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BMRB: 18976

2M3S

CALMODULIN, I85L, F92E, H107I, L107I, A128T, M144R MUTANT

Authors

Korendovych, I., Moroz, Y., Wu, Y., Cheng, H., Roder, H.

Assembly

Ca-containing EF-hand protein

Entity

1. Ca-containing EF-hand protein, entity 1 (polymer, Thiol state: not present), 151 monomers, 17093.65 Da Detail

SLMADQLTEE QIAEFKEAFS LFDKDGDGTI TTKELGTVMR SLGQNPTEAE LQDMINEVDA DGNGTIDFPE FLTMMARKMK DTDSEEELRE AFRVEDKDGN GYISAAELRI VMTNRGEKLT DEEVDEMIRE TDIDGDGQVN YEEFVQRMTA K

2. CALCIUM ION (non-polymer), 40.078 × 4 Da

Total weight

17253.963 Da

Max. entity weight

17093.65 Da

Source organism

Gallus gallus

Exptl. method

solution NMR

Refine. method

simulated annealing, matrix relaxation

Data set

assigned_chemical_shifts, heteronucl_NOEs

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 98.2 %, Completeness (bb): 98.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	98.2 % (1674 of 1705)	97.4 % (865 of 888)	98.9 % (649 of 656)	99.4 % (160 of 161)
Backbone	98.4 % (888 of 902)	98.1 % (305 of 311)	98.4 % (435 of 442)	99.3 % (148 of 149)
Sidechain	98.1 % (925 of 943)	97.1 % (560 of 577)	99.7 % (353 of 354)	100.0 % (12 of 12)
Aromatic	100.0 % (86 of 86)	100.0 % (43 of 43)	100.0 % (43 of 43)
Methyl	98.6 % (144 of 146)	97.3 % (71 of 73)	100.0 % (73 of 73)

1. entity 1

SLMADQLTEE QIAEFKEAFS LFDKDGDGTI TTKELGTVMR SLGQNPTEAE LQDMINEVDA DGNGTIDFPE FLTMMARKMK DTDSEEELRE AFRVEDKDGN GYISAAELRI VMTNRGEKLT DEEVDEMIRE TDIDGDGQVN YEEFVQRMTA K

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.91

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.68 mM
2	DSS	natural abundance	0.005 %
3	HEPES	natural abundance	20 mM
4	sodium chloride	natural abundance	100 mM
5	calcium cloride	natural abundance	10 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.91

#	Name	Isotope labeling	Concentration
6	entity_1	[U-100% 15N]	0.5 mM
7	DSS	natural abundance	0.005 %
8	HEPES	natural abundance	20 mM
9	sodium chloride	natural abundance	100 mM
10	calcium cloride	natural abundance	10 mM

LACS Plot; CA

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

Referencing offset: 0.42 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: 0.42 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: -0.01 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: -0.61 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2M3S, Strand ID: A Detail

Release date

2013-07-21

Citation

A single mutation in a regulatory protein produces evolvable allosterically regulated catalyst of nonnatural reaction
Moroz, O.V., Moroz, Y.S., Wu, Y., Olsen, A.B., Cheng, H., Mack, K.L., McLaughlin, J.M., Raymond, E.A., Zhezherya, K., Roder, H., Korendovych, I.V.
Angew. Chem Int Ed Engl. (2013), 52, 6246-6249, PubMed 23630096 , DOI 10.1002/anie.201302339 , Abstract

Related entities 1. Ca-containing EF-hand protein, entity 1, : 1 : 296 entities Detail

Interaction partners 1. Ca-containing EF-hand protein, entity 1, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC