7AVL: SOS1

Crystal structure of SOS1 in complex with compound 4. Determined by X-ray diffraction at 1.72 Å resolution. Released 24 Mar 2021.

Method: X-ray diffraction
Resolution: 1.72 Å
Organism: Homo sapiens
Chains: 2
Atoms: 8,828
Mol. weight: 115.34 kDa
Ligands: S2Z
Released: 24 Mar 2021

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

Secondary structure: helices and β-sheets

7AVL contains 71 α-helices and 12 β-strands across 2 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: 36 helices, 6 β-strands

Element	Residues	Length	Sheet
α-helix	564-567	4
α-helix	570-571	2
α-helix	580-581	2
β-strand	586-588	3	1
α-helix	598-600	3
β-strand	601-604	4	1
α-helix	606-613	8
α-helix	621-630	10
α-helix	631-633	3
α-helix	637-648	12
α-helix	650-656	7
α-helix	657-664	8
α-helix	667-669	3
α-helix	672-677	6
α-helix	678-682	5
α-helix	683-699	17
α-helix	702-706	5
α-helix	708-719	12
α-helix	724-745	22
α-helix	757-762	6
α-helix	767	1
α-helix	771-773	3
α-helix	781-798	18
α-helix	801-810	10
α-helix	814-817	4
α-helix	819-840	22
α-helix	845-864	20
β-strand	867	1	2
α-helix	868-879	12
α-helix	881-884	4
α-helix	887-891	5
α-helix	895-906	12
α-helix	909-921	13
α-helix	923	1
α-helix	925	1
β-strand	927	1	2
α-helix	931-943	13
β-strand	947-950	4	1
β-strand	953-957	5	1
α-helix	958-972	15
α-helix	985-992	8
α-helix	1002-1016	15

Chain B: 35 helices, 6 β-strands

Element	Residues	Length	Sheet
α-helix	570-571	2
α-helix	580-581	2
β-strand	586-588	3	3
α-helix	598-600	3
β-strand	601-604	4	3
α-helix	606-613	8
α-helix	621-630	10
α-helix	631-633	3
α-helix	637-648	12
α-helix	650-656	7
α-helix	657-664	8
α-helix	667-669	3
α-helix	672-677	6
α-helix	678-682	5
α-helix	683-699	17
α-helix	702-706	5
α-helix	708-719	12
α-helix	724-743	20
α-helix	757-762	6
α-helix	767	1
α-helix	771-773	3
α-helix	781-798	18
α-helix	801-810	10
α-helix	814-817	4
α-helix	819-840	22
α-helix	845-864	20
β-strand	867	1	4
α-helix	868-879	12
α-helix	881-884	4
α-helix	887-891	5
α-helix	895-906	12
α-helix	909-921	13
α-helix	923	1
α-helix	925	1
β-strand	927	1	4
α-helix	931-943	13
β-strand	947-950	4	3
β-strand	953-957	5	3
α-helix	958-972	15
α-helix	985-992	8
α-helix	1002-1016	15

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Son of sevenless homolog 1	A, B	protein	487	Homo sapiens	Q07889 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>7AVL_1 Son of sevenless homolog 1 (chains A, B)
GEEQMRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTYHMYADPN
FVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPLSAELKRFRKEYI
QPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKI
ARDNGPGHNITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPS
ELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVF
QELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSI
NPPCVPFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLR
VESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRP
SNPRPGT

Ligands and cofactors

ID	Name	Formula	Copies
S2Z	6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine	C19 H21 N3 O2	2

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

Primary citation

One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS. Ramharter, J., Kessler, D., Ettmayer, P. et al. J Med Chem (2021) 64:6569-6580. DOI 10.1021/acs.jmedchem.0c01949 · PubMed

Other PDB entries of the same protein (UniProt Q07889 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6V9M 1.65 Å, Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods
6V9N 1.65 Å, Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods
6D55 1.68 Å, Ras:SOS:Ras in complex with a small molecule activator
6D56 1.68 Å, Ras:SOS:Ras in complex with a small molecule activator
6V9L 1.7 Å, Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods
6D59 1.7 Å, Ras:SOS:Ras in complex with a small molecule activator
6D5L 1.7 Å, Ras:SOS:Ras in complex with a small molecule activator
6Y44 1.71 Å, 14-3-3 Sigma in complex with phosphorylated SOS1 peptide
6CUO 1.73 Å, Ras:SOS:Ras in complex with a small molecule activator
6CUR 1.73 Å, Ras:SOS:Ras in complex with a small molecule activator
6BVI 1.75 Å, Ras:SOS:Ras in complex with a small molecule activator
6BVJ 1.75 Å, Ras:SOS:Ras in complex with a small molecule activator

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