BMRB Entry 30694
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30694
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Title: The HADDOCK structure model of GDP KRas in complex with its allosteric inhibitor E22 PubMed: 30903639
Deposition date: 2019-12-04 Original release date: 2019-12-10
Authors: Wang, X.; Gupta, A.; Prakash, P.; Putkey, J.; Gorfe, A.
Citation: Gupta, A.; Wang, X.; Pagba, C.; Prakash, P.; Putkey, J.; Gorfe, A.. "Multi target ensemble based virtual screening yields novel allosteric KRAS inhibitors at high success rate" Chem. Biol. Drug Des. 94, 1441-1456 (2019).
Assembly members:
entity_1, polymer, 169 residues, 19271.760 Da.
entity_GDP, non-polymer, 443.201 Da.
entity_MG, non-polymer, 24.305 Da.
entity_QPD, non-polymer, 308.335 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):
entity_1: MTEYKLVVVGAGGVGKSALT
IQLIQNHFVDEYDPTIEDSY
RKQVVIDGETCLLDILDTAG
QEEYSAMRDQYMRTGEGFLC
VFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKCDL
PSRTVDTKQAQDLARSYGIP
FIETSAKTRQGVDDAFYTLV
REIRKHKEK
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 160 |
| 1H chemical shifts | 160 |
Additional metadata:
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