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BMRB: 36052

5X36

Solution structure of the Family 1 carbohydrate-binding module with mannosylated Ser3

Authors

Feng, Y., Tan, Z.

Assembly

Exoglucanase 1 (E.C.3.2.1.91)

Entity

1. Exoglucanase 1 (polymer, Thiol state: all disulfide bound), 36 monomers, 3745.115 Da Detail

TQSHYGQCGG IGYSGPTVCA SGTTCQVLNP YYSQCL

2. ALPHA-D-MANNOSE (non-polymer), 180.156 Da

Total weight

3925.271 Da

Max. entity weight

3745.115 Da

Entity Connection

ether 1, disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS8:SG	1:CYS25:SG
2	disulfide	sing	1:CYS19:SG	1:CYS35:SG
3	ether	sing	1:SER3:OG	2:MAN1:C1

Source organism

Trichoderma reesei

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 90.6 %, Completeness (bb): 83.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.6 % (339 of 374)	100.0 % (190 of 190)	75.9 % (110 of 145)	100.0 % (39 of 39)
Backbone	83.5 % (177 of 212)	100.0 % (76 of 76)	65.7 % (67 of 102)	100.0 % (34 of 34)
Sidechain	100.0 % (192 of 192)	100.0 % (114 of 114)	100.0 % (73 of 73)	100.0 % (5 of 5)
Aromatic	100.0 % (36 of 36)	100.0 % (18 of 18)	100.0 % (18 of 18)
Methyl	100.0 % (30 of 30)	100.0 % (15 of 15)	100.0 % (15 of 15)

1. Exoglucanase 1

TQSHYGQCGG IGYSGPTVCA SGTTCQVLNP YYSQCL

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CBM	natural abundance	protein	5 mg/mL
2	DSS	natural abundance		0.1 mg/mL
3	sodium acetate	[U-2H]	buffer	50 mM
4	H2O	natural abundance	solvent	90 %
5	D2O	[U-2H]	solvent	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 100% D2O

#	Name	Isotope labeling	Type	Concentration
6	CBM	natural abundance	protein	5 mg/mL
7	DSS	natural abundance		0.1 mg/mL
8	sodium acetate	[U-2H]	buffer	50 mM
9	D2O	[U-2H]	solvent	100 %

Protein Blocks Logo

Calculated from 20 models in PDB: 5X36, Strand ID: A Detail

Release date

2017-03-26

Citation

Structural Insight into the Stabilizing Effect of O-Glycosylation
Chaffey, P.K., Guan, X., Chen, C., Ruan, Y., Wang, X., Tran, A.H., Koelsch, T.N., Cui, Q., Feng, Y., Tan, Z.
Biochemistry (2017), 56, 2897-2906, PubMed 28494147 , DOI 10.1021/acs.biochem.7b00195 , Abstract

Related entities 1. Exoglucanase 1, : 1 : 10 : 1 : 9 : 107 entities Detail

Experiments performed 12 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CBM	natural abundance	protein	5 mg/mL
2	DSS	natural abundance		0.1 mg/mL
3	sodium acetate	[U-2H]	buffer	50 mM
4	H2O	natural abundance	solvent	90 %
5	D2O	[U-2H]	solvent	10 %

2 2D DQF-COSY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CBM	natural abundance	protein	5 mg/mL
2	DSS	natural abundance		0.1 mg/mL
3	sodium acetate	[U-2H]	buffer	50 mM
4	H2O	natural abundance	solvent	90 %
5	D2O	[U-2H]	solvent	10 %

3 2D 1H-1H NOESY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CBM	natural abundance	protein	5 mg/mL
2	DSS	natural abundance		0.1 mg/mL
3	sodium acetate	[U-2H]	buffer	50 mM
4	H2O	natural abundance	solvent	90 %
5	D2O	[U-2H]	solvent	10 %

4 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CBM	natural abundance	protein	5 mg/mL
2	DSS	natural abundance		0.1 mg/mL
3	sodium acetate	[U-2H]	buffer	50 mM
4	H2O	natural abundance	solvent	90 %
5	D2O	[U-2H]	solvent	10 %

5 2D 1H-13C HSQC-TOCSY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CBM	natural abundance	protein	5 mg/mL
2	DSS	natural abundance		0.1 mg/mL
3	sodium acetate	[U-2H]	buffer	50 mM
4	H2O	natural abundance	solvent	90 %
5	D2O	[U-2H]	solvent	10 %

6 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CBM	natural abundance	protein	5 mg/mL
2	DSS	natural abundance		0.1 mg/mL
3	sodium acetate	[U-2H]	buffer	50 mM
4	H2O	natural abundance	solvent	90 %
5	D2O	[U-2H]	solvent	10 %

7 2D 1H-1H TOCSY