BMRB Entry 5099

Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR5099

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Title:
Backbone and side chain 1H, 13C, and 15N Chemical Shift Assignments for N-TIMP-1 in N-TIMP-1/MMP-3(E202Q) Complex
Deposition date:
2001-08-03
Original release date:
2003-05-20
Authors:
Arumugam, S.; Van Doren, Steven
Citation:

Citation: Arumugam, S.; Gao, G.; Patton, B.; Semenchenko, V.; Brew, K.; Van Doren, Steven. "Increased backbone mobility in Beta-barrel enhances entropy gain driving binding of N-TIMP-1 to MMP-3"  J. Mol. Biol. 327, 719-734 (2003).
PubMed: 12634064

Assembly members:

Assembly members:
N-terminus of Tissue Inhibitor of Metalloproteinases-1/Matrix MetalloProteinases-3(catalytic domain) complex, polymer, 126 residues, Formula weight is not available
Metalloproteinases-1/Matrix MetalloProteinase-3(catalytic domain, residue 83-255), polymer, 173 residues, Formula weight is not available
CA, non-polymer, 40.078 Da.
ZN, non-polymer, 65.409 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-terminus of Tissue Inhibitor of Metalloproteinases-1/Matrix MetalloProteinases-3(catalytic domain) complex: CTCVPPHPQTAFCNSDLVIR AKFVGTPEVNQTTLYQRYEI KMTKMYKGFQALGDAADIRF VYTPAMESVCGYFHRSHNRS EEFLIAGKLQDGLLHITTCS FVAPWNSLSLAQRRGFTKTY TVGCEE
Metalloproteinases-1/Matrix MetalloProteinase-3(catalytic domain, residue 83-255): FRTFPGIPKWRKTHLTYRIV NYTPDLPKDAVDSAVEKALK VWEEVTPLTFSRLYEGEADI MISFAVREHGDFYPFDGPGN VLAHAYAPGPGINGDAHFDD DEQWTKDTTGTNLFLVAAHQ IGHSLGLFHSANTEALMYPL YHSLTDLTRFRLSQDDINGI QSLYGPPPDSPET

Data sets:
Data typeCount
1H chemical shifts488
13C chemical shifts327
15N chemical shifts113

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1N-TIMP-1, inhibitor1
2MMP-3, metalloproteinase2
3CALCIUM (II) ION3
4ZINC (II) ION4

Entities:

Entity 1, N-TIMP-1, inhibitor 126 residues - Formula weight is not available

1   CYSTHRCYSVALPROPROHISPROGLNTHR
2   ALAPHECYSASNSERASPLEUVALILEARG
3   ALALYSPHEVALGLYTHRPROGLUVALASN
4   GLNTHRTHRLEUTYRGLNARGTYRGLUILE
5   LYSMETTHRLYSMETTYRLYSGLYPHEGLN
6   ALALEUGLYASPALAALAASPILEARGPHE
7   VALTYRTHRPROALAMETGLUSERVALCYS
8   GLYTYRPHEHISARGSERHISASNARGSER
9   GLUGLUPHELEUILEALAGLYLYSLEUGLN
10   ASPGLYLEULEUHISILETHRTHRCYSSER
11   PHEVALALAPROTRPASNSERLEUSERLEU
12   ALAGLNARGARGGLYPHETHRLYSTHRTYR
13   THRVALGLYCYSGLUGLU

Entity 2, MMP-3, metalloproteinase 173 residues - Formula weight is not available

