BMRB Entry 15396

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PDB ID: 2jt6
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR15396
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

SOLUTION STRUCTURE OF MATRIX METALLOPROTEINASE 3 (MMP-3) IN THE PRESENCE OF 3-4'-CYANOBYPHENYL-4-YLOXY)-N-HDYDROXYPROPIONAMIDE (MMP-3 INHIBITOR VII)

Deposition date:

2007-07-20

Original release date:

2008-03-13

Authors:

Alcaraz, Luis A.; Banci, Lucia; Bertini, Ivano; Cantini, Francesca; Donaire, Antonio; Gonnelli, Leonardo

Citation:

Citation: Alcaraz, Luis; Banci, Lucia; Bertini, Ivano; Cantini, Francesca; Donaire, Antonio; Gonnelli, Leonardo. "Matrix metalloproteinase-inhibitor interaction: the solution structure of the catalytic domain of human matrix metalloproteinase-3 with different inhibitors." J. Biol. Inorg. Chem. 12, 1197-1206 (2007).
PubMed: 17710450

Assembly members:

Assembly members:
MMP3, polymer, 161 residues, 18053.283 Da.
ZN, non-polymer, Formula weight is not available
CA, non-polymer, Formula weight is not available

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: pET21A

Entity Sequences (FASTA):

Entity Sequences (FASTA):
MMP3: GIPKWRKTHLTYRIVNYTPD LPKDAVDSAVEKALKVWEEV TPLTFSRLYEGEADIMISFA VREHGDDYPFDGPGNVLAHA YAPGPGINGDAHFDDDEQWT KDTTGTNLFLVAAHEIGHSL GLFHSANTEALMYPLYHSLT DLTRFRLSQDDINGIQSLYG P

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
15N chemical shifts	150
1H chemical shifts	150

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MMP3	1
2	ZINC ION 1	2
3	ZINC ION 2	2
4	CALCIUM ION 1	3
5	CALCIUM ION 2	3

Entities:

Entity 1, MMP3 161 residues - 18053.283 Da.

1

GLY

ILE

PRO

LYS

TRP

ARG

LYS

THR

HIS

LEU

2

THR

TYR

ARG

ILE

VAL

ASN

TYR

THR

PRO

ASP

3

LEU

PRO

LYS

ASP

ALA

VAL

ASP

SER

ALA

VAL

4

GLU

LYS

ALA

LEU

LYS

VAL

TRP

GLU

VAL

5

THR

PRO

LEU

THR

PHE

SER

ARG

LEU

TYR

GLU

6

GLY

GLU

ALA

ASP

ILE

MET

ILE

SER

PHE

ALA

7

VAL

ARG

GLU

HIS

GLY

ASP

TYR

PRO

PHE

8

ASP

GLY

PRO

GLY

ASN

VAL

LEU

ALA

HIS

ALA

9

TYR

ALA

PRO

GLY

PRO

GLY

ILE

ASN

GLY

ASP

10

ALA

HIS

PHE

ASP

GLU

GLN

TRP

THR

11

LYS

ASP

THR

GLY

THR

ASN

LEU

PHE

LEU

12

VAL

ALA

HIS

GLU

ILE

GLY

HIS

SER

LEU

13

GLY

LEU

PHE

HIS

SER

ALA

ASN

THR

GLU

ALA

14

LEU

MET

TYR

PRO

LEU

TYR

HIS

SER

LEU

THR

15

ASP

LEU

THR

ARG

PHE

ARG

LEU

SER

GLN

ASP

16

ASP

ILE

ASN

GLY

ILE

GLN

SER

LEU

TYR

GLY

17

PRO

Entity 2, ZINC ION 1 - Formula weight is not available

1

ZN

Entity 3, CALCIUM ION 1 - Formula weight is not available

1

CA

Samples:

sample_1: MMP3, [U-98% 15N], 1 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 300 mM; pH: 8; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1

Software:

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

AUTODOCK v3.0, Morris, Goodsell, Huey, Lindstorm, Hart, Kurowski, Halliday, Belew, Olson - refinement

SPARKY, Goddard - data analysis

NMR spectrometers:

Bruker Avance 900 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks