BMRB Entry 15120

Title:
SOLUTION STRUCTURE OF MATRIX METALLOPROTEINASE 3 (MMP-3) IN THE PRESENCE OF N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID (NNGH)
Deposition date:
2007-01-30
Original release date:
2007-10-17
Authors:
Alcaraz, Luis; 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
NGH, 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

Data sets:
Data typeCount
13C chemical shifts336
15N chemical shifts155
1H chemical shifts883

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1MMP31
2ZINC ION, 12
3ZINC ION, 22
4CALCIUM ION, 13
5CALCIUM ION, 23
6NNGH4

Entities:

Entity 1, MMP3 161 residues - 18053.283 Da.

1   GLYILEPROLYSTRPARGLYSTHRHISLEU
2   THRTYRARGILEVALASNTYRTHRPROASP
3   LEUPROLYSASPALAVALASPSERALAVAL
4   GLULYSALALEULYSVALTRPGLUGLUVAL
5   THRPROLEUTHRPHESERARGLEUTYRGLU
6   GLYGLUALAASPILEMETILESERPHEALA
7   VALARGGLUHISGLYASPPHETYRPROPHE
8   ASPGLYPROGLYASNVALLEUALAHISALA
9   TYRALAPROGLYPROGLYILEASNGLYASP
10   ALAHISPHEASPASPASPGLUGLNTRPTHR
11   LYSASPTHRTHRGLYTHRASNLEUPHELEU
12   VALALAALAHISGLUILEGLYHISSERLEU
13   GLYLEUPHEHISSERALAASNTHRGLUALA
14   LEUMETTYRPROLEUTYRHISSERLEUTHR
15   ASPLEUTHRARGPHEARGLEUSERGLNASP
16   ASPILEASNGLYILEGLNSERLEUTYRGLY
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

Entity 4, NNGH - Formula weight is not available

1   NGH

Samples:

unlabelled: MMP3 1 mM; TRIS 20 mM; sodium chloride 300 mM; ZnCl2 0.1 mM; CaCl2 5 mM

13C_15N: MMP3, [U-98% 13C; U-98% 15N], 1 mM; TRIS 20 mM; sodium chloride 300 mM; ZnCl2 0.1 mM; CaCl2 5 mM

15N: MMP3, [U-99% 15N], 1 mM; TRIS 20 mM; sodium chloride 300 mM; ZnCl2 0.1 mM; CaCl2 5 mM

sample_conditions_1: ionic strength: 0.32 M; pH: 8; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYunlabelledisotropicsample_conditions_1
2D 1H-15N HSQC15Nisotropicsample_conditions_1
2D 1H-13C HSQC13C_15Nisotropicsample_conditions_1
3D CBCA(CO)NH13C_15Nisotropicsample_conditions_1
3D HNCACB13C_15Nisotropicsample_conditions_1
3D (H)CCH-TOCSY13C_15Nisotropicsample_conditions_1
3D 1H-15N NOESY15Nisotropicsample_conditions_1
3D 1H-13C NOESY13C_15Nisotropicsample_conditions_1
3D HNCA13C_15Nisotropicsample_conditions_1
3D HN(CO)CA13C_15Nisotropicsample_conditions_1
Filtered NOESY13C_15Nisotropicsample_conditions_1
3D HNHA13C_15Nisotropicsample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection

XEASY, Bartels et al. - data analysis

CARA v1.2, Keller and Wuthrich - data analysis

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

AMBER v8, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll - refinement

SPARKY v3.110, Goddard - chemical shift assignment, data analysis

CSI v2.0, Wishart, D.S. and B.D. Sykes - structure solution

NMR spectrometers:

  • Bruker Avance 900 MHz
  • Bruker Avance 800 MHz
  • Bruker Avance 500 MHz

Related Database Links:

BMRB 15395 15396 4173 4364 4365 4366
PDB
DBJ BAD97003 BAD97011 BAG36115
EMBL CAA28859
GB AAA00036 AAA36321 AAB36942 AAD45887 AAH69676
REF NP_002413 XP_002822450 XP_003253099 XP_003828425 XP_004052086
SP P08254
AlphaFold P08254

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