Structure of PDB 4cd0 Chain A Binding Site BS01

Receptor Information
>4cd0 Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSPLQVAVK
TLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILMELMA
GGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDI
AARNCLLTCPGPGRVAKIGDFGMARDIYRGGCAMLPVKWMPPEAFMEGIF
TSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPG
PVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY
Ligand information
Ligand IDAWJ
InChIInChI=1S/C22H25FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,26-27,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
InChIKeyMXETZPYUZKZIMB-MCMMXHMISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)[C@@](C)(CO)O)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3N4NC=CN4)F
CACTVS 3.385C[CH](Oc1cc(cnc1N)c2sc(nc2C)[C](C)(O)CO)c3cc(F)ccc3N4NC=CN4
CACTVS 3.385C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)[C@](C)(O)CO)c3cc(F)ccc3N4NC=CN4
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)C(C)(CO)O)c2cc(c(nc2)N)OC(C)c3cc(ccc3N4NC=CN4)F
ACDLabs 12.01Fc2cc(c(N1NC=CN1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)CO)cnc4N)C
FormulaC22 H25 F N6 O3 S
Name(2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000103532818
PDB chain4cd0 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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PDB4cd0 The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		L1122 V1130 A1148 M1199 G1202 D1203 L1256 G1269 D1270 Y1401
Binding residue
(residue number reindexed from 1)		L29 V37 A48 M99 G102 D103 L156 G169 D170 Y295
Annotation score1
Binding affinityMOAD: Ki=0.2nM
PDBbind-CN: -logKd/Ki=9.70,Ki=0.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270 L1291
Catalytic site (residue number reindexed from 1) D149 A151 R153 N154 D170 L185
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:4cd0, PDBe:4cd0, PDBj:4cd0
PDBsum4cd0
PubMed24432909
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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