BMRB Entry 5276

Name: NMR Structure of the Domain-I of the Kazal-type Thrombin Inhibitor Dipetalin
Published: 2004-07-12

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PDB ID: 1kma
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR5276
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

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

Deposition date:

2002-02-06

Original release date:

2004-07-12

Authors:

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

Citation:

Citation: Schlott, B.; Wohnert, J.; Icke, C.; Hartmann, M.; Ramachandran, R.; Guhrs, K-H.; Glusa, E.; Flemming, J.; Gorlach, M.; Grosse, F.; Ohlenschlager, O.. "Interaction of Kazal-type Inhibitor Domains with Serine Proteinases: Biochemical and Structural Studies" J. Mol. Biol. 318, 533-546 (2002).
PubMed: 12051857

Assembly members:

Assembly members:
DIPETALIN, polymer, 55 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Dipetalogaster maximus Taxonomy ID: 72496 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Dipetalogaster maximus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pMEX6

Entity Sequences (FASTA):

Entity Sequences (FASTA):
DIPETALIN: FQGNPCECPRALHRVCGSDG NTYSNPCMLTCAKHEGNPDL VQVHEGPCDEHDHDF

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1
coupling_constants
- coupling_constant_set_1

Data type	Count
13C chemical shifts	183
15N chemical shifts	53
1H chemical shifts	303
coupling constants	50

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	DIPETALIN	1

Entities:

Entity 1, DIPETALIN 55 residues - Formula weight is not available

1

PHE

GLN

GLY

ASN

PRO

CYS

GLU

CYS

PRO

ARG

2

ALA

LEU

HIS

ARG

VAL

CYS

GLY

SER

ASP

GLY

3

ASN

THR

TYR

SER

ASN

PRO

CYS

MET

LEU

THR

4

CYS

ALA

LYS

HIS

GLU

GLY

ASN

PRO

ASP

LEU

5

VAL

GLN

VAL

HIS

GLU

GLY

PRO

CYS

ASP

GLU

6

HIS

ASP

HIS

ASP

PHE

Samples:

sample_1: DIPETALIN, [U-15N], 1 mM; phosphate buffer 50 mM; NaCl 100 mM; EDTA 0.1 mM; D2O 6%; H2O 94%

sample_2: DIPETALIN, [U-15N; U-13C], 1.37 mM; phosphate buffer 50 mM; NaCl 100 mM; EDTA 0.1 mM; D2O 6%; H2O 94%

sample_cond_1: pH: 6.68; pressure: 1 atm; temperature: 288 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D 15N-separated NOESY	not available	not available	not available
3D 13C-separated NOESY	not available	not available	not available
HNHA	not available	not available	not available

Software:

DYANA v1.5 - structure solution

OPAL v2.6 - refinement

NMR spectrometers:

Varian INOVA 600 MHz