BMRB Entry 4327

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR4327

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

1H, 13C, and 15N Resonance Assignment and Secondary Structure of the N-terminal Inhibitory Domain of Human Tissue Inhibitor of Metalloproteinases-1

Deposition date:

1999-03-25

Original release date:

1999-10-26

Authors:

Wu, Bin; Arumugam, S.; Huang, Wen; Brew, Keith; Van Doren, Steven

Citation:

Citation: Wu, Bin; Arumugam, S.; Huang, Wen; Brew, Keith; Van Doren, Steven. "1H, 13C and 15N Resonance Assignment and Secondary Structure of the N-terminal Inhibitory Domain of Human Tissue Inhibitor of Metalloproteinases-1" J. Biomol. NMR 14, 289-290 (1999).

Assembly members:

Assembly members:
N-terminal inhibitory domain of human tissue inhibitor of metalloproteinases-1, polymer, 126 residues, 14236 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET3a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
N-terminal inhibitory domain of human tissue inhibitor of metalloproteinases-1: CTCVPPHPQTAFCNSDLVIR AKFVGTPEVNQTTLYQRYEI KMTKMYKGFQALGDAADIRF VYTPAMESVCGYFHRSHNRS EEFLIAGKLQDGLLHITTCS FVAPWNSLSLAQRRGFTKTY TVGCEE

Data sets:

assigned_chemical_shifts
- human_N-TIMP-1_free

Data type	Count
13C chemical shifts	539
15N chemical shifts	122
1H chemical shifts	845

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	N-TIMP-1	1

Entities:

Entity 1, N-TIMP-1 126 residues - 14236 Da.

1

CYS

THR

CYS

VAL

PRO

HIS

PRO

GLN

THR

2

ALA

PHE

CYS

ASN

SER

ASP

LEU

VAL

ILE

ARG

3

ALA

LYS

PHE

VAL

GLY

THR

PRO

GLU

VAL

ASN

4

GLN

THR

LEU

TYR

GLN

ARG

TYR

GLU

ILE

5

LYS

MET

THR

LYS

MET

TYR

LYS

GLY

PHE

GLN

6

ALA

LEU

GLY

ASP

ALA

ASP

ILE

ARG

PHE

7

VAL

TYR

THR

PRO

ALA

MET

GLU

SER

VAL

CYS

8

GLY

TYR

PHE

HIS

ARG

SER

HIS

ASN

ARG

SER

9

GLU

PHE

LEU

ILE

ALA

GLY

LYS

LEU

GLN

10

ASP

GLY

LEU

HIS

ILE

THR

CYS

SER

11

PHE

VAL

ALA

PRO

TRP

ASN

SER

LEU

SER

LEU

12

ALA

GLN

ARG

GLY

PHE

THR

LYS

THR

TYR

13

THR

VAL

GLY

CYS

GLU

Samples:

15N-labeled_N-TIMP-1: N-terminal inhibitory domain of human tissue inhibitor of metalloproteinases-1, [U-15N], 0.5 – 0.6 mM; sodium acetate d3 20 mM; NaCl 150 mM; NaN3 1 mM; D2O 7%; H2O 93%

13C_15N-labeled_N-TIMP-1: N-terminal inhibitory domain of human tissue inhibitor of metalloproteinases-1, [U-13C; U-15N], 0.9 – 1.0 mM; sodium acetate d3 20 mM; NaCl 150 mM; NaN3 1 mM; D2O 7%; H2O 93%

16%_13C-labeled_N-TIMP-1: N-terminal inhibitory domain of human tissue inhibitor of metalloproteinases-1, [U-16% 13C], 0.4 – 0.5 mM; sodium acetate d3 20 mM; NaCl 150 mM; NaN3 1 mM; D2O 7%; H2O 93%

standard_conditions: ionic strength: 0.171 .; pH: 6.0 na; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
15N HSQC	not available	not available	standard_conditions
HNCA	not available	not available	standard_conditions
(HA)CA(CO)NH	not available	not available	standard_conditions
HN(CA)HA	not available	not available	standard_conditions
HN(CACO)NH	not available	not available	standard_conditions
HNCO	not available	not available	standard_conditions
CBCA(CO)NH	not available	not available	standard_conditions
CCA(CO)NH	not available	not available	standard_conditions
HCCH-TOCSY	not available	not available	standard_conditions
15N NOESY-HSQC	not available	not available	standard_conditions
time-shared NOESY-(13C,15N)-HSQC	not available	not available	standard_conditions
13C HSMQC-NOESY	not available	not available	standard_conditions
13C HSQC	not available	not available	standard_conditions
Nalorac 8 mm triple resonance probe with shieded	not available	not available	standard_conditions
z-gradient coil	not available	not available	standard_conditions

Software:

SYBYL TRIAD v6.2 or 6.3 - process and interpret NMR spectra

NMR spectrometers:

Bruker DRX 500 MHz

PDB	1D2B 1OO9 1UEA 2J0T 3MA2 3V96
DBJ	BAA01913 BAG34878 BAG52016
EMBL	CAA26443 CAA26902 CAG28566 CAG46779 CAH90650
GB	AAA52436 AAA63234 AAA99943 AAD14009 AAH00866
PIR	JC4303
PRF	1107278A 1308125A
REF	NP_001028111 NP_001125351 NP_003245 XP_003917687 XP_005593482
SP	P01033 P49061 Q5RC60 Q95KL9
AlphaFold	P01033 P49061 Q5RC60 Q95KL9