Structure of PDB 4mkc Chain A Binding Site BS01

Receptor Information
>4mkc Chain A (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSSPLQVA
VKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLEL
MAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHR
DIAARNCLLTCPGPGRVAKIGDFGMARDIYRAGYYRKGGCAMLPVKWMPP
EAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRM
DPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALP
IEY
Ligand information
Ligand ID4MK
InChIInChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
InChIKeyVERWOWGGCGHDQE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(c(cc1C2CCNCC2)OC(C)C)Nc3ncc(c(n3)Nc4ccccc4S(=O)(=O)C(C)C)Cl
CACTVS 3.385CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3
ACDLabs 12.01O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3cc(c(cc3OC(C)C)C4CCNCC4)C)C(C)C
FormulaC28 H36 Cl N5 O3 S
Name5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine;
Ceritinib;
LDK378
ChEMBLCHEMBL2403108
DrugBankDB09063
ZINCZINC000096272772
PDB chain4mkc Chain A Residue 1503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mkc The ALK Inhibitor Ceritinib Overcomes Crizotinib Resistance in Non-Small Cell Lung Cancer.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		L1122 H1124 V1130 A1148 K1150 L1196 M1199 A1200 G1202 D1203 S1206 L1256
Binding residue
(residue number reindexed from 1)		L30 H32 V38 A50 K52 L98 M101 A102 G104 D105 S108 L158
Annotation score1
Binding affinityBindingDB: IC50=<5.00nM,Ki=3700nM,EC50=3490nM,Kd=1.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D151 A153 R155 N156 D172
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:4mkc, PDBe:4mkc, PDBj:4mkc
PDBsum4mkc
PubMed24675041
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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