Structure of PDB 4ccu Chain A Binding Site BS01

Receptor Information
>4ccu Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGEVYEGQVPLQVAVKTLP
EVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGD
LKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAAR
NCLLTCPGPGRVAKIGDFGMARDIYRGGCAMLPVKWMPPEAFMEGIFTSK
TDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVY
RIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY
Ligand information
Ligand IDAWF
InChIInChI=1S/C22H23FN6O2S/c1-12-19(32-21(28-12)22(3,4)30)14-9-18(20(24)25-11-14)31-13(2)16-10-15(23)5-6-17(16)29-26-7-8-27-29/h5-11,13,30H,1-4H3,(H2,24,25)/t13-/m1/s1
InChIKeyZRJMPUZTCOUGJH-CYBMUJFWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc2cc(c(n1nccn1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)C)cnc4N)C
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc2)N)OC(C)c3cc(ccc3n4nccn4)F
CACTVS 3.385C[CH](Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)ccc3n4nccn4
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3n4nccn4)F
CACTVS 3.385C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)ccc3n4nccn4
FormulaC22 H23 F N6 O2 S
Name2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
ChEMBLCHEMBL3128064
DrugBank
ZINCZINC000095921431
PDB chain4ccu 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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PDB4ccu The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L1122 V1130 A1148 M1199 G1202 D1203 N1254 L1256 G1269 D1270 Y1401
Binding residue
(residue number reindexed from 1)		L30 V35 A45 M96 G99 D100 N151 L153 G166 D167 Y292
Annotation score1
Binding affinityBindingDB: IC50=27nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D146 A148 R150 N151 D167
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:4ccu, PDBe:4ccu, PDBj:4ccu
PDBsum4ccu
PubMed24432909
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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