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BMRB: 17399

2L8A

Structure of a novel CBM3 lacking the calcium-binding site

Authors

Paiva, J.H., Meza, A.N., Sforca, M.L., Navarro, R.Z., Neves, J.L., Santos, C.R., Murakami, M.T., Zeri, A.C.

Assembly

CBM3

Entity

1. CBM3 (polymer, Thiol state: all free), 149 monomers, 16696.41 Da Detail

MASISVQYRA GDGSMNSNQI RPQLQIKNNG NTTVDLKDVT ARYWYKAKNK GQNFDCDYAQ IGCGNVTHKF VTLHKPKQGA DTYLELGFKN GTLAPGASTG NIQLRLHNDD WSNYAQSGDY SFFKSNTFKT TKKITLYDQG KLIWGTEPN

Formula weight

16696.41 Da

Source organism

Bacillus subtilis

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 88.3 %, Completeness (bb): 97.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	88.3 % (1540 of 1745)	88.2 % (802 of 909)	88.9 % (590 of 664)	86.0 % (148 of 172)
Backbone	97.7 % (866 of 886)	98.4 % (303 of 308)	97.0 % (420 of 433)	98.6 % (143 of 145)
Sidechain	80.8 % (803 of 994)	82.2 % (494 of 601)	83.1 % (304 of 366)	18.5 % (5 of 27)
Aromatic	58.1 % (100 of 172)	65.1 % (56 of 86)	49.4 % (41 of 83)	100.0 % (3 of 3)
Methyl	90.2 % (119 of 132)	93.9 % (62 of 66)	86.4 % (57 of 66)

1. entity

MASISVQYRA GDGSMNSNQI RPQLQIKNNG NTTVDLKDVT ARYWYKAKNK GQNFDCDYAQ IGCGNVTHKF VTLHKPKQGA DTYLELGFKN GTLAPGASTG NIQLRLHNDD WSNYAQSGDY SFFKSNTFKT TKKITLYDQG KLIWGTEPN

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.2, Details phosphate buffer pH 7.2

#	Name	Isotope labeling	Concentration
1	cbm	[U-99% 15N]	0.3 mM
2	H2O	relative abundance	95 %
3	D2O	relative abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.2, Details phosphate buffer

#	Name	Isotope labeling	Concentration
4	cbm	[U-100% 13C; U-100% 15N]	0.3 mM
5	H2O	relative abundance	95 %
6	D2O	relative abundance	5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.2, Details phosphate buffer

#	Name	Isotope labeling	Type	Concentration
7	cbm	[U-100% 13C; U-100% 15N]		0.3 mM
8	D2O	relative abundance		5 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	external	indirect	0.2514495
¹H	water	protons	4.82 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.1013291

Referencing offset: -0.25 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	external	indirect	0.2514495
¹H	water	protons	4.82 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.1013291

Referencing offset: -0.25 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	external	indirect	0.2514495
¹H	water	protons	4.82 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.1013291

Referencing offset: -0.13 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	external	indirect	0.2514495
¹H	water	protons	4.82 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.1013291

Referencing offset: 0.47 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2L8A, Strand ID: A Detail

Release date

2011-12-19

Citation

Dissecting structure-function-stability relationships of a thermostable GH5-CBM3 cellulase from Bacillus subtilis 168
Santos, C.R., Paiva, J.H., Sforca, M.L., Neves, J.L., Navarro, R.Z., Cota, J., Akao, P.K., Hoffmam, Z.B., Meza, A.N., Smetana, J.H., Nogueira, M.L., Polikarpov, I., Neto, J.X., Squina, F.M., Ward, R.J., Ruller, R., Zeri, A.C., Murakami, M.T.
Biochem. J. (2012), 441, 95-104, PubMed 21880019 , DOI 10.1042/BJ20110869 , Abstract