Structure of PDB 4anq Chain A Binding Site BS01

Receptor Information
>4anq Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPNYCFAGKTSSISDLKEVPRKNITLIRGLGAFGEVYEGQVPLQVAVKTL
PEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGG
DLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAA
RNCLLTCPGPGRVAKIADFGMARDIYRGGCAMLPVKWMPPEAFMEGIFTS
KTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPV
YRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY
Ligand information
Ligand IDVGH
InChIInChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
InChIKeyKTEIFNKAUNYNJU-GFCCVEGCSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1ccc(F)c(Cl)c1C(Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4)C
OpenEye OEToolkits 1.6.1C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
CACTVS 3.352C[CH](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
OpenEye OEToolkits 1.6.1CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
CACTVS 3.352C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
FormulaC21 H22 Cl2 F N5 O
Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine;
CRIZOTINIB
ChEMBLCHEMBL601719
DrugBankDB08865
ZINCZINC000035902489
PDB chain4anq Chain A Residue 9000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4anq Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		A1148 M1199 A1200 G1202 R1214 N1254 L1256 A1269 D1270 Y1401
Binding residue
(residue number reindexed from 1)		A46 M97 A98 G100 R112 N152 L154 A167 D168 Y293
Annotation score1
Binding affinityMOAD: ic50=605nM
PDBbind-CN: -logKd/Ki=6.22,IC50=605nM
BindingDB: IC50=20nM,Ki=8.2nM,EC50=22840nM,Kd=3.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270 L1291
Catalytic site (residue number reindexed from 1) D147 A149 R151 N152 D168 L183
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:4anq, PDBe:4anq, PDBj:4anq
PDBsum4anq
PubMed24432909
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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