Structure of PDB 5ftq Chain A Binding Site BS01

Receptor Information
>5ftq Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSPLQVAV
KTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELM
AGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRD
IAARNCLLTCPGPGRVAKIGDFGMARDIYRCAMLPVKWMPPEAFEGIFTS
KTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPV
YRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY
Ligand information
Ligand IDU4W
InChIInChI=1S/C32H36F2N6O2/c1-39-10-12-40(13-11-39)25-5-8-27(30(19-25)35-24-3-6-26(41)7-4-24)32(42)36-31-28-17-20(2-9-29(28)37-38-31)14-21-15-22(33)18-23(34)16-21/h2,5,8-9,15-19,24,26,35,41H,3-4,6-7,10-14H2,1H3,(H2,36,37,38,42)/t24-,26-
InChIKeyCOPINYWCESNOFK-YOCNBXQISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[CH]6CC[CH](O)CC6)c2
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(c(c2)NC3CCC(CC3)O)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(N[C@H]6CC[C@H](O)CC6)c2
FormulaC32 H36 F2 N6 O2
NameN-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE
ChEMBLCHEMBL3805123
DrugBank
ZINC
PDB chain5ftq Chain A Residue 2402 [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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PDB5ftq 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.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L1122 G1123 F1127 V1130 A1148 L1196 E1197 L1198 M1199 A1200 G1202 D1203 N1254 L1256 G1269
Binding residue
(residue number reindexed from 1)		L30 G31 F35 V38 A49 L97 E98 L99 M100 A101 G103 D104 N155 L157 G170
Annotation score1
Binding affinityMOAD: ic50=0.01uM
PDBbind-CN: -logKd/Ki=8.00,IC50=0.010uM
BindingDB: IC50=10.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270 R1279
Catalytic site (residue number reindexed from 1) D150 A152 R154 N155 D171 R180
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:5ftq, PDBe:5ftq, PDBj:5ftq
PDBsum5ftq
PubMed27003761
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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