1   PHEARGTHRPHEPROGLYILEPROLYSTRP
2   ARGLYSTHRHISLEUTHRTYRARGILEVAL
3   ASNTYRTHRPROASPLEUPROLYSASPALA
4   VALASPSERALAVALGLULYSALALEULYS
5   VALTRPGLUGLUVALTHRPROLEUTHRPHE
6   SERARGLEUTYRGLUGLYGLUALAASPILE
7   METILESERPHEALAVALARGGLUHISGLY
8   ASPPHETYRPROPHEASPGLYPROGLYASN
9   VALLEUALAHISALATYRALAPROGLYPRO
10   GLYILEASNGLYASPALAHISPHEASPASP
11   ASPGLUGLNTRPTHRLYSASPTHRTHRGLY
12   THRASNLEUPHELEUVALALAALAHISGLN
13   ILEGLYHISSERLEUGLYLEUPHEHISSER
14   ALAASNTHRGLUALALEUMETTYRPROLEU
15   TYRHISSERLEUTHRASPLEUTHRARGPHE
16   ARGLEUSERGLNASPASPILEASNGLYILE
17   GLNSERLEUTYRGLYPROPROPROASPSER
18   PROGLUTHR

Entity 3, CALCIUM (II) ION - Ca - 40.078 Da.

1   CA

Entity 4, ZINC (II) ION - Zn - 65.409 Da.

1   ZN

Samples:

sample_1: N-terminus of Tissue Inhibitor of Metalloproteinases-1/Matrix MetalloProteinases-3(catalytic domain) complex, [U-13C; U-15N], 0.66 mM; Metalloproteinases-1/Matrix MetalloProteinase-3(catalytic domain, residue 83-255) 0.66 mM; Tris, [U-2H], 20 mM; NaCl 125 mM; CaCl2 10 mM; NaN3 1 mM; ZnCl2 50 uM; D2O 7%; H2O 93%

sample_2: N-terminus of Tissue Inhibitor of Metalloproteinases-1/Matrix MetalloProteinases-3(catalytic domain) complex, [U-50% 2H; U-13C; U-15N], 0.52 mM; Metalloproteinases-1/Matrix MetalloProteinase-3(catalytic domain, residue 83-255) 0.52 mM; Tris, [U-2H], 20 mM; NaCl 125 mM; CaCl2 10 mM; NaN3 1 mM; ZnCl2 50 uM; D2O 7%; H2O 93%

sample_3: N-terminus of Tissue Inhibitor of Metalloproteinases-1/Matrix MetalloProteinases-3(catalytic domain) complex, [U-2H; U-13C; U-15N], 0.30 mM; Metalloproteinases-1/Matrix MetalloProteinase-3(catalytic domain, residue 83-255) 0.30 mM; Tris, [U-2H], 20 mM; NaCl 125 mM; CaCl2 10 mM; NaN3 1 mM; ZnCl2 50 uM; D2O 7%; H2O 93%

EX-COND-1: pH: 6.22; temperature: 307 K; ionic strength: 0.186 M

Experiments:

NameSampleSample stateSample conditions
2D 15N HSQCnot availablenot availableEX-COND-1
3D HNCAnot availablenot availableEX-COND-1
3D HN(CO)CAnot availablenot availableEX-COND-1
3D HNCOnot availablenot availableEX-COND-1
3D TROSY-HNCAnot availablenot availableEX-COND-1
NOESY-HSQCnot availablenot availableEX-COND-1

Software:

SYBYL TRIAD v6.2, 6.3, 6.6 - process NMR spectra, interpret NMR spectra

NMR spectrometers:

  • Bruker DRX 750 MHz
  • Bruker DRX 500 MHz
  • Varian Inova 600 MHz
  • Varian UnityPlus 720 MHz

Related Database Links:

BMRB 15120 15395 15396 4173 4364 4365 4366 5153 5231 5785 5231 5153 4366 4365 4364 4173 15396 15395 15120
PDB
DBJ BAD97003 BAD97011 BAG36115 BAG36115 BAD97011 BAD97003
EMBL CAA28859 CAA28859
GB AAA00036 AAA36321 AAB36942 AAD45887 AAH69676
REF NP_002413 XP_002822450 XP_003253099 XP_003828425 XP_004052086 XP_508723 XP_001154004 XP_001153941 NP_002413
SP P08254
SWISS-PROT P08254
GenBank AAH69676 AAD45887 AAB36942 AAA36321 AAA00036
AlphaFold P08254

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