BMRB Entry 19395
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19395
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Title: Solution Structure of human holo-PRL-3 in complex with vanadate
Deposition date: 2013-07-29 Original release date: 2013-10-08
Authors: Jeong, Ki-Woong; Kang, Dong-Il; Kim, Jin-Kyoung; Shin, Soyoung; Jin, Bonghwan; Lee, Chung-Kyoung; Kim, Eun-Hee; Jeon, Young; Kim, Yangmee
Citation: Kim, Kyoung-Ah; Song, Jin-Sue; Jee, Jungoo; Sheen, Mee; Lee, Chulhyun; Lee, Tae; Ro, Seonggu; Cho, Joong; Lee, Weontae; Yamazaki, Toshio; Jeon, Young; Cheong, Chaejoon. "Structure of human PRL-3, the phosphatase associated with cancer metastasis" FEBS Lett. ., .-..
Assembly members:
holo-PRL-3_in_complex_with_vanadate, polymer, 162 residues, 18268.441 Da.
(2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one, non-polymer, 334.436 Da.
4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid, non-polymer, 328.342 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
holo-PRL-3_in_complex_with_vanadate: MARMNRPAPVEVSYKHMRFL
ITHNPTNATLSTFIEDLKKY
GATTVVRVCEVTYDKTPLEK
DGITVVDWPFDDGAPPPGKV
VEDWLSLVKAKFCEAPGSCV
AVHCVAGLGRAPVLVALALI
ESGMKYEDAIQFIRQKRRGA
INSKQLTYLEKYRPKQRLRF
KD
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 427 |
| 15N chemical shifts | 130 |
| 1H chemical shifts | 913 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | holo PRL-3 in complex with vanadate | 1 |
| 2 | LL5_1 | 2 |
| 3 | LL5_2 | 2 |
| 4 | LL5_3 | 2 |
| 5 | LL5_4 | 2 |
| 6 | LL5_5 | 2 |
| 7 | ORI | 3 |
Entities:
Entity 1, holo PRL-3 in complex with vanadate 162 residues - 18268.441 Da.
| 1 | MET | ALA | ARG | MET | ASN | ARG | PRO | ALA | PRO | VAL | ||||
| 2 | GLU | VAL | SER | TYR | LYS | HIS | MET | ARG | PHE | LEU | ||||
| 3 | ILE | THR | HIS | ASN | PRO | THR | ASN | ALA | THR | LEU | ||||
| 4 | SER | THR | PHE | ILE | GLU | ASP | LEU | LYS | LYS | TYR | ||||
| 5 | GLY | ALA | THR | THR | VAL | VAL | ARG | VAL | CYS | GLU | ||||
| 6 | VAL | THR | TYR | ASP | LYS | THR | PRO | LEU | GLU | LYS | ||||
| 7 | ASP | GLY | ILE | THR | VAL | VAL | ASP | TRP | PRO | PHE | ||||
| 8 | ASP | ASP | GLY | ALA | PRO | PRO | PRO | GLY | LYS | VAL | ||||
| 9 | VAL | GLU | ASP | TRP | LEU | SER | LEU | VAL | LYS | ALA | ||||
| 10 | LYS | PHE | CYS | GLU | ALA | PRO | GLY | SER | CYS | VAL | ||||
| 11 | ALA | VAL | HIS | CYS | VAL | ALA | GLY | LEU | GLY | ARG | ||||
| 12 | ALA | PRO | VAL | LEU | VAL | ALA | LEU | ALA | LEU | ILE | ||||
| 13 | GLU | SER | GLY | MET | LYS | TYR | GLU | ASP | ALA | ILE | ||||
| 14 | GLN | PHE | ILE | ARG | GLN | LYS | ARG | ARG | GLY | ALA | ||||
| 15 | ILE | ASN | SER | LYS | GLN | LEU | THR | TYR | LEU | GLU | ||||
| 16 | LYS | TYR | ARG | PRO | LYS | GLN | ARG | LEU | ARG | PHE | ||||
| 17 | LYS | ASP |
Entity 2, LL5_1 - C16 H22 N4 O2 S - 334.436 Da.
| 1 | LL5 |
Entity 3, ORI - C16 H12 N2 O4 S - 328.342 Da.
| 1 | ORI |
Samples:
sample_1: holo PRL-3 in complex with vanadate; HEPES 50 mM; NaCl 100 mM; DTT 10 mM; sodium orthovanadate 3 mM; H2O 90%; D2O 10%
sample_conditions_1: pH: 7.3; pressure: 1 atm; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax, Goddard, Guntert, Mumenthaler and Wuthrich, Schwieters, Kuszewski, Tjandra and Clore - chemical shift assignment, processing, refinement, structure solution
NMR spectrometers:
- Bruker DRX 800 MHz
Related Database Links:
| PDB | |
| DBJ | BAJ20896 |
| GB | AAC29314 EHH25482 EHH64453 |
| REF | NP_001180623 NP_116000 XP_001500033 XP_002819531 XP_003819536 |
| SP | O75365 |
Download simulated HSQC data in one of the following formats:
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