BMRB: 16150

NMR assignment of jerdostatin mutant R24K from Trimeresurus jerdonii

Authors

Carbajo, R.J., Sanz, L., Mosulen, S., Calvete, J., Pineda-Lucena, A.

Assembly

jerdostatin R24K

Entity

1. jerdostatin R24K (polymer, Thiol state: all disulfide bound), 46 monomers, 4877.541 Da Detail

AMDCTTGPCC RQCKLKPAGT TCWKTSVSSH YCTGRSCECP SYPGNG

Formula weight

4877.541 Da

Entity Connection

disulfide 4 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	1:CYS13:SG
2	disulfide	sing	1:CYS9:SG	1:CYS32:SG
3	disulfide	sing	1:CYS10:SG	1:CYS37:SG
4	disulfide	sing	1:CYS22:SG	1:CYS39:SG

Source organism

Protobothrops jerdonii

Exptl. method

solution NMR

Refine. method

CNS

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 85.1 %, Completeness (bb): 80.2 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	85.1 % (406 of 477)	97.6 % (242 of 248)	65.2 % (120 of 184)	97.8 % (44 of 45)
Backbone	80.2 % (215 of 268)	96.8 % (90 of 93)	63.2 % (84 of 133)	97.6 % (41 of 42)
Sidechain	92.0 % (230 of 250)	98.1 % (152 of 155)	81.5 % (75 of 92)	100.0 % (3 of 3)
Aromatic	53.1 % (17 of 32)	100.0 % (16 of 16)	0.0 % (0 of 15)	100.0 % (1 of 1)
Methyl	95.8 % (23 of 24)	91.7 % (11 of 12)	100.0 % (12 of 12)

1. jerdostatin R24K

AMDCTTGPCC RQCKLKPAGT TCWKTSVSSH YCTGRSCECP SYPGNG

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 300 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	jerdostatin R24K	[U-100% 15N]		0.5 mM
2	D2O	natural abundance		10 %
3	H2O	natural abundance		90 %

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LACS Plot; CA

Referencing offset: -0.13 ppm, Outliers: 2 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.13 ppm, Outliers: 2 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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LACS Plot; HA

Referencing offset: 0.03 ppm, Outliers: 4 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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Protein Blocks Logo

Calculated from 42 models in PDB: 2W9U, Strand ID: A Detail

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Release date

2015-07-23

Citation

NMR structure and dynamics of recombinant wild type and mutated jerdostatin, a selective inhibitor of integrin α1β1
Carbajo, R.J., Sanz, L., Mosulen, S., Perez, A., Marcinkiewicz, C., Pineda-Lucena, A., Calvete, J.J.
Proteins (2011), 79, 2530-2542, PubMed 21656569 , DOI 10.1002/prot.23076 , Abstract

Related entities 1. jerdostatin R24K, : 1 : 1 : 1 : 207 entities Detail

Experiments performed 4 experiments Detail