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BMRB: 11560

2RUD

Solution structure of the peptidyl prolyl cis-trans isomerase domain of C113D mutant with sulfate ion

Authors

Xu, N., Tamari, Y., Tochio, N., Tate, S.

Assembly

C113D mutant human Pin1 PPIase domain

Entity

1. C113D mutant human Pin1 PPIase domain (polymer, Thiol state: all free), 117 monomers, 13112.50 Da Detail

GSHMEPARVR CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL ASQFSDDSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI HIILRTE

Formula weight

13112.5 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

distance geometry

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.3 %, Completeness: 97.9 %, Completeness (bb): 96.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.9 % (1318 of 1346)	98.7 % (699 of 708)	97.7 % (505 of 517)	94.2 % (114 of 121)
Backbone	96.3 % (668 of 694)	97.1 % (232 of 239)	96.5 % (330 of 342)	93.8 % (106 of 113)
Sidechain	99.5 % (756 of 760)	99.6 % (467 of 469)	99.3 % (281 of 283)	100.0 % (8 of 8)
Aromatic	100.0 % (96 of 96)	100.0 % (48 of 48)	100.0 % (47 of 47)	100.0 % (1 of 1)
Methyl	100.0 % (98 of 98)	100.0 % (49 of 49)	100.0 % (49 of 49)

1. C113D mutant hPin1 PPIase domain

GSHMEPARVR CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL ASQFSDDSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI HIILRTE

Show sample condition

Sample

Solvent system 94.12% H2O/5.88% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6

#	Name	Isotope labeling	Type	Concentration
1	C113D mutant hPin1 PPIase domain	[U-13C; U-15N]	protein	0.8 mM
2	sodium sulfate	natural abundance	salt	100 mM
3	sodium phosphate	natural abundance	buffer	50 mM
4	EDTA	natural abundance		5 mM
5	DTT	natural abundance		1 mM
6	sodium azide	natural abundance		0.03 %
7	H2O	natural abundance	solvent	94.12 %
8	D2O	natural abundance	solvent	5.88 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.844 ppm	internal	indirect	0.2514495
¹H	water	protons	4.844 ppm	internal	direct	1.0
¹⁵N	water	protons	4.844 ppm	internal	indirect	0.1013291

Referencing offset: -0.6 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.844 ppm	internal	indirect	0.2514495
¹H	water	protons	4.844 ppm	internal	direct	1.0
¹⁵N	water	protons	4.844 ppm	internal	indirect	0.1013291

Referencing offset: -0.6 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.844 ppm	internal	indirect	0.2514495
¹H	water	protons	4.844 ppm	internal	direct	1.0
¹⁵N	water	protons	4.844 ppm	internal	indirect	0.1013291

Referencing offset: -0.01 ppm, Outliers: 4 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.844 ppm	internal	indirect	0.2514495
¹H	water	protons	4.844 ppm	internal	direct	1.0
¹⁵N	water	protons	4.844 ppm	internal	indirect	0.1013291

Referencing offset: -0.36 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2RUD, Strand ID: A Detail

Release date

2014-12-14

Citation

The C113D mutation in human Pin1 causes allosteric structural changes in the phosphate binding pocket of the PPIase domain through the tug of war in the dual-histidine motif
Xu, N., Tochio, N., Wang, J., Tamari, Y., Uewaki, J., Utsunomiya-Tate, N., Igarashi, K., Shiraki, T., Kobayashi, N., Tate, S.
Biochemistry (2014), 53, 5568-5578, PubMed 25100325 , DOI 10.1021/bi5007817 , Abstract

Related entities 1. C113D mutant human Pin1 PPIase domain, : 1 : 57 : 120 entities Detail

Interaction partners 1. C113D mutant human Pin1 PPIase domain, : 141 interactors Detail

More details for 141 interactors identified by 38 citations

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC