Structure of PDB 2xp2 Chain A Binding Site BS01

Receptor Information
>2xp2 Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPNYCFAGKTSSISDLKEVPRKNITLIRGLGAFGEVYEGQVPLQVAVKTL
PEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGG
DLKSFLRETRPRPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNC
LLTCPGPGRVAKIGDFGMARDIYRMLPVKWMPPEAFMEGIFTSKTDTWSF
GVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQC
WQHQPEDRPNFAIILERIEYCTQDPDVINTALPIE
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 chain2xp2 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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PDB2xp2 Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A1148 M1199 A1200 G1202 P1215 N1254 L1256 G1269 I1399 E1400
Binding residue
(residue number reindexed from 1)		A46 M97 A98 G100 P113 N149 L151 G164 I284 E285
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,IC50<1.0nM
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
Catalytic site (residue number reindexed from 1) D144 A146 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:2xp2, PDBe:2xp2, PDBj:2xp2
PDBsum2xp2
PubMed21812414
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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