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BMRB: 30307

5W72

Impact of IR active probes on PDZ3 and its ligand binding studied by NMR and X-ray crystallography

Authors

Lehner, F., Kudlinzki, D., Schwalbe, H., Silvers, R.

Assembly

Disks large homolog 4

Entity

1. Disks large homolog 4 (polymer, Thiol state: not present), 102 monomers, 10994.13 Da Detail

FLGEEDIPRE PRRIVIHRGS TGLGFNIIGG EDGEGIFISF XLAGGPADLS GELRKGDQIL SVNGVDLRNA SHEQAAIALK NAGQTVTIIA QYKPEEYSRF EA

Formula weight

10994.13 Da

Source organism

Rattus norvegicus

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.1 %, Completeness: 82.2 %, Completeness (bb): 93.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.2 % (931 of 1132)	87.1 % (512 of 588)	74.3 % (326 of 439)	88.6 % (93 of 105)
Backbone	93.6 % (560 of 598)	96.2 % (204 of 212)	91.3 % (264 of 289)	94.8 % (92 of 97)
Sidechain	72.9 % (453 of 621)	81.9 % (308 of 376)	60.8 % (144 of 237)	12.5 % (1 of 8)
Aromatic	29.7 % (22 of 74)	51.4 % (19 of 37)	8.1 % (3 of 37)
Methyl	75.9 % (88 of 116)	89.7 % (52 of 58)	62.1 % (36 of 58)

1. entity 1

FLGEEDIPRE PRRIVIHRGS TGLGFNIIGG EDGEGIFISF XLAGGPADLS GELRKGDQIL SVNGVDLRNA SHEQAAIALK NAGQTVTIIA QYKPEEYSRF EA

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 0.5 mM [U-98% 13C; U-98% 15N] PDZ3, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PDZ3	[U-98% 13C; U-98% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM

LACS Plot; CA

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

Referencing offset: -0.3 ppm, Outliers: 3 Detail

LACS Plot; CB

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

Referencing offset: -0.3 ppm, Outliers: 3 Detail

LACS Plot; HA

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

Referencing offset: -0.05 ppm, Outliers: 3 Detail

LACS Plot; CO

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

Referencing offset: 0.17 ppm, Outliers: 6 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5W72, Strand ID: A Detail

Release date

2017-12-05

Citation

The Impact of Azidohomoalanine Incorporation on Protein Structure and Ligand Binding
Lehner, F., Kudlinzki, D., Richter, C., Muller-Werkmeister, H.M., Eberl, K.B., Bredenbeck, J., Schwalbe, H., Silvers, R.
Chembiochem. (2017), 18, 2340-2350, PubMed 28950050 , DOI 10.1002/cbic.201700437 , Abstract

Related entities 1. Disks large homolog 4, : 1 : 3 : 311 entities Detail

Interaction partners 1. Disks large homolog 4, : 76 interactors Detail

More details for 76 interactors identified by 35 citations

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC