Structure of PDB 4fob Chain A Binding Site BS01

Receptor Information
>4fob Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPNYSFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSSPLQVA
VKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLEL
MAGGDLKSFLRETRPRPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIA
ARNCLLTCPGPGRVAKIGDFGMARDIYRAGCAMLPVKWMPPEAFMEGIFT
SKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGP
VYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYG
Ligand information
Ligand ID0US
InChIInChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37)/t22-,25+
InChIKeyLWJAHJMKAARBCO-WZJNIGMMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[CH]1CC[CH](CC1)n2c(NC(=O)c3cccc(c3)[S](=O)(=O)NCC=C)nc4cc(CN5CCCCC5)ccc24
ACDLabs 12.01O=S(=O)(NC/C=C)c1cccc(c1)C(=O)Nc2nc4cc(ccc4n2C3CCC(CO)CC3)CN5CCCCC5
CACTVS 3.370OC[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3cccc(c3)[S](=O)(=O)NCC=C)nc4cc(CN5CCCCC5)ccc24
OpenEye OEToolkits 1.7.6C=CCNS(=O)(=O)c1cccc(c1)C(=O)Nc2nc3cc(ccc3n2C4CCC(CC4)CO)CN5CCCCC5
FormulaC30 H39 N5 O4 S
NameN-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide
ChEMBLCHEMBL2172322
DrugBank
ZINC
PDB chain4fob 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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PDB4fob The Discovery and Optimization of a Novel Class of Potent, Selective, and Orally Bioavailable Anaplastic Lymphoma Kinase (ALK) Inhibitors with Potential Utility for the Treatment of Cancer.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L1122 V1130 A1148 L1196 E1197 M1199 G1201 G1202 L1256 G1269
Binding residue
(residue number reindexed from 1)		L30 V38 A50 L98 E99 M101 G103 G104 L155 G168
Annotation score1
Binding affinityMOAD: ic50=0.005uM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270 R1279
Catalytic site (residue number reindexed from 1) D148 A150 R152 N153 D169 R178
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:4fob, PDBe:4fob, PDBj:4fob
PDBsum4fob
PubMed22734674
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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