BMRB Entry 5153
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR5153
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Title: Backbone dynamics of the N-TIMP-1 bound to MMP-3 catalytic domain
Deposition date: 2001-09-16 Original release date: 2003-01-29
Authors: Gao, Guanghua; Arumugam, Sengodagounder; Van Doren, Steven
Citation: Gao, Guanghua; Arumugam, Sengodagounder; Patton, Brian; Semenchenko, Valentyna; Brew, Keith; Van Doren, Steven. "Binding of the MMP-3 catalytic domain to N-TIMP-1 is driven by a large gain in entropy that includes modest contributions from the hydrophobic effect and the TIMP-1 backbone" J. Mol. Biol. ., .-..
Assembly members:
N-terminal domain of Tissue Inhibitor of Metalloproteinases-1, polymer, 126 residues, Formula weight is not available
MatrixMetalloProteinases-3(catalytic domain), polymer, 173 residues, Formula weight is not available
CA, non-polymer, 40.078 Da.
ZN, non-polymer, 65.409 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology
Entity Sequences (FASTA):
N-terminal domain of Tissue Inhibitor of Metalloproteinases-1: CTCVPPHPQTAFCNSDLVIR
AKFVGTPEVNQTTLYQRYEI
KMTKMYKGFQALGDAADIRF
VYTPAMESVCGYFHRSHNRS
EEFLIAGKLQDGLLHITTCS
FVAPWNSLSLAQRRGFTKTY
TVGCEE
MatrixMetalloProteinases-3(catalytic domain): FRTFPGIPKWRKTHLTYRIV
NYTPDLPKDAVDSAVEKALK
VWEEVTPLTFSRLYEGEADI
MISFAVREHGDFYPFDGPGN
VLAHAYAPGPGINGDAHFDD
DEQWTKDTTGTNLFLVAAHQ
IGHSLGLFHSANTEALMYPL
YHSLTDLTRFRLSQDDINGI
QSLYGPPPDSPET
- assigned_chemical_shifts
- order_parameters
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
- heteronucl_NOEs
| Data type | Count |
| T1 relaxation values | 85 |
| T2 relaxation values | 85 |
| order parameters | 86 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | N-TIMP-1, inhibitor | 1 |
| 2 | MMP-3, metalloproteinase | 2 |
| 3 | CALCIUM (II) ION, I | 3 |
| 4 | CALCIUM (II) ION, II | 3 |
| 5 | CALCIUM (II) ION, III | 3 |
| 6 | ZINC (II) ION, I | 4 |
| 7 | ZINC (II) ION, II | 4 |
Entities:
Entity 1, N-TIMP-1, inhibitor 126 residues - Formula weight is not available
| 1 | CYS | THR | CYS | VAL | PRO | PRO | HIS | PRO | GLN | THR | ||||
| 2 | ALA | PHE | CYS | ASN | SER | ASP | LEU | VAL | ILE | ARG | ||||
| 3 | ALA | LYS | PHE | VAL | GLY | THR | PRO | GLU | VAL | ASN | ||||
| 4 | GLN | THR | THR | LEU | TYR | GLN | ARG | TYR | GLU | ILE | ||||
| 5 | LYS | MET | THR | LYS | MET | TYR | LYS | GLY | PHE | GLN | ||||
| 6 | ALA | LEU | GLY | ASP | ALA | ALA | ASP | ILE | ARG | PHE | ||||
| 7 | VAL | TYR | THR | PRO | ALA | MET | GLU | SER | VAL | CYS | ||||
| 8 | GLY | TYR | PHE | HIS | ARG | SER | HIS | ASN | ARG | SER | ||||
