BMRB Entry 16660
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR16660
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
NMR-STAR v2.1 text file (deprecated)
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: SOLUTION CONFORMATION OF SUBSTANCE P IN WATER COMPLEXED WITH NK1R PubMed: 20937248
Deposition date: 2009-12-31 Original release date: 2011-03-17
Authors: Gayen, Anindita; Mukhopadhyay, Chaitali
Citation: Gayen, Anindita; Goswami, Sudipto Kishore; Mukhopadhyay, Chaitali. "NMR evidence of GM1-induced conformational change of Substance P using isotropic bicelles." Biochim. Biophys. Acta 1808, 127-139 (2011).
Assembly members:
Substance_P, polymer, 11 residues, Formula weight is not available
NK1R, polymer, 375 residues, 43012.852 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: obtained from a vendor Host organism: synthesized
Entity Sequences (FASTA):
Substance_P: RPKPQQFFGLM
NK1R: MDNVLPVDSDLSPNISTNTS
EPNQFVQPAWQIVLWAAAYT
VIVVTSVVGNVVVMWIILAH
KRMRTVTNYFLVNLAFAEAS
MAAFNTVVNFTYAVHNEWYY
GLFYCKFHNFFPIAAVFASI
YSMTAVAFDRYMAIIHPLQP
RLSATATKVVICVIWVLALL
LAFPQGYYSTTETMPSRVVC
MIEWPEHPNKIYEKVYHICV
TVLIYFLPLLVIGYAYTVVG
ITLWASEIPGDSSDRYHEQV
SAKRKVVKMMIVVVCTFAIC
WLPFHIFFLLPYINPDLYLK
KFIQQVYLAIMWLAMSSTMY
NPIIYCCLNDRFRLGFKHAF
RCCPFISAGDYEGLEMKSTR
YLQTQGSVYKVSRLETTIST
VVGARPKPQQFFGLM
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 88 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Substance_P | 1 |
| 2 | NK1R | 2 |
Entities:
Entity 1, Substance_P 11 residues - Formula weight is not available
| 1 | ARG | PRO | LYS | PRO | GLN | GLN | PHE | PHE | GLY | LEU | ||||
| 2 | MET |
Entity 2, NK1R 375 residues - 43012.852 Da.
| 1 | MET | ASP | ASN | VAL | LEU | PRO | VAL | ASP | SER | ASP | ||||
| 2 | LEU | SER | PRO | ASN | ILE | SER | THR | ASN | THR | SER | ||||
| 3 | GLU | PRO | ASN | GLN | PHE | VAL | GLN | PRO | ALA | TRP | ||||
| 4 | GLN | ILE | VAL | LEU | TRP | ALA | ALA | ALA | TYR | THR | ||||
| 5 | VAL | ILE | VAL | VAL | THR | SER | VAL | VAL | GLY | ASN | ||||
| 6 | VAL | VAL | VAL | MET | TRP | ILE | ILE | LEU | ALA | HIS | ||||
| 7 | LYS | ARG | MET | ARG | THR | VAL | THR | ASN | TYR | PHE | ||||
| 8 | LEU | VAL | ASN | LEU | ALA | PHE | ALA | GLU | ALA | SER | ||||
| 9 | MET | ALA | ALA | PHE | ASN | THR | VAL | VAL | ASN | PHE | ||||
| 10 | THR | TYR | ALA | VAL | HIS | ASN | GLU | TRP | TYR | TYR | ||||
| 11 | GLY | LEU | PHE | TYR | CYS | LYS | PHE | HIS | ASN | PHE | ||||
| 12 | PHE | PRO | ILE | ALA | ALA | VAL | PHE | ALA | SER | ILE | ||||
| 13 | TYR | SER | MET | THR | ALA | VAL | ALA | PHE | ASP | ARG | ||||
| 14 | TYR | MET | ALA | ILE | ILE | HIS | PRO | LEU | GLN | PRO | ||||
| 15 | ARG | LEU | SER | ALA | THR | ALA | THR | LYS | VAL | VAL | ||||
| 16 | ILE | CYS | VAL | ILE | TRP | VAL | LEU | ALA | LEU | LEU | ||||
| 17 | LEU | ALA | PHE | PRO | GLN | GLY | TYR | TYR | SER | THR | ||||
| 18 | THR | GLU | THR | MET | PRO | SER | ARG | VAL | VAL | CYS | ||||
| 19 | MET | ILE | GLU | TRP | PRO | GLU | HIS | PRO | ASN | LYS | ||||
| 20 | ILE | TYR | GLU | LYS | VAL | TYR | HIS | ILE | CYS | VAL | ||||
| 21 | THR | VAL | LEU | ILE | TYR | PHE | LEU | PRO | LEU | LEU | ||||
| 22 | VAL | ILE | GLY | TYR | ALA | TYR | THR | VAL | VAL | GLY | ||||
| 23 | ILE | THR | LEU | TRP | ALA | SER | GLU | ILE | PRO | GLY | ||||
| 24 | ASP | SER | SER | ASP | ARG | TYR | HIS | GLU | GLN | VAL | ||||
| 25 | SER | ALA | LYS | ARG | LYS | VAL | VAL | LYS | MET | MET | ||||
| 26 | ILE | VAL | VAL | VAL | CYS | THR | PHE | ALA | ILE | CYS | ||||
| 27 | TRP | LEU | PRO | PHE | HIS | ILE | PHE | PHE | LEU | LEU | ||||
| 28 | PRO | TYR | ILE | ASN | PRO | ASP | LEU | TYR | LEU | LYS | ||||
| 29 | LYS | PHE | ILE | GLN | GLN | VAL | TYR | LEU | ALA | ILE | ||||
| 30 | MET | TRP | LEU | ALA | MET | SER | SER | THR | MET | TYR | ||||
| 31 | ASN | PRO | ILE | ILE | TYR | CYS | CYS | LEU | ASN | ASP | ||||
| 32 | ARG | PHE | ARG | LEU | GLY | PHE | LYS | HIS | ALA | PHE | ||||
| 33 | ARG | CYS | CYS | PRO | PHE | ILE | SER | ALA | GLY | ASP | ||||
| 34 | TYR | GLU | GLY | LEU | GLU | MET | LYS | SER | THR | ARG | ||||
| 35 | TYR | LEU | GLN | THR | GLN | GLY | SER | VAL | TYR | LYS | ||||
| 36 | VAL | SER | ARG | LEU | GLU | THR | THR | ILE | SER | THR | ||||
| 37 | VAL | VAL | GLY | ALA | ARG | PRO | LYS | PRO | GLN | GLN | ||||
| 38 | PHE | PHE | GLY | LEU | MET |
Samples:
sample_Substance_P: Substance P 3.7 mM; NK1R mM
sample_conditions_1: pH: 5.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_Substance_P | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_Substance_P | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_Substance_P | isotropic | sample_conditions_1 |
Software:
SPARKY, Thomas Goddard - processing
X-PLOR NIH, Charles Schwieters - structure solution
AUTODOCK, aka olson - geometry optimization
NMR spectrometers:
- Bruker DRX 500 MHz