Structure of PDB 6e0r Chain A Binding Site BS01

Receptor Information
>6e0r Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGKTSSISDLKEVPRKNITLIRGLGHGVYEGQVSPLQVAVKTLPEVCSEQ
DELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLR
ETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTC
PGPGRVAKIGDFGMARDIYMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLW
EIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQP
EDRPNFAIILERIEYCTQDPDVINTALPI
Ligand information
Ligand IDHKJ
InChIInChI=1S/C21H21FN6O3S/c1-12-7-20(27-26-12)28-9-18(32(29,30)15-10-31-11-15)16-4-6-19(25-21(16)28)24-13(2)17-5-3-14(22)8-23-17/h3-9,13,15H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1
InChIKeyNNWRFTLSEJKLQI-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC(C)c4ccc(cn4)F)S(=O)(=O)C5COC5
CACTVS 3.385C[CH](Nc1ccc2c(n1)n(cc2[S](=O)(=O)C3COC3)c4cc(C)[nH]n4)c5ccc(F)cn5
CACTVS 3.385C[C@H](Nc1ccc2c(n1)n(cc2[S](=O)(=O)C3COC3)c4cc(C)[nH]n4)c5ccc(F)cn5
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N[C@@H](C)c4ccc(cn4)F)S(=O)(=O)C5COC5
ACDLabs 12.01c2(NC(c1ccc(cn1)F)C)ccc3c(n2)n(cc3S(C4COC4)(=O)=O)c5cc(C)nn5
FormulaC21 H21 F N6 O3 S
NameN-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
ChEMBLCHEMBL4516124
DrugBank
ZINC
PDB chain6e0r 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6e0r 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.
Resolution2.303 Å
Binding residue
(original residue number in PDB)		L1122 V1130 M1199 A1200 N1254 L1256 G1269
Binding residue
(residue number reindexed from 1)		L24 V28 M90 A91 N145 L147 G160
Annotation score1
Binding affinityMOAD: ic50=20nM
PDBbind-CN: -logKd/Ki=7.70,IC50=20nM
BindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D140 R144 N145 D161
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6e0r, PDBe:6e0r, PDBj:6e0r
PDBsum6e0r
PubMed31009559
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

[Back to BioLiP]