| 9 | GLU | GLU | PHE | LEU | ILE | ALA | GLY | LYS | LEU | GLN | ||||
| 10 | ASP | GLY | LEU | LEU | HIS | ILE | THR | THR | CYS | SER | ||||
| 11 | PHE | VAL | ALA | PRO | TRP | ASN | SER | LEU | SER | LEU | ||||
| 12 | ALA | GLN | ARG | ARG | GLY | PHE | THR | LYS | THR | TYR | ||||
| 13 | THR | VAL | GLY | CYS | GLU | GLU |
Entity 2, MMP-3, metalloproteinase 173 residues - Formula weight is not available
| 1 | PHE | ARG | THR | PHE | PRO | GLY | ILE | PRO | LYS | TRP | ||||
| 2 | ARG | LYS | THR | HIS | LEU | THR | TYR | ARG | ILE | VAL | ||||
| 3 | ASN | TYR | THR | PRO | ASP | LEU | PRO | LYS | ASP | ALA | ||||
| 4 | VAL | ASP | SER | ALA | VAL | GLU | LYS | ALA | LEU | LYS | ||||
| 5 | VAL | TRP | GLU | GLU | VAL | THR | PRO | LEU | THR | PHE | ||||
| 6 | SER | ARG | LEU | TYR | GLU | GLY | GLU | ALA | ASP | ILE | ||||
| 7 | MET | ILE | SER | PHE | ALA | VAL | ARG | GLU | HIS | GLY | ||||
| 8 | ASP | PHE | TYR | PRO | PHE | ASP | GLY | PRO | GLY | ASN | ||||
| 9 | VAL | LEU | ALA | HIS | ALA | TYR | ALA | PRO | GLY | PRO | ||||
| 10 | GLY | ILE | ASN | GLY | ASP | ALA | HIS | PHE | ASP | ASP | ||||
| 11 | ASP | GLU | GLN | TRP | THR | LYS | ASP | THR | THR | GLY | ||||
| 12 | THR | ASN | LEU | PHE | LEU | VAL | ALA | ALA | HIS | GLN | ||||
| 13 | ILE | GLY | HIS | SER | LEU | GLY | LEU | PHE | HIS | SER | ||||
| 14 | ALA | ASN | THR | GLU | ALA | LEU | MET | TYR | PRO | LEU | ||||
| 15 | TYR | HIS | SER | LEU | THR | ASP | LEU | THR | ARG | PHE | ||||
| 16 | ARG | LEU | SER | GLN | ASP | ASP | ILE | ASN | GLY | ILE | ||||
| 17 | GLN | SER | LEU | TYR | GLY | PRO | PRO | PRO | ASP | SER | ||||
| 18 | PRO | GLU | THR |
Entity 3, CALCIUM (II) ION, I - Ca - 40.078 Da.
| 1 | CA |
Entity 4, ZINC (II) ION, I - Zn - 65.409 Da.
| 1 | ZN |
Samples:
sample_1: N-terminal domain of Tissue Inhibitor of Metalloproteinases-1, [U-98% 15N; U-98% 2H], 0.3 mM; MatrixMetalloProteinases-3(catalytic domain), [U-98% 15N; U-98% 2H], 0.3 mM; Tris, [U-2H], 20 mM; NaCl 125 mM; CaCl2 10 mM; NaN3 1 mM; ZnCl2 50 mM; H2O 93%; D2O 7%
condition_1: pH: 6.22; temperature: 307 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 15N T1 relaxation | sample_1 | not available | condition_1 |
| 15N T2 relaxation | sample_1 | not available | condition_1 |
| heteronuclear 1H-15N NOE | sample_1 | not available | condition_1 |
Software:
Sybyl TRIAD v6.3 -
ModelFree v4.1 -
NMR spectrometers:
- Varian Inova 600 MHz
Related Database Links:
| BMRB | 15120 15395 15396 4173 4364 4365 4366 5099 5231 |
| 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 |
| . | PDB PDB PDB PDB PDB PDB PDB PDB PDB PDB PDB PDB PDB PDB BMRB BMRB BMRB BMRB BMRB BMRB BMRB BMRB BMRB BMRB |