Structure of PDB 5imx Chain A Binding Site BS01

Receptor Information
>5imx Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEVPRKNITLIRGLGHGAFGEVYEGQVSPLQVAVKTLLDFLMEALIISKF
NHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAML
DLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMA
RDICAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKS
NQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIE
YCTQDPDVINTALPIE
Ligand information
Ligand IDCZ4
InChIInChI=1S/C27H38ClN7O3S/c1-16(2)38-24-13-20(19-8-10-34(6)11-9-19)18(5)12-22(24)31-27-29-14-21(28)25(32-27)30-23-15-35(7)33-26(23)39(36,37)17(3)4/h12-17,19H,8-11H2,1-7H3,(H2,29,30,31,32)
InChIKeyCNIWZQPSVDYFSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1C2CCN(CC2)C)OC(C)C)Nc3ncc(c(n3)Nc4cn(nc4S(=O)(=O)C(C)C)C)Cl
CACTVS 3.385CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4cn(C)nc4[S](=O)(=O)C(C)C)n3
ACDLabs 12.01c3(Nc2ncc(Cl)c(Nc1c(S(=O)(=O)C(C)C)nn(c1)C)n2)cc(c(cc3OC(C)C)C4CCN(C)CC4)C
FormulaC27 H38 Cl N7 O3 S
Name5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine
ChEMBLCHEMBL3604632
DrugBank
ZINCZINC000473086724
PDB chain5imx Chain A Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5imx Design and synthesis of novel 3-sulfonylpyrazol-4-amino pyrimidines as potent anaplastic lymphoma kinase (ALK) inhibitors.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		L1122 G1123 G1125 A1148 K1150 L1196 M1199 G1202 D1203 L1256 D1270
Binding residue
(residue number reindexed from 1)		L14 G15 G17 A33 K35 L72 M75 G78 D79 L132 D146
Annotation score1
Binding affinityBindingDB: IC50=8.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D125 A127 R129 N130 D146
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:5imx, PDBe:5imx, PDBj:5imx
PDBsum5imx
PubMed26979157
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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