Structure of PDB 6mx8 Chain A Binding Site BS01

Receptor Information
>6mx8 Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNYCFAGKTSSISDLKEVPRKNITLIRGLGHGEVYEGQVSPLQVAVKTLP
EVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGD
LKSFLRETRPRPPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNC
LLTCPGPGRVAKIGDFGMACAMLPVKWMPPEAFMEGIFTSKTDTWSFGVL
LWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQH
QPEDRPNFAIILERIEYCTQDPDVINTALPIE
Ligand information
Ligand ID6GY
InChIInChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
InChIKeyAILRADAXUVEEIR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(cnc(nc1Nc2c(P(C)(=O)C)cccc2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl
OpenEye OEToolkits 2.0.4CN1CCN(CC1)C2CCN(CC2)c3ccc(c(c3)OC)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl
CACTVS 3.385COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N5CCN(C)CC5
FormulaC29 H39 Cl N7 O2 P
Name5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine;
Brigatinib
ChEMBLCHEMBL3545311
DrugBankDB12267
ZINCZINC000148723177
PDB chain6mx8 Chain A Residue 1500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mx8 Discovery of Brigatinib (AP26113), a Phosphine Oxide-Containing, Potent, Orally Active Inhibitor of Anaplastic Lymphoma Kinase.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		L1122 A1148 M1199 A1200 G1202 E1210 L1256 D1270
Binding residue
(residue number reindexed from 1)		L29 A45 M96 A97 G99 E107 L151 D165
Annotation score1
Binding affinityMOAD: ic50=0.37nM
PDBbind-CN: -logKd/Ki=9.43,IC50=0.37nM
BindingDB: IC50=0.370000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D144 R148 N149 D165
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:6mx8, PDBe:6mx8, PDBj:6mx8
PDBsum6mx8
PubMed27144831
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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