Structure of PDB 8arj Chain A Binding Site BS01

Receptor Information
>8arj Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSISDLKEVPRKNITLIRGLGHEVYEGQVPLQVAVKTLPEVCSEQDELDF
LMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPR
PSQSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVA
KIGDFGMARDIGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFS
LGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRP
NFAIILERIEYCTQDPDVINTALPI
Ligand information
Ligand IDNRR
InChIInChI=1S/C27H29N5O/c1-30(2)11-10-26(33)20-6-9-25-23(16-20)24-17-21(18-28-27(24)29-25)19-4-7-22(8-5-19)32-14-12-31(3)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,28,29)/b11-10-
InChIKeyJFOIWAWELQEHHK-KHPPLWFESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ccc5[nH]c4nc3)C(=O)C=CN(C)C
CACTVS 3.385CN(C)\C=C/C(=O)c1ccc2[nH]c3ncc(cc3c2c1)c4ccc(cc4)N5CCN(C)CC5
CACTVS 3.385CN(C)C=CC(=O)c1ccc2[nH]c3ncc(cc3c2c1)c4ccc(cc4)N5CCN(C)CC5
FormulaC27 H29 N5 O
Name3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one
ChEMBL
DrugBank
ZINC
PDB chain8arj Chain A Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8arj Discovery of Novel alpha-Carboline Inhibitors of the Anaplastic Lymphoma Kinase.
Resolution1.645 Å
Binding residue
(original residue number in PDB)		A1148 K1150 L1196 M1199 G1202 E1210 L1256 G1269 D1270
Binding residue
(residue number reindexed from 1)		A34 K36 L82 M85 G88 E96 L140 G153 D154
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8arj, PDBe:8arj, PDBj:8arj
PDBsum8arj
PubMed35647450
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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