3AOX: Human anaplastic lymphoma kinase

X-ray crystal structure of human anaplastic lymphoma kinase in complex with CH5424802. Determined by X-ray diffraction at 1.75 Å resolution. Released 25 May 2011.

Method: X-ray diffraction
Resolution: 1.75 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,716
Mol. weight: 39.55 kDa
Ligands: EMH
Released: 25 May 2011

Explore 3AOX in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3AOX contains 21 α-helices and 14 β-strands across 1 chain. 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: 21 helices, 14 β-strands

Element	Residues	Length	Sheet
α-helix	1087-1092	6
β-strand	1096-1098	3	1
β-strand	1101-1103	3	1
α-helix	1105-1107	3
β-strand	1110	1	2
α-helix	1111-1112	2
α-helix	1113-1115	3
β-strand	1116-1121	6	2
β-strand	1130-1135	6	2
β-strand	1145-1151	7	2
α-helix	1158-1173	16
β-strand	1179	1	3
β-strand	1182-1186	5	2
β-strand	1193-1197	5	2
β-strand	1202-1203	2	3
α-helix	1204-1211	8
β-strand	1214	1	4
β-strand	1217	1	4
α-helix	1223-1242	20
α-helix	1252-1254	3
β-strand	1255-1257	3	3
β-strand	1266-1268	3	3
α-helix	1272-1279	8
α-helix	1293-1295	3
α-helix	1298-1302	5
α-helix	1308-1323	16
α-helix	1327-1328	2
α-helix	1335-1343	9
α-helix	1348-1351	4
α-helix	1356-1365	10
α-helix	1370-1372	3
α-helix	1374-1375	2
α-helix	1376-1388	13
α-helix	1390-1393	4
α-helix	1395-1399	5

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
ALK tyrosine kinase receptor	A	protein	344	Homo sapiens	Q9UM73 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>3AOX_1 ALK tyrosine kinase receptor (chains A)
GMQMELQSPEYKLSKLRTSTIMTDYNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAF
GEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSL
QSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIH
RDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFT
SKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQ
HQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKV

Ligands and cofactors

ID	Name	Formula	Copies
EMH	9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5…	C30 H34 N4 O2	1

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

Primary citation

CH5424802, a selective ALK inhibitor capable of blocking the resistant gatekeeper mutant. Sakamoto, H., Tsukaguchi, T., Hiroshima, S. et al. Cancer Cell (2011) 19:679-690. DOI 10.1016/j.ccr.2011.04.004 · PubMed

Other PDB entries of the same protein (UniProt Q9UM73 (AlphaFold model), which also has an AlphaFold model), best resolution first:

7MZY 1.5 Å, Anaplastic lymphoma kinase (ALK) extracellular fragment of ligand binding region 673-986
4Z55 1.55 Å, Anaplastic lymphoma kinase catalytic domain complexed with pyrazolopyrimidine derivative…
9GBE 1.58 Å, Structure of Human Anaplastic Lymphoma Kinase (ALK) harboring the G1202R/L1196M Compound…
5A9U 1.6 Å, Structure of C1156Y Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922…
8ARJ 1.65 Å, Anaplastic Lymphoma Kinase with a novel carboline inhibitor
4CLJ 1.66 Å, Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922…
2YFX 1.7 Å, Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib
4ANL 1.7 Å, Structure of G1269A Mutant Anaplastic Lymphoma Kinase
4FNX 1.7 Å, Crystal structure of the apo R1275Q anaplastic lymphoma kinase catalytic domain
4FOC 1.7 Å, Crystal structure of human anaplastic lymphoma kinase in complex with…
5AAC 1.7 Å, Structure of C1156Y Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib
5FTQ 1.7 Å, Crystal structure of the ALK kinase domain in complex with Cmpd 17

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