Structure of PDB 4fnz Chain A Binding Site BS01

Receptor Information
>4fnz Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPNYSFAGKTSSISDLKEVPRKNITLIRGLGHGEVYEGQVSGSPLQVAVK
TLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMA
GGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDI
AARNCLLTCPGPGRVAKIGDFGCAMLPVKWMPPEAFMEGIFTSKTDTWSF
GVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQC
WQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYG
Ligand information
Ligand IDNZF
InChIInChI=1S/C27H30F3N5O5/c1-37-21-13-19(14-22(38-2)24(21)39-3)33-26-31-10-9-23(34-26)35-11-5-7-18(16-35)25(36)32-15-17-6-4-8-20(12-17)40-27(28,29)30/h4,6,8-10,12-14,18H,5,7,11,15-16H2,1-3H3,(H,32,36)(H,31,33,34)/t18-/m0/s1
InChIKeyLDRVTAIULYJYRP-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(Nc2nccc(n2)N3CCC[CH](C3)C(=O)NCc4cccc(OC(F)(F)F)c4)cc(OC)c1OC
CACTVS 3.370COc1cc(Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4cccc(OC(F)(F)F)c4)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)Nc2nccc(n2)N3CCCC(C3)C(=O)NCc4cccc(c4)OC(F)(F)F
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4cccc(c4)OC(F)(F)F
ACDLabs 12.01FC(F)(F)Oc1cccc(c1)CNC(=O)C4CCCN(c2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3)C4
FormulaC27 H30 F3 N5 O5
Name(3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
ChEMBLCHEMBL2023556
DrugBank
ZINCZINC000072318204
PDB chain4fnz Chain A Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fnz The R1275Q Neuroblastoma Mutant and Certain ATP-competitive Inhibitors Stabilize Alternative Activation Loop Conformations of Anaplastic Lymphoma Kinase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L1122 A1148 K1150 I1171 V1180 M1199 A1200 G1202 H1247 L1256 I1268 G1269 D1270 F1271
Binding residue
(residue number reindexed from 1)		L30 A48 K50 I71 V80 M99 A100 G102 H147 L156 I168 G169 D170 F171
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,IC50=0.016uM
BindingDB: IC50=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D149 A151 R153 N154 D170
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:4fnz, PDBe:4fnz, PDBj:4fnz
PDBsum4fnz
PubMed22932897
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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