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BMRB: 4663

1C3T

Rotamer Strain as a Determinant of Protein Structural Specificity

Authors

Lazar, G.A., Johnson, E.C., Desjarlais, J.R., Handel, T.M.

Assembly

protein (1D8 UBIQUITIN) mutant (I3L,I13L,L15V,V17L,I23V,V26L,I61L,L67I)

Entity

1. protein (1D8 UBIQUITIN) mutant (I3L,I13L,L15V,V17L,I23V,V26L,I61L,L67I) (polymer, Thiol state: not present), 76 monomers, 8564.731 Da Detail

MQLFVKTLTG KTLTVELEPS DTVENLKAKI QDKEGIPPDQ QRLIFAGKQL EDGRTLSDYN LQKESTIHLV LRLRGG

Formula weight

8564.731 Da

Exptl. method

NMR

Refine. method

RESTRAINED MOLECULAR DYNAMICS/SIMULATED ANNEALING USING THE ARIA PROCEDURE OF

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 91.6 %, Completeness (bb): 83.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.6 % (833 of 909)	99.0 % (473 of 478)	80.3 % (281 of 350)	97.5 % (79 of 81)
Backbone	83.8 % (377 of 450)	98.7 % (153 of 155)	68.9 % (153 of 222)	97.3 % (71 of 73)
Sidechain	99.2 % (525 of 529)	99.1 % (320 of 323)	99.5 % (197 of 198)	100.0 % (8 of 8)
Aromatic	96.9 % (31 of 32)	93.8 % (15 of 16)	100.0 % (16 of 16)
Methyl	100.0 % (98 of 98)	100.0 % (49 of 49)	100.0 % (49 of 49)

1. PROTEIN (1D8 UBIQUITIN)

MQLFVKTLTG KTLTVELEPS DTVENLKAKI QDKEGIPPDQ QRLIFAGKQL EDGRTLSDYN LQKESTIHLV LRLRGG

Show sample condition

Sample

Temperature 303 (±1) K, pH 5.80 (±0.1)

#	Name	Isotope labeling	Concentration
1	PROTEIN (1D8 UBIQUITIN)	[U-13C; U-15N]	2 mM
2	sodium acetate D3		25 mM
3	sodium azide		0.02 %

LACS Plot; CA

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

Referencing offset: -0.29 ppm, Outliers: 3 Detail

LACS Plot; CB

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

Referencing offset: -0.29 ppm, Outliers: 3 Detail

LACS Plot; HA

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

Referencing offset: -0.08 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 1C3T, Strand ID: A Detail

Release date

2000-06-15

Citation

Rotamer strain as a determinant of protein structural specificity
Lazar, G.A., Johnson, E.C., Desjarlais, J.R., Handel, T.M.
Protein Sci. (1999), 8, 2598-2610, PubMed 10631975 , DOI 10.1110/ps.8.12.2598 , Abstract

Related entities 1. protein (1D8 UBIQUITIN) mutant (I3L,I13L,L15V,V17L,I23V,V26L,I61L,L67I), : 1 : 312 : 409 entities Detail

Interaction partners 1. protein (1D8 UBIQUITIN) mutant (I3L,I13L,L15V,V17L,I23V,V26L,I61L,L67I), : 2 interactors Detail

More details for 2 interactors identified by 1 citations

Experiments performed 9 experiments Detail

1 3D 15N NOESY