Structure of PDB 5aac Chain A Binding Site BS01

Receptor Information
>5aac 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
EVYSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGD
LKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAAR
NCLLTCPGPGRVAKIGDFGMARDIYRGGCAMLPVKWMPPEAFMEGIFTSK
TDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVY
RIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY
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 chain5aac 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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PDB5aac Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		A1148 M1199 A1200 G1202 N1254 L1256 G1269 D1270 Y1401
Binding residue
(residue number reindexed from 1)		A45 M96 A97 G99 N151 L153 G166 D167 Y292
Annotation score1
Binding affinityMOAD: Ki=1.3nM
PDBbind-CN: -logKd/Ki=8.89,Ki=1.3nM
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) 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:5aac, PDBe:5aac, PDBj:5aac
PDBsum5aac
PubMed26698910
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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