BMRB: 5785

Global Orientation of Bound MMP-3 and N-TIMP-1 in Solution via Residual Dipolar Couplings

Authors

Arumugam, S., Van Doren, S.R.

Assembly

Matrix MetalloProteinase-3 in complex with N-TIMP-1

Entity

1. Matrix MetalloProteinases-3 or stromelysin 1 (polymer, Thiol state: not present), 173 monomers, 19394.35 Da Detail

FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DEQWTKDTTG TNLFLVAAHQ IGHSLGLFHS ANTEALMYPL YHSLTDLTRF RLSQDDINGI QSLYGPPPDS PET

2. N-terminal domain of Tissue Inhibitor of MatrixmetalloProteinases-1 (polymer, Thiol state: all disulfide bound), 126 monomers, 14252.16 Da Detail

CTCVPPHPQT AFCNSDLVIR AKFVGTPEVN QTTLYQRYEI KMTKMYKGFQ ALGDAADIRF VYTPAMESVC GYFHRSHNRS EEFLIAGKLQ DGLLHITTCS FVAPWNSLSL AQRRGFTKTY TVGCEE

3. CA (non-polymer), 40.078 × 3 Da
4. ZN (non-polymer), 65.409 × 2 Da

Total weight

33897.56 Da

Max. entity weight

19394.35 Da

Entity Connection

disulfide 3 Detail

---

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	2:CYS1:SG	2:CYS70:SG
2	disulfide	sing	2:CYS3:SG	2:CYS99:SG
3	disulfide	sing	2:CYS13:SG	2:CYS124:SG

Source organism

Homo sapiens

Exptl. method

NMR

Refine. method

RIGID BODY MINIMIZATION FOLLOWED BY RESTRAINED SIMULATED ANNEALING

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 57.9 %, Completeness: 36.6 %, Completeness (bb): 46.2 % Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	36.6 % (1268 of 3467)	33.5 % (599 of 1786)	38.0 % (523 of 1378)	48.2 % (146 of 303)
Backbone	46.2 % (811 of 1754)	45.6 % (273 of 599)	44.9 % (393 of 876)	52.0 % (145 of 279)
Sidechain	28.2 % (561 of 1991)	27.5 % (326 of 1187)	30.0 % (234 of 780)	4.2 % (1 of 24)
Aromatic	1.0 % (4 of 388)	2.1 % (4 of 194)	0.0 % (0 of 190)	0.0 % (0 of 4)
Methyl	51.0 % (159 of 312)	51.3 % (80 of 156)	50.6 % (79 of 156)

1. Matrix MetalloProteinases-3 or stromelysin 1

FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DEQWTKDTTG TNLFLVAAHQ IGHSLGLFHS ANTEALMYPL YHSLTDLTRF RLSQDDINGI QSLYGPPPDS PET

2. N-terminal domain of Tissue Inhibitor of MatrixmetalloProteinases-1

CTCVPPHPQT AFCNSDLVIR AKFVGTPEVN QTTLYQRYEI KMTKMYKGFQ ALGDAADIRF VYTPAMESVC GYFHRSHNRS EEFLIAGKLQ DGLLHITTCS FVAPWNSLSL AQRRGFTKTY TVGCEE

Show sample condition

Sample #1

Temperature 310 (±1) K, pH 6.6 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	Matrix MetalloProteinases-3 or stromelysin 1	[U-98% 15N]		0.8 mM
2	N-terminal domain of Tissue Inhibitor of MatrixmetalloProteinases-1			0.8 mM

Sample #2

Temperature 310 (±1) K, pH 6.6 (±0.1)

#	Name	Isotope labeling	Type	Concentration
3	Matrix MetalloProteinases-3 or stromelysin 1	[U-98% 13C; U-98% 15N]		0.8 mM
4	N-terminal domain of Tissue Inhibitor of MatrixmetalloProteinases-1			0.8 mM

Sample #3

Temperature 310 (±1) K, pH 6.6 (±0.1)

#	Name	Isotope labeling	Type	Concentration
5	Matrix MetalloProteinases-3 or stromelysin 1	[U-96% 2H]		0.6 mM
6	N-terminal domain of Tissue Inhibitor of MatrixmetalloProteinases-1			0.6 mM

Hide sample codition

LACS Plot; CA

Referencing offset: 0.44 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

Hide chemical shift referencing parameters

LACS Plot; CB

Referencing offset: 0.44 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

Hide chemical shift referencing parameters

LACS Plot; HA

Referencing offset: 0.05 ppm, Outliers: 1 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

Hide chemical shift referencing parameters

LACS Plot; CO

Referencing offset: 0.14 ppm, Outliers: 4 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

Hide chemical shift referencing parameters

Protein Blocks Logo

Calculated from 1 models in PDB: 1OO9, Strand ID: A, B Detail

---

Release date

2004-03-14

Citation 1

Global orientation of bound MMP-3 and N-TIMP-1 in solution via residual dipolar couplings
Arumugam, S., Van Doren, S.R.
Biochemistry (2003), 42, 7950-7958, PubMed 12834347 , DOI 10.1021/bi034545s , Abstract

Show more 1 citaion

Citation 2

TIMP-1 contact sites and perturbations of stromelysin 1 mapped by NMR and a paramagnetic surface probe
Arumugam, S., Hemme, C.L., Yoshida, N., Suzuki, K., Nagase, H., Berjanskii, M., Wu, B., Van Doren, S.R.
Biochemistry (1998), 37, 9650-9657, PubMed 9657677 , DOI 10.1021/bi980128h , Abstract

Hide non-primary 1 citaion

Entries sharing articles BMRB: 1, Swiss-Prot: 1 entries Detail

Related entities 1. Matrix MetalloProteinases-3 or stromelysin 1, : 1 : 90 entities Detail

Related entities 2. N-terminal domain of Tissue Inhibitor of MatrixmetalloProteinases-1, : 1 : 5 : 4 : 56 entities Detail

Interaction partners 2. N-terminal domain of Tissue Inhibitor of MatrixmetalloProteinases-1, : 6 interactors Detail

Experiments performed 1 experiments Detail