGLU
10   ALAPHEARGVALGLUASPLYSASPGLYASN
11   GLYTYRILESERALAALAGLULEUARGILE
12   VALMETTHRASNARGGLYGLULYSLEUTHR
13   ASPGLUGLUVALASPGLUMETILEARGGLU
14   THRASPILEASPGLYASPGLYGLNVALASN
15   TYRGLUGLUPHEVALGLNARGMETTHRALA
16   LYS

Entity 2, CALCIUM ION_1 - Ca - 40.078 Da.

1   CA

Samples:

sample_1: entity_1, [U-100% 13C; U-100% 15N], 0.68 mM; DSS 0.005%; HEPES 20 mM; sodium chloride 100 mM; calcium cloride 10 mM

sample_2: entity_1, [U-100% 15N], 0.5 mM; DSS 0.005%; HEPES 20 mM; sodium chloride 100 mM; calcium cloride 10 mM

sample_conditions_1: ionic strength: 0.1 M; pH: 6.91; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D N15/C13-NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQC IPAPsample_2isotropicsample_conditions_1
2D 1H-15N HSQC IPAPsample_2anisotropicsample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - geometry optimization, structure solution

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

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

Molmol, Koradi, Billeter and Wuthrich - data analysis

CARA, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking, processing

PSVS, Bhattacharya and Montelione - data analysis

TALOS, Cornilescu, Delaglio and Bax - data analysis

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

  • Bruker DMX 600 MHz
  • Bruker Avance 900 MHz

Related Database Links:

PDB