Structure of PDB 6edl Chain A Binding Site BS01

Receptor Information
>6edl Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGEVYEGQVSSPLQVAVKT
LPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAG
GDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIA
ARNCLLTCPGPGRVAKIGDFCAMLPVKWMPPEAFMEGIFTSKTDTWSFGV
LLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQ
HQPEDRPNFAIILERIEYCTQDPDVINTALPI
Ligand information
Ligand IDJ4M
InChIInChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
InChIKeySMKJDFHRUWJNRS-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
CACTVS 3.385C[C@H](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)c2cnc3n2nc(cc3)NC(C)c4ccc(cc4F)F
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)c2cnc3n2nc(cc3)N[C@@H](C)c4ccc(cc4F)F
ACDLabs 12.01c4(NC(c1ccc(cc1F)F)C)ccc2n(c(cn2)c3cc(C)nn3)n4
FormulaC18 H16 F2 N6
NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
ChEMBLCHEMBL4562879
DrugBank
ZINC
PDB chain6edl Chain A Residue 1500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6edl Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
Resolution2.799 Å
Binding residue
(original residue number in PDB)		A1148 M1199 G1202 N1254 L1256 G1269
Binding residue
(residue number reindexed from 1)		A47 M98 G101 N153 L155 G168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,IC50=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D148 R152 N153 D169
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:6edl, PDBe:6edl, PDBj:6edl
PDBsum6edl
PubMed31009559
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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