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BMRB: 15372

2JTO

Solution Structure of the Tick Carboxypeptidase Inhibitor

Authors

Pantoja-Uceda, D., Blanco, F.

Assembly

TCI monomer

Entity

1. TCI monomer (polymer, Thiol state: all disulfide bound), 75 monomers, 7935.021 Da Detail

NECVSKGFGC LPQSDCPQEA RLSYGGCSTV CCDLSKLTGC KGKGGECNPL DRQCKELQAE SASCGKGQKC CVWLH

Formula weight

7935.021 Da

Entity Connection

disulfide 6 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS31:SG
2	disulfide	sing	1:CYS10:SG	1:CYS27:SG
3	disulfide	sing	1:CYS16:SG	1:CYS32:SG
4	disulfide	sing	1:CYS40:SG	1:CYS70:SG
5	disulfide	sing	1:CYS47:SG	1:CYS64:SG
6	disulfide	sing	1:CYS54:SG	1:CYS71:SG

Source organism

Rhipicephalus bursa

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 92.4 %, Completeness (bb): 97.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.4 % (743 of 804)	95.0 % (402 of 423)	87.0 % (262 of 301)	98.8 % (79 of 80)
Backbone	97.1 % (431 of 444)	98.7 % (155 of 157)	94.9 % (204 of 215)	100.0 % (72 of 72)
Sidechain	87.8 % (373 of 425)	92.9 % (247 of 266)	78.8 % (119 of 151)	87.5 % (7 of 8)
Aromatic	50.0 % (17 of 34)	94.1 % (16 of 17)	0.0 % (0 of 16)	100.0 % (1 of 1)
Methyl	88.0 % (44 of 50)	100.0 % (25 of 25)	76.0 % (19 of 25)

1. TCI

NECVSKGFGC LPQSDCPQEA RLSYGGCSTV CCDLSKLTGC KGKGGECNPL DRQCKELQAE SASCGKGQKC CVWLH

Show sample condition

Sample #1

Pressure 1 atm, Temperature 298.0 K, pH 5.6

#	Name	Isotope labeling	Type	Concentration
1	TCI	natural abundance		0.76 mM

Sample #2

Pressure 1 atm, Temperature 298.0 K, pH 5.6

#	Name	Isotope labeling	Type	Concentration
2	TCI	[U-100% 15N]		0.7 mM

Sample #3

Pressure 1 atm, Temperature 298.0 K, pH 5.6

#	Name	Isotope labeling	Type	Concentration
3	TCI	[U-100% 13C; U-100% 15N]		0.1 mM

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: 0.33 ppm, Outliers: 2 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: 0.33 ppm, Outliers: 2 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: -0.04 ppm, Outliers: 5 Detail

LACS Plot; CO

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: 0.31 ppm, Outliers: 5 Detail

Release date

2008-06-24

Citation

The NMR structure and dynamics of the two-domain tick carboxypeptidase inhibitor reveal flexibility in its free form and stiffness upon binding to human carboxypeptidase B
Pantoja-Uceda, D., Arolas, J., Garcia, P., Lopez-Hernandez, E., Padro, D., Aviles, F., Blanco, F.
Biochemistry (2008), 47, 7066-7078, PubMed 18558717 , DOI 10.1021/bi800403m , Abstract

Related entities 1. TCI monomer, : 1 : 4 : 3 : 3 entities Detail

Experiments performed 17 experiments Detail

1 2D 1H-1H NOESY