7K0V: BRaf

Crystal structure of bRaf in complex with inhibitor GNE-0749. Determined by X-ray diffraction at 1.93 Å resolution. Released 26 May 2021.

Method: X-ray diffraction
Resolution: 1.93 Å
Organism: Homo sapiens
Chains: 4
Atoms: 9,083
Mol. weight: 133.18 kDa
Ligands: VQP
Released: 26 May 2021

Explore 7K0V in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7K0V contains 60 α-helices and 45 β-strands across 4 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 14 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	451	1	1
β-strand	458-465	8	1
β-strand	470-475	6	1
β-strand	479-484	6	1
α-helix	492-506	15
β-strand	513	1	2
β-strand	516-520	5	1
β-strand	526-530	5	1
α-helix	531-533	3
β-strand	534-536	3	2
α-helix	537-542	6
α-helix	550-569	20
α-helix	579-581	3
β-strand	582-585	4	2
β-strand	589-592	4	2
β-strand	598	1	1
β-strand	610	1	3
α-helix	617-619	3
α-helix	622-626	5
α-helix	635-651	17
α-helix	662-670	9
α-helix	678-680	3
α-helix	687-696	10
α-helix	701-703	3
α-helix	705-706	2
α-helix	707-721	15

Chain B: 16 helices, 11 β-strands

Element	Residues	Length	Sheet
β-strand	451	1	4
α-helix	452-453	2
α-helix	457	1
β-strand	458-462	5	4
β-strand	471-475	5	4
β-strand	479-485	7	4
α-helix	492-505	14
β-strand	513	1	5
β-strand	516-520	5	4
β-strand	525-530	6	4
α-helix	531-533	3
β-strand	534-536	3	5
α-helix	537-542	6
α-helix	550-569	20
β-strand	572	1	6
α-helix	579-581	3
β-strand	582-585	4	5
β-strand	589-592	4	5
α-helix	617-619	3
α-helix	622-626	5
α-helix	635-651	17
α-helix	662-670	9
α-helix	678-680	3
α-helix	687-696	10
α-helix	701-703	3
α-helix	705-706	2
α-helix	707-719	13

Chain C: 15 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	451	1	7
α-helix	452-453	2
β-strand	458-465	8	7
β-strand	469-475	7	7
β-strand	479-485	7	7
β-strand	487	1	3
α-helix	492-505	14
β-strand	513	1	8
β-strand	516-520	5	7
β-strand	526-530	5	7
α-helix	531-533	3
β-strand	534-536	3	8
α-helix	537-542	6
α-helix	550-569	20
α-helix	579-581	3
β-strand	582-585	4	8
β-strand	589-592	4	8
β-strand	605	1	6
α-helix	617-619	3
α-helix	622-626	5
α-helix	635-651	17
α-helix	663-670	8
α-helix	678-680	3
α-helix	687-696	10
α-helix	701-703	3
α-helix	705-706	2
α-helix	707-720	14

Chain D: 15 helices, 10 β-strands

Element	Residues	Length	Sheet
β-strand	451	1	9
β-strand	458-465	8	9
β-strand	469-475	7	9
β-strand	479-485	7	9
α-helix	492-505	14
β-strand	513	1	10
β-strand	516-520	5	9
β-strand	526-530	5	9
α-helix	531-533	3
β-strand	534-536	3	10
α-helix	537-542	6
α-helix	550-569	20
α-helix	579-581	3
β-strand	582-585	4	10
β-strand	589-592	4	10
α-helix	600-602	3
α-helix	611-619	9
α-helix	622-626	5
α-helix	635-651	17
α-helix	662-671	10
α-helix	678-680	3
α-helix	687-696	10
α-helix	701-703	3
α-helix	705-706	2
α-helix	707-720	14

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Non-specific serine/threonine protein kinase	A, B, C, D	protein	288	Homo sapiens	P15056 (AlphaFold model)

Sequence of entity 1 (A, B, C, D), FASTA

>7K0V_1 Non-specific serine/threonine protein kinase (chains A, B, C, D)
MHHHHHGSRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQL
QAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYKHLHASETKFEMKKLID
IARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLATVKSRWSGSHQFEQLSG
SILWMAPEVIRMQDSNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMVGRGSLS
PDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELARELSG

Ligands and cofactors

ID	Name	Formula	Copies
VQP	N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquina…	C23 H27 F2 N5 O2	4

Water and common crystallization additives (CL) are not listed.

Primary citation

Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor. Huestis, M.P., Dela Cruz, D., DiPasquale, A.G. et al. J Med Chem (2021) 64:3940-3955. DOI 10.1021/acs.jmedchem.0c02085 · PubMed

Other PDB entries of the same protein (UniProt P15056 (AlphaFold model), which also has an AlphaFold model), best resolution first:

8VSO 1.5 Å, Ternary structure of 14-3-3 sigma, BRAF phosphopeptide (pS365) and compound 78 (1124378)
8JNB 1.62 Å, CRAF ras-binding domain chimera, ligand complex
8C7X 1.65 Å, Crystal structure of BRAF in complex with a hybrid compound 6
8C7Y 1.65 Å, Crystal structure of BRAF V600E in complex with a hybrid compound 6
9EW6 1.65 Å, Binary structure of 14-3-3s and BRAF phosphopeptide (pS365)
8JNA 1.7 Å, CRAF ras-binding domain chimera, apo form
9BP8 1.73 Å, Crystal structure of BRAF kinase domain with PF-07799933
5VYK 1.75 Å, Crystal structure of the BRS domain of BRAF in complex with the CC-SAM domain of KSR1
9BFB 1.92 Å, Crystal structure of BRAF kinase domain with PF-07284890
5ITA 1.95 Å, Crystal Structure of BRAF Kinase Domain Bound to AZ-VEM
3NY5 1.99 Å, Crystal structure of the RBD domain of serine/threonine-protein kinase B-raf from Homo…
4XV9 2.0 Å, B-Raf Kinase domain in complex with PLX5568

Browse structure collections

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