BMRB: 5276

NMR Structure of the Domain-I of the Kazal-type Thrombin Inhibitor Dipetalin

Authors

Schlott, B., Wohnert, J., Icke, C., Hartmann, M., Ramachandran, R., Guhrs, K., Glusa, E., Flemming, J., Gorlach, M., Grosse, F., Ohlenschlager, O.

Assembly

DIPETALIN

Entity

1. DIPETALIN (polymer, Thiol state: all disulfide bound), 55 monomers, 6082.603 Da Detail

FQGNPCECPR ALHRVCGSDG NTYSNPCMLT CAKHEGNPDL VQVHEGPCDE HDHDF

Formula weight

6082.603 Da

Entity Connection

disulfide 3 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS6:SG	1:CYS31:SG
2	disulfide	sing	1:CYS8:SG	1:CYS27:SG
3	disulfide	sing	1:CYS16:SG	1:CYS48:SG

Source organism

Dipetalogaster maximus

Exptl. method

NMR

Refine. method

distance geometry/simulated annealing

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete

Sequence coverage: 96.4 %, Completeness: 87.3 %, Completeness (bb): 92.5 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	87.3 % (514 of 589)	89.6 % (275 of 307)	82.3 % (186 of 226)	94.6 % (53 of 56)
Backbone	92.5 % (296 of 320)	95.5 % (105 of 110)	90.0 % (144 of 160)	94.0 % (47 of 50)
Sidechain	83.4 % (266 of 319)	86.3 % (170 of 197)	77.6 % (90 of 116)	100.0 % (6 of 6)
Aromatic	4.2 % (2 of 48)	8.3 % (2 of 24)	0.0 % (0 of 24)
Methyl	100.0 % (32 of 32)	100.0 % (16 of 16)	100.0 % (16 of 16)

1. DIPETALIN

FQGNPCECPR ALHRVCGSDG NTYSNPCMLT CAKHEGNPDL VQVHEGPCDE HDHDF

Show sample condition

Sample #1

Pressure 1 atm, Temperature 288 K, pH 6.68

#	Name	Isotope labeling	Type	Concentration
1	DIPETALIN	[U-15N]		1 mM
2	phosphate buffer			50 mM
3	NaCl			100 mM
4	EDTA			0.1 mM
5	D2O			6 %
6	H2O			94 %

Sample #2

Pressure 1 atm, Temperature 288 K, pH 6.68

#	Name	Isotope labeling	Type	Concentration
7	DIPETALIN	[U-15N; U-13C]		1.37 mM
8	phosphate buffer			50 mM
9	NaCl			100 mM
10	EDTA			0.1 mM
11	D2O			6 %
12	H2O			94 %

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LACS Plot; CA

Referencing offset: 1.22 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	DIOXANE	methylene carbons	67.8 ppm	external	direct	1.0
1H	DSS	methyl protons	0.0 ppm	external	direct	1.0
15N	NH4Cl	nitrogen	24.93 ppm	external	direct	1.0

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LACS Plot; CB

Referencing offset: 1.22 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	DIOXANE	methylene carbons	67.8 ppm	external	direct	1.0
1H	DSS	methyl protons	0.0 ppm	external	direct	1.0
15N	NH4Cl	nitrogen	24.93 ppm	external	direct	1.0

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LACS Plot; HA

Referencing offset: 0.15 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DIOXANE	methylene carbons	67.8 ppm	external	direct	1.0
1H	DSS	methyl protons	0.0 ppm	external	direct	1.0
15N	NH4Cl	nitrogen	24.93 ppm	external	direct	1.0

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LACS Plot; CO

Referencing offset: 1.51 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	DIOXANE	methylene carbons	67.8 ppm	external	direct	1.0
1H	DSS	methyl protons	0.0 ppm	external	direct	1.0
15N	NH4Cl	nitrogen	24.93 ppm	external	direct	1.0

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Protein Blocks Logo

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

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Coupling constant

50 J values in 1 lists
Pressure 1 atm, Temperature 288 K, pH 6.68 Detail

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Pressure 1 atm, Temperature 288 K, pH 6.68

Experiment name 3D 15N-separated NOESY, 3D 13C-separated NOESY, HNHA

List #1 coupling_constant_set_1

Release date

2002-02-05

Citation

Interaction of Kazal-type inhibitor domains with serine proteinases: biochemical and structural studies
Schlott, B., Wohnert, J., Icke, C., Hartmann, M., Ramachandran, R., Guhrs, K., Glusa, E., Flemming, J., Gorlach, M., Grosse, F., Ohlenschlager, O.
J. Mol. Biol. (2002), 318, 533-546, PubMed 12051857 , DOI 10.1016/S0022-2836(02)00014-1 , Abstract

Related entities 1. DIPETALIN, : 1 : 1 : 92 entities Detail

Experiments performed 3 experiments Detail