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BMRB: 15154

2JOA

HtrA1 bound to an optimized peptide: NMR assignment of PDZ domain and ligand resonances

Authors

Runyon, S.T., Zhang, Y., Appleton, B.A., Sazinksy, S.L., Wu, P., Pan, B., Wiesmann, C., Skelton, N.J., Sidhu, S.S.

Assembly

protein-peptide complex

Entity

1. HtrA1-PDZ (polymer, Thiol state: not present), 105 monomers, 11567.11 Da Detail

GSHMKKYIGI RMMSLTSSKA KELKDRHRDF PDVISGAYII EVIPDTPAEA GGLKENDVII SINGQSVVSA NDVSDVIKRE STLNMVVRRG NEDIMITVIP EEIDP

2. synthetic peptide H1-C1 (polymer, Thiol state: not present), 7 monomers, 961.0744 Da Detail

DSRIWWV

Total weight

12528.185 Da

Max. entity weight

11567.11 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.3 %, Completeness: 89.9 %, Completeness (bb): 91.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.9 % (1158 of 1288)	92.7 % (621 of 670)	86.3 % (434 of 503)	89.6 % (103 of 115)
Backbone	91.1 % (603 of 662)	94.2 % (213 of 226)	89.1 % (293 of 329)	90.7 % (97 of 107)
Sidechain	89.1 % (651 of 731)	91.9 % (408 of 444)	84.9 % (237 of 279)	75.0 % (6 of 8)
Aromatic	29.3 % (17 of 58)	48.3 % (14 of 29)	11.1 % (3 of 27)	0.0 % (0 of 2)
Methyl	97.1 % (134 of 138)	100.0 % (69 of 69)	94.2 % (65 of 69)

1. HtrA1-PDZ

GSHMKKYIGI RMMSLTSSKA KELKDRHRDF PDVISGAYII EVIPDTPAEA GGLKENDVII SINGQSVVSA NDVSDVIKRE STLNMVVRRG NEDIMITVIP EEIDP

2. synthetic peptide H1-C1

DSRIWWV

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 25mM sodium phosphate pH 6.0 + 1mM sodium azide - slight excess of peptide

#	Name	Isotope labeling	Concentration
1	HtrA1-PDZ	[U-15N]	2 mM
2	synthetic peptide H1-C1	natural abundance	4 mM
3	sodium phosphate	natural abundance	25 mM
4	sodium azide	natural abundance	1 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 25mM sodium phosphate pH 6.0 + 1mM sodium azide - excess peptide

#	Name	Isotope labeling	Concentration
5	HtrA1-PDZ	[U-13C; U-15N]	2 mM
6	synthetic peptide H1-C1	natural abundance	4 mM
7	sodium phosphate	natural abundance	25 mM
8	sodium azide	natural abundance	1 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 25mM sodium phosphate pH 6.0 + 1mM sodium azide - excess of peptide

#	Name	Isotope labeling	Concentration
9	HtrA1-PDZ	[U-13C; U-15N]	2 mM
10	synthetic peptide H1-C1	natural abundance	4 mM
11	sodium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	1 mM

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 25mM sodium phosphate pH 6.0 + 1mM sodium azide -slight excess of peptide; partial carbon label for stereo specific methyl assignment

#	Name	Isotope labeling	Concentration
13	HtrA1-PDZ	[U-10% 13C; U-99% 15N]	2 mM
14	synthetic peptide H1-C1	natural abundance	4 mM
15	sodium phosphate	natural abundance	25 mM
16	sodium azide	natural abundance	1 mM

Sample #5

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 25mM sodium phosphate pH 6.0 + 1mM sodium azide - slight excess of PDZ

#	Name	Isotope labeling	Concentration
17	HtrA1-PDZ	[U-13C; U-15N]	2 mM
18	synthetic peptide H1-C1	natural abundance	1.8 mM
19	sodium phosphate	natural abundance	25 mM
20	sodium azide	natural abundance	1 mM

Sample #6

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 25mM sodium phosphate pH 6.0 + 1mM sodium azide - slight excess of PDZ

#	Name	Isotope labeling	Concentration
21	HtrA1-PDZ	[U-13C; U-15N]	2 mM
22	synthetic peptide H1-C1	natural abundance	1.8 mM
23	sodium phosphate	natural abundance	25 mM
24	sodium azide	natural abundance	1 mM

Protein Blocks Logo

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

Release date

2008-02-10

Citation 1

Structural and functional analysis of the PDZ domains of human HtrA1 and HtrA3
Runyon, S.T., Zhang, Y., Appleton, B.A., Sazinksy, S.L., Wu, P., Pan, B., Wiesmann, C., Skelton, N.J., Sidhu, S.S.
Protein Sci. (2007), 16, 2454-2471, PubMed 17962403 , DOI 10.1110/ps.073049407 , Abstract

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Citation 2

HtrA1 bound to an optimized peptide: NMR assignment of PDZ domain and ligand resonances
Runyon, S.T., Pan, B., Skelton, N.J.
J. Biomol. NMR (2007)

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