BMRB Entry 6963

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PDB ID: 2ddi
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR6963
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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: 1H Chemical Shift Assignments for the Second Kunitz domain of human WFIKKN1, Pro61 in cis- or trans- conformation PubMed: 16791741

Deposition date: 2006-01-30 Original release date: 2006-06-28

Authors: Liepinsh, Edvards; Otting, Gottfried

Citation: Liepinsh, Edvards; Nagy, Alinda; Trexler, Maria; Patthy, Laszlo; Otting, Gottfried. "Second Kunitz-type protease inhibitor domain of the human WFIKKN1 protein" J. Biomol. NMR 35, 73-78 (2006).

Assembly members:
second Kunitz domain, polymer, 70 residues, Formula weight is not available

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source: Production method: recombinant technology

Entity Sequences (FASTA):
second Kunitz domain: EAEAEFTDACVLPAVQGPCR GWEPRWAYSPLLQQCHPFVY GGCEGNGNNFHSRESCEDAC PVVDHHHHHH

Data sets:

assigned_chemical_shifts
- chem_shift_list_1

Data type	Count
1H chemical shifts	820

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Second Kunitz domain of human WFIKKN1, cis-conformer	1
2	Second Kunitz domain of human WFIKKN1, trans-conformer	1

Entities:

Entity 1, Second Kunitz domain of human WFIKKN1, cis-conformer 70 residues - Formula weight is not available

Asp8 in our numbering corresponds to Asp157 in the GB entry AF422194. Val62 in our numbering corresponds to Val411 in the GB entry AF422194. The first 7 and last 8 residues of our construct were not part of the natural amino acid sequence.

1	GLU	ALA	GLU	ALA	GLU	PHE	THR	ASP	ALA	CYS
2	VAL	LEU	PRO	ALA	VAL	GLN	GLY	PRO	CYS	ARG
3	GLY	TRP	GLU	PRO	ARG	TRP	ALA	TYR	SER	PRO
4	LEU	LEU	GLN	GLN	CYS	HIS	PRO	PHE	VAL	TYR
5	GLY	GLY	CYS	GLU	GLY	ASN	GLY	ASN	ASN	PHE
6	HIS	SER	ARG	GLU	SER	CYS	GLU	ASP	ALA	CYS
7	PRO	VAL	VAL	ASP	HIS	HIS	HIS	HIS	HIS	HIS

Samples:

sample_1: second Kunitz domain, none, 1.1 ± 0.1 mM

conditions_1: pH: 4.5; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
NOESY	sample_1	not available	conditions_1
TOCSY	sample_1	not available	conditions_1
DQF-COSY	sample_1	not available	conditions_1

Software:

No software information available

NMR spectrometers:

Bruker DMX-600 600 MHz
Varian Inova 800 800 MHz

1	GLU	ALA	GLU	ALA	GLU	PHE	THR	ASP	ALA	CYS
2	VAL	LEU	PRO	ALA	VAL	GLN	GLY	PRO	CYS	ARG
3	GLY	TRP	GLU	PRO	ARG	TRP	ALA	TYR	SER	PRO
4	LEU	LEU	GLN	GLN	CYS	HIS	PRO	PHE	VAL	TYR
5	GLY	GLY	CYS	GLU	GLY	ASN	GLY	ASN	ASN	PHE
6	HIS	SER	ARG	GLU	SER	CYS	GLU	ASP	ALA	CYS
7	PRO	VAL	VAL	ASP	HIS	HIS	HIS	HIS	HIS	HIS

1	GLU	ALA	GLU	ALA	GLU	PHE	THR	ASP	ALA	CYS
2	VAL	LEU	PRO	ALA	VAL	GLN	GLY	PRO	CYS	ARG
3	GLY	TRP	GLU	PRO	ARG	TRP	ALA	TYR	SER	PRO
4	LEU	LEU	GLN	GLN	CYS	HIS	PRO	PHE	VAL	TYR
5	GLY	GLY	CYS	GLU	GLY	ASN	GLY	ASN	ASN	PHE
6	HIS	SER	ARG	GLU	SER	CYS	GLU	ASP	ALA	CYS
7	PRO	VAL	VAL	ASP	HIS	HIS	HIS	HIS	HIS	HIS

1	GLU	ALA	GLU	ALA	GLU	PHE	THR	ASP	ALA	CYS
2	VAL	LEU	PRO	ALA	VAL	GLN	GLY	PRO	CYS	ARG
3	GLY	TRP	GLU	PRO	ARG	TRP	ALA	TYR	SER	PRO
4	LEU	LEU	GLN	GLN	CYS	HIS	PRO	PHE	VAL	TYR
5	GLY	GLY	CYS	GLU	GLY	ASN	GLY	ASN	ASN	PHE
6	HIS	SER	ARG	GLU	SER	CYS	GLU	ASP	ALA	CYS
7	PRO	VAL	VAL	ASP	HIS	HIS	HIS	HIS	HIS	HIS