Structure of PDB 4z55 Chain A Binding Site BS01

Receptor Information
>4z55 Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSPLQVAV
KTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELM
AGGDLKSFLRETRPRPLAMLDLLHVARDIACGCQYLEENHFIHRDIAARN
CLLTCPGPGRVAKIGDFGMARDIYRAGYYKGGCAMLPVKWMPPEAFMEGI
FTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCP
GPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPI
Ligand information
Ligand ID4LO
InChIInChI=1S/C30H39N7O3S/c1-18(2)40-26-16-22(21-11-13-37(6)14-12-21)20(5)15-25(26)33-30-34-28(23-17-31-36-29(23)35-30)32-24-9-7-8-10-27(24)41(38,39)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H3,31,32,33,34,35,36)
InChIKeyCWXBESRGEPLREF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)Oc1c(cc(C)c(c1)C2CCN(C)CC2)Nc5nc(Nc3c(cccc3)S(=O)(=O)C(C)C)c4cnnc4n5
OpenEye OEToolkits 1.9.2Cc1cc(c(cc1C2CCN(CC2)C)OC(C)C)Nc3nc4c(c[nH]n4)c(n3)Nc5ccccc5S(=O)(=O)C(C)C
CACTVS 3.385CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3nc(Nc4ccccc4[S](=O)(=O)C(C)C)c5c[nH]nc5n3
FormulaC30 H39 N7 O3 S
NameN~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
ChEMBLCHEMBL4798141
DrugBank
ZINCZINC000116480718
PDB chain4z55 Chain A Residue 1503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4z55 Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		L1122 H1124 V1130 A1148 K1150 L1196 M1199 A1200 G1202 S1206 L1256
Binding residue
(residue number reindexed from 1)		L30 H32 V38 A49 K51 L97 M100 A101 G103 S107 L152
Annotation score1
Binding affinityMOAD: ic50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270 R1279
Catalytic site (residue number reindexed from 1) D145 A147 R149 N150 D166 R175
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:4z55, PDBe:4z55, PDBj:4z55
PDBsum4z55
PubMed26750252
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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