BMRB: 6444

1H, 13C, and 15N Chemical Shift Assignments for MMP12

Authors

Bertini, I., Calderone, V., Cosenza, M., Fragai, M., Lee, Y., Luchinat, C., Mangani, S., Terni, B., Turano, P.

Assembly

MMP12

Entity

1. matrix metalloelastase (polymer, Thiol state: not present), 159 monomers, 17592.46 Da Detail

MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT GMADILVVFA RGAHGDDHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD IRGIQSLYG

2. NGH (non-polymer), 316.373 Da

Total weight

17908.834 Da

Max. entity weight

17592.46 Da

Source organism

Homo sapiens

Exptl. method

NMR

Refine. method

distance geometry, simulated annealing, torsion angle dynamics, residue dipolar couplings

Data set

assigned_chemical_shifts, RDCs

Chem. Shift Complete

Sequence coverage: 96.9 %, Completeness: 70.7 %, Completeness (bb): 76.6 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	70.7 % (1279 of 1808)	82.3 % (761 of 925)	50.3 % (361 of 718)	95.2 % (157 of 165)
Backbone	76.6 % (722 of 942)	94.0 % (311 of 331)	58.1 % (266 of 458)	94.8 % (145 of 153)
Sidechain	66.9 % (673 of 1006)	75.8 % (450 of 594)	52.7 % (211 of 400)	100.0 % (12 of 12)
Aromatic	32.0 % (73 of 228)	61.4 % (70 of 114)	0.0 % (0 of 111)	100.0 % (3 of 3)
Methyl	90.0 % (144 of 160)	98.8 % (79 of 80)	81.3 % (65 of 80)

1. matrix metalloelastase

MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT GMADILVVFA RGAHGDDHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD IRGIQSLYG

Show sample condition

Sample

Temperature 298.0 (±0.1) K, pH 7.20 (±0.02)

#	Name	Isotope labeling	Type	Concentration
1	matrix metalloelastase	[U-13C; U-15N]		0.9 mM
2	N-Isobutyl-N-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid			0.9 mM

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LACS Plot; CA

Referencing offset: 2.53 ppm, Outliers: 2 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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LACS Plot; CB

Referencing offset: 2.53 ppm, Outliers: 2 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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LACS Plot; HA

Referencing offset: 0.08 ppm, Outliers: 6 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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Protein Blocks Logo

Calculated from 20 models in PDB: 1YCM, Strand ID: A Detail

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RDC

111 RDC values in 1 lists
Field strength (¹H) 800 MHz, Temperature 298.0 (±0.1) K, pH 7.20 (±0.02) Detail

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Temperature 298.0 (±0.1) K, pH 7.20 (±0.02)

List #1 RDC_list_1, RDC code 1DHN, Field strength (¹H) 800 MHz

Release date

2005-04-11

Citation

Conformational variability of matrix metalloproteinases: beyond a single 3D structure
Bertini, I., Calderone, V., Cosenza, M., Fragai, M., Lee, Y., Luchinat, C., Mangani, S., Terni, B., Turano, P.
Proc. Natl. Acad. Sci. U. S. A. (2005), 102, 5334-5339, PubMed 15809432 , DOI 10.1073/pnas.0407106102 , Abstract

Related entities 1. matrix metalloelastase, : 1 : 33 : 4 : 49 : 192 entities Detail

Interaction partners 1. matrix metalloelastase, : 1 interactors Detail

Experiments performed 3 experiments Detail