BMRB: 5375

Structure of BPTI_8A mutant

Authors

Cierpicki, T., Otlewski, J.

Assembly

anneal10 2

Entity

1. anneal10 2 (polymer, Thiol state: all disulfide bound), 58 monomers, 6202.995 Da Detail

RPDFCLEPPY AGACRAAAAR YFYNAKAGLC QTFAYGACAA KRNNFKSAED CLRTCGGA

Formula weight

6202.995 Da

Entity Connection

disulfide 3 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS5:SG	1:CYS55:SG
2	disulfide	sing	1:CYS14:SG	1:CYS38:SG
3	disulfide	sing	1:CYS30:SG	1:CYS51:SG

Source organism

Bos taurus

Exptl. method

NMR

Refine. method

simulated annealing, torsion angle dynamics

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 99.1 %, Completeness (bb): 98.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	99.1 % (321 of 324)	99.1 % (321 of 324)
Backbone	98.3 % (116 of 118)	98.3 % (116 of 118)
Sidechain	99.5 % (205 of 206)	99.5 % (205 of 206)
Aromatic	100.0 % (36 of 36)	100.0 % (36 of 36)
Methyl	100.0 % (22 of 22)	100.0 % (22 of 22)

1. pancreatic trypsin inhibitor

RPDFCLEPPY AGACRAAAAR YFYNAKAGLC QTFAYGACAA KRNNFKSAED CLRTCGGA

Show sample condition

Sample

Pressure 1 atm, Temperature 298 K, pH 2.9

#	Name	Isotope labeling	Type	Concentration
1	pancreatic trypsin inhibitor			3 mM
2	H2O			90 %
3	D2O			10 %

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Calculated from 10 models in PDB: 1LD6, Strand ID: A Detail

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Coupling constant

39 J values in 1 lists
Pressure 1 atm, Temperature 298 K, pH 2.9 Detail

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Pressure 1 atm, Temperature 298 K, pH 2.9

Experiment name 2D NOESY, 2D TOCSY, DQF-COSY

List #1 coupling_constant_set_1

Release date

2002-05-12

Citation

NMR structures of two variants of bovine pancreatic trypsin inhibitor (BPTI) reveal unexpected influence of mutations on protein structure and stability
Cierpicki, T., Otlewski, J.
J. Mol. Biol. (2002), 321, 647-658, PubMed 12206780 , DOI: , Abstract

Related entities 1. anneal10 2, : 1 : 25 : 356 entities Detail

Interaction partners 1. anneal10 2, : 8 interactors Detail

Experiments performed 3 experiments Detail