Structure of PDB 5fto Chain A Binding Site BS01

Receptor Information
>5fto Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMSPLQ
VAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILL
ELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFI
HRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRGCAMLPVKWMPPEAFME
GIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKN
CPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY
Ligand information
Ligand IDYMX
InChIInChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
InChIKeyHAYYBYPASCDWEQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(c(c2)NC3CCOCC3)C(=O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F
CACTVS 3.385CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC6CCOCC6)c2
ACDLabs 12.01c6c4N=N\C(=N\C(=O)c2ccc(N1CCN(C)CC1)cc2NC3CCOCC3)c4cc(Cc5cc(F)cc(F)c5)c6
FormulaC31 H34 F2 N6 O2
NameEntrectinib
ChEMBLCHEMBL1983268
DrugBankDB11986
ZINCZINC000043204146
PDB chain5fto Chain A Residue 2402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fto Discovery of Entrectinib: A New 3-Aminoindazole as a Potent Anaplastic Lymphoma Kinase (Alk), C-Ros Oncogene 1 Kinase (Ros1), and Pan-Tropomyosin Receptor Kinases (Pan-Trks) Inhibitor.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		L1122 G1123 F1127 V1130 A1148 L1196 M1199 A1200 G1202 D1203 N1254 L1256 G1269
Binding residue
(residue number reindexed from 1)		L30 G31 F35 V38 A52 L100 M103 A104 G106 D107 N158 L160 G173
Annotation score1
Binding affinityMOAD: Ki=6.2nM
PDBbind-CN: -logKd/Ki=8.21,Ki=6.2nM
BindingDB: IC50=55nM,Ki=6.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270 R1279
Catalytic site (residue number reindexed from 1) D153 A155 R157 N158 D174 R183
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:5fto, PDBe:5fto, PDBj:5fto
PDBsum5fto
PubMed27003761
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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