4CQE

B-Raf Kinase V600E mutant in complex with a diarylthiazole B-Raf Inhibitor

Summary for 4CQE

DescriptorSLC45A3-BRAF FUSION PROTEIN, N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide (3 entities in total)
Functional Keywordstransferase, inhibitor complex
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains2
Total molecular weight64481.88
Authors
Primary citation
Pulici, M.,Traquandi, G.,Marchionni, C.,Modugno, M.,Lupi, R.,Amboldi, N.,Casale, E.,Colombo, N.,Corti, L.,Fasolini, M.,Gasparri, F.,Pastori, W.,Scolaro, A.,Donati, D.,Felder, E.,Galvani, A.,Isacchi, A.,Pesenti, E.,Ciomei, M.
Optimization of Diarylthiazole B-Raf Inhibitors: Identification of a Compound Endowed with High Oral Antitumor Activity, Mitigated Herg Inhibition, and Low Paradoxical Effect.
Chemmedchem, 10:276-, 2015
PubMed: 25430902 (PDB entries with the same primary citation)
DOI: 10.1002/CMDC.201402424
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.3 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.25012 0.8% 8.0% 4.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 4cqe
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Molmil generated image of 4cqe
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More Biological unit images

Molmil generated image of 4cqe
no rotation
Molmil generated image of 4cqe
rotated about x axis by 90°
Molmil generated image of 4cqe
rotated about y axis by 90°
(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (4cqe.pdb2.gz [44.15 KB])
Coordinate files for Biological unit (4cqe.pdb1.gz [44.45 KB])