Structure of PDB 4dce Chain A Binding Site BS01

Receptor Information
>4dce Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPNYSFAGKTSSISDLKEVPRKNITLIRGLGHGEVYEGQVSPSPLQVAVK
TLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMA
GGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDI
AARNCLLTCPGPGRVAKIGDFGGCAMLPVKWMPPEAFMEGIFTSKTDTWS
FGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQ
CWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYG
Ligand information
Ligand ID0JF
InChIInChI=1S/C27H33N5O4/c1-18-7-9-19(10-8-18)16-29-26(33)20-6-5-13-32(17-20)24-11-12-28-27(31-24)30-21-14-22(34-2)25(36-4)23(15-21)35-3/h7-12,14-15,20H,5-6,13,16-17H2,1-4H3,(H,29,33)(H,28,30,31)/t20-/m0/s1
InChIKeyBAQAWVMHTOQJCI-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CNC(=O)C2CCCN(C2)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC
CACTVS 3.370COc1cc(Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4ccc(C)cc4)cc(OC)c1OC
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CNC(=O)[C@H]2CCCN(C2)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC
ACDLabs 12.01O=C(NCc1ccc(cc1)C)C4CCCN(c2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3)C4
CACTVS 3.370COc1cc(Nc2nccc(n2)N3CCC[CH](C3)C(=O)NCc4ccc(C)cc4)cc(OC)c1OC
FormulaC27 H33 N5 O4
Name(3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
ChEMBLCHEMBL2023534
DrugBank
ZINCZINC000084586636
PDB chain4dce 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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PDB4dce Rapid development of piperidine carboxamides as potent and selective anaplastic lymphoma kinase inhibitors.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		A1148 K1150 I1171 F1174 V1180 L1196 M1199 G1202 L1256 G1269 D1270 F1271
Binding residue
(residue number reindexed from 1)		A48 K50 I71 F74 V80 L96 M99 G102 L156 G169 D170 F171
Annotation score1
Binding affinityMOAD: ic50=0.174uM
PDBbind-CN: -logKd/Ki=6.76,IC50=0.174uM
BindingDB: IC50=384nM
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:4dce, PDBe:4dce, PDBj:4dce
PDBsum4dce
PubMed22263917
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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