BMRB Entry 4364
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR4364
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Citation: Yuan, Peng; Marshall, Vincent; Petzold, Gary; Poorman, Roger; Stockman, Brian. "Dynamics of Stromelysin/Inhibitor Interactions Studied by 15N NMR Relaxation
Measurements: Comparison of Ligand Binding to the S1-S3 and S1-S3 Subsites" J. Biomol. NMR 15, 55-64 (1999).
Assembly members:
stromelysin, polymer, 166 residues, Formula weight is not available
PNU, non-polymer, 306.771 Da.
Natural source: Common Name: human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinat technology
- assigned_chemical_shifts
- heteronucl_NOEs
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
- order_parameters
| Data type | Count |
| 13C chemical shifts | 252 |
| 15N chemical shifts | 142 |
| 1H chemical shifts | 264 |
| heteronuclear NOE values | 138 |
| order parameters | 138 |
| T1 relaxation values | 138 |
| T2 relaxation values | 138 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | stromelysin | 1 |
| 2 | PNU-99533 | 2 |
Entities:
Entity 1, stromelysin 166 residues - Formula weight is not available
| 1 | PRO | LYS | TRP | ARG | LYS | THR | HIS | LEU | THR | TYR | ||||
| 2 | ARG | ILE | VAL | ASN | TYR | PRO | PRO | ASP | LEU | PRO | ||||
| 3 | LYS | ASP | ALA | VAL | ASP | SER | ALA | VAL | GLU | LYS | ||||
| 4 | ALA | LEU | LYS | VAL | TRP | GLU | GLU | VAL | THR | PRO | ||||
| 5 | LEU | THR | PHE | SER | ARG | LEU | TYR | GLU | GLY | GLU | ||||
| 6 | ALA | ASP | ILE | MET | ILE | SER | PHE | ALA | VAL | ARG | ||||
| 7 | GLU | HIS | GLY | ASP | PHE | TYR | PRO | PHE | ASP | GLY | ||||
| 8 | PRO | GLY | ASN | VAL | LEU | ALA | HIS | ALA | TYR | ALA | ||||
| 9 | PRO | GLY | PRO | GLY | ILE | ASN | GLY | ASP | ALA | HIS | ||||
| 10 | PHE | ASP | ASP | ASP | GLU | GLN | TRP | THR | LYS | ASP | ||||
| 11 | THR | THR | GLY | THR | ASN | LEU | PHE | LEU | VAL | ALA | ||||
| 12 | ALA | HIS | GLU | ILE | GLY | HIS | SER | LEU | GLY | LEU | ||||
| 13 | PHE | HIS | SER | ALA | ASN | THR | GLU | ALA | LEU | MET | ||||
| 14 | TYR | PRO | LEU | TYR | HIS | SER | LEU | THR | ASP | LEU | ||||
| 15 | THR | ARG | PHE | ARG | LEU | SER | GLN | ASP | ASP | ILE | ||||
| 16 | ASN | GLY | ILE | GLN | SER | LEU | TYR | GLY | PRO | PRO | ||||
| 17 | PRO | ASP | SER | PRO | GLU | THR |
Entity 2, PNU-99533 - C13 H11 Cl N4 O S - 306.771 Da.
| 1 | PNU |
Samples:
sample: stromelysin, [U-15N], 0.9 mM; (2S)-N-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2-({[(5-thioxo-4,5-dihydro- 1,3,4-thiadiazol-2-yl)amino]carbonyl}amino)propanamide 0.9 mM; imidazole, [U-2H], 10 mM; CaCl2 2.5 mM; ZnCl2 5 uM
conditions: pH: 6.5; temperature: 300 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D 1H-15N NOESY-HMQC | sample | not available | conditions |
| 3D 1H-13C-15N HNCA | sample | not available | conditions |
| HN(CO)CA | sample | not available | conditions |
| CBCACONH | sample | not available | conditions |
| HNCACB | sample | not available | conditions |
| HBHACONH | sample | not available | conditions |
| 2D 1H-15N HSQC | sample | not available | conditions |
| 15N R1 | sample | not available | conditions |
| 15N R2 | sample | not available | conditions |
| 15N-1H NOE | sample | not available | conditions |
Software:
No software information available
NMR spectrometers:
- Bruker AMX 600 MHz
Related Database Links:
| BMRB | 15120 15395 15396 4173 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