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BMRB: 18834

2M10

trans form of a photoswitchable PDZ domain crosslinked with an azobenzene derivative

Authors

Walser, R.

Assembly

PDZ

Entity

1. PDZ (polymer), 97 monomers, 10053.28 Da Detail

GPKPGDIFEV ELAKNDNSLG ICVTGGVNTS VRHGGIYVKA VIPQGAAESD GRIHKGDRVL AVNGVSLEGA THKQAVCTLR NTGQVVHLLL EKGQSPT

2. 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid} (non-polymer, Thiol state: not present), 525.340 Da

Total weight

10578.62 Da

Max. entity weight

10053.28 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 94.2 %, Completeness (bb): 96.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.2 % (986 of 1047)	93.9 % (506 of 539)	96.6 % (392 of 406)	86.3 % (88 of 102)
Backbone	96.2 % (552 of 574)	96.6 % (197 of 204)	96.4 % (267 of 277)	94.6 % (88 of 93)
Sidechain	93.0 % (517 of 556)	92.2 % (309 of 335)	98.1 % (208 of 212)	0.0 % (0 of 9)
Aromatic	82.4 % (28 of 34)	82.4 % (14 of 17)	82.4 % (14 of 17)
Methyl	99.2 % (125 of 126)	100.0 % (63 of 63)	98.4 % (62 of 63)

1. PDZ

GPKPGDIFEV ELAKNDNSLG ICVTGGVNTS VRHGGIYVKA VIPQGAAESD GRIHKGDRVL AVNGVSLEGA THKQAVCTLR NTGQVVHLLL EKGQSPT

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details sample used for measuring RDCs

#	Name	Isotope labeling	Concentration
1	PDZ	[U-100% 15N]	0.75 mM
2	sodium phosphate	natural abundance	50 mM
3	sodium chloride	natural abundance	150 mM
4	sodium azide	natural abundance	0.1 mM
5	C12E5	natural abundance	4.3 %
6	n-hexanol	natural abundance	1.8 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details sample used for measuring RDCs

#	Name	Isotope labeling	Concentration
9	PDZ	[U-100% 15N]	0.75 mM
10	sodium phosphate	natural abundance	50 mM
11	sodium chloride	natural abundance	150 mM
12	sodium azide	natural abundance	0.1 mM
13	Pf1 phage	natural abundance	8.5 mg/mL
14	H2O	natural abundance	90 %
15	D2O	natural abundance	10 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
16	PDZ	[U-99% 13C; U-99% 15N]	0.75 mM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	150 mM
19	sodium azide	natural abundance	0.1 mM
20	H2O	natural abundance	90 %
21	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.71 ppm	internal	indirect	0.2514495
¹H	water	protons	4.71 ppm	internal	direct	1.0
¹⁵N	water	protons	4.71 ppm	internal	indirect	0.1013291

Referencing offset: -0.18 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.71 ppm	internal	indirect	0.2514495
¹H	water	protons	4.71 ppm	internal	direct	1.0
¹⁵N	water	protons	4.71 ppm	internal	indirect	0.1013291

Referencing offset: -0.18 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.71 ppm	internal	indirect	0.2514495
¹H	water	protons	4.71 ppm	internal	direct	1.0
¹⁵N	water	protons	4.71 ppm	internal	indirect	0.1013291

Referencing offset: -0.01 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.71 ppm	internal	indirect	0.2514495
¹H	water	protons	4.71 ppm	internal	direct	1.0
¹⁵N	water	protons	4.71 ppm	internal	indirect	0.1013291

Referencing offset: 0.33 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2M10, Strand ID: A Detail

Release date

2013-06-30

Citation

Kinetic response of a photoperturbed allosteric protein
Buchli, B., Waldauer, S.A., Walser, R., Donten, M.L., Pfister, R., Blochliger, N., Steiner, S., Caflisch, A., Zerbe, O., Hamm, P.
Proc. Natl. Acad. Sci. U. S. A. (2013), 110, 11725-11730, PubMed 23818626 , DOI 10.1073/pnas.1306323110 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 18833 released on 2013-06-30
Title cis form of a photoswitchable PDZ domain crosslinked with an azobenzene derivative

Related entities 1. PDZ, : 1 : 1 : 9 : 519 entities Detail

Interaction partners 1. PDZ, : 28 interactors Detail

More details for 28 interactors identified by 18 citations

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC