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BMRB: 30474


30474
6DMP
De Novo Design of a Protein Heterodimer with Specificity Mediated by Hydrogen Bond Networks
Authors
Chen, Z., Flores-Solis, D., Sgourakis, N.G., Baker, D.
Assembly
Designed orthogonal protein DHD13 XAAA A, Designed orthogonal protein DHD13 XAAA B
Entity
1. Designed orthogonal protein DHD13 XAAA A, Designed orthogonal protein DHD13 XAAA B, entity 1 (polymer, Thiol state: not present), 77 monomers, 9327.657 Da Detail

GTKEDILERQ RKIIERAQEI HRRQQEILEE LERIIRKPGS SEEAMKRMLK LLEESLRLLK ELLELSEESA QLLYEQR


2. Designed orthogonal protein DHD13 XAAA A, Designed orthogonal protein DHD13 XAAA B, entity 2 (polymer, Thiol state: not present), 82 monomers, 9776.088 Da Detail

TEKRLLEEAE RAHREQKEII KKAQELHRRL EEIVRQSGSS EEAKKEAKKI LEEIRELSKR SLELLREILY LSQEQKGSLV PR


Total weight
19103.746 Da
Max. entity weight
9776.088 Da
Source organism
synthetic construct
Exptl. method
solution NMR
Refine. method
simulated annealing
Data set
assigned_chemical_shifts, spectral_peak_list
Chem. Shift Complete
Sequence coverage: 93.7 %, Completeness: 81.7 %, Completeness (bb): 88.7 % Detail
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Polymer type: polypeptide(L)

Total1H13C15N
All81.7 % (1633 of 1999)80.1 % (864 of 1079)82.8 % (623 of 752)86.9 % (146 of 168)
Backbone88.7 % (843 of 950)88.4 % (283 of 320)89.0 % (421 of 473)88.5 % (139 of 157)
Sidechain77.6 % (934 of 1204)76.5 % (581 of 759)79.7 % (346 of 434)63.6 % (7 of 11)
Aromatic17.9 % (5 of 28)21.4 % (3 of 14)14.3 % (2 of 14)
Methyl82.1 % (151 of 184)81.5 % (75 of 92)82.6 % (76 of 92)

1. entity 1

GTKEDILERQ RKIIERAQEI HRRQQEILEE LERIIRKPGS SEEAMKRMLK LLEESLRLLK ELLELSEESA QLLYEQR

2. entity 2

TEKRLLEEAE RAHREQKEII KKAQELHRRL EEIVRQSGSS EEAKKEAKKI LEEIRELSKR SLELLREILY LSQEQKGSLV PR

Show sample condition
Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.2, Details 1.0 mM [U-13C; U-15N] DHD13_XAAA, 90% H2O/10% D2O


#NameIsotope labelingTypeConcentration
1entity_1[U-13C; U-15N]1.0 (±0.1) mM
2entity_2[U-13C; U-15N]1.0 (±0.1) mM
3NaClnatural abundance50 mM
4NaPO4natural abundance20 mM

LACS Plot; CA
Referencing offset: -0.07 ppm, Outliers: 1 Detail
LACS Plot; CB
Referencing offset: -0.07 ppm, Outliers: 1 Detail
LACS Plot; HA
Referencing offset: 0.03 ppm, Outliers: 1 Detail
LACS Plot; CO
Referencing offset: -0.77 ppm, Outliers: 1 Detail
Protein Blocks Logo
Calculated from 10 models in PDB: 6DMP, Strand ID: A, B Detail

Release date
2018-06-26
Citation
Programmable design of orthogonal protein heterodimers
Chen, Z., Boyken, S.E., Jia, M., Busch, F., Flores-Solis, D., Bick, M.J., Lu, P., VanAernum, Z.L., Sahasrabuddhe, A., Langan, R.A., Bermeo, S., Brunette, T.J., Mulligan, V.K., Carter, L.P., DiMaio, F., Sgourakis, N.G., Wysocki, V.H., Baker, D.
Nature (2018), 565, 106-111, PubMed 30568301 , DOI 10.1038/s41586-018-0802-y ,
Related entities 1. Designed orthogonal protein DHD13 XAAA A, Designed orthogonal protein DHD13 XAAA B, entity 1, : 1 entities Detail
More details for 1 related entities
Related entities 2. Designed orthogonal protein DHD13 XAAA A, Designed orthogonal protein DHD13 XAAA B, entity 2, : 3 entities Detail
More details for 3 related entities
Experiments performed 5 experiments Detail
nullKeywords Computational design, De Novo protein, coiled coil