Structure of PDB 6ebw Chain A Binding Site BS01

Receptor Information
>6ebw Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YCFTSSISDLKEVPRKNITLIRGLGHFGEVYEGQVSSPLQVAVKTLPEVC
SEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKS
FLRETRPRPPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLT
CPGPGRVAKIGDFGMARDLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEI
FSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPED
RPNFAIILERIEYCTQDPDVINTALPI
Ligand information
Ligand IDJ3Y
InChIInChI=1S/C23H24FN7O2/c1-14-11-21(29-28-14)31-13-18(23(32)30-7-9-33-10-8-30)17-4-6-20(27-22(17)31)26-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
InChIKeyUYIANZRYPSGDFM-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5ccc(F)cn5
CACTVS 3.385C[CH](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5ccc(F)cn5
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC(C)c4ccc(cn4)F)C(=O)N5CCOCC5
ACDLabs 12.01c1(nc3c(cc1)c(cn3c2cc(C)nn2)C(N4CCOCC4)=O)NC(C)c5ncc(cc5)F
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N[C@@H](C)c4ccc(cn4)F)C(=O)N5CCOCC5
FormulaC23 H24 F N7 O2
Name[6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
ChEMBLCHEMBL4437605
DrugBank
ZINC
PDB chain6ebw Chain A Residue 1500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ebw 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.
Resolution2.455 Å
Binding residue
(original residue number in PDB)		A1148 L1196 M1199 A1200 G1202 N1254 L1256 G1269
Binding residue
(residue number reindexed from 1)		A42 L90 M93 A94 G96 N146 L148 G161
Annotation score1
Binding affinityMOAD: ic50=2.5nM
PDBbind-CN: -logKd/Ki=8.60,IC50=2.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D141 R145 N146 D162
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:6ebw, PDBe:6ebw, PDBj:6ebw
PDBsum6ebw
PubMed31009559
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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