Structure of PDB 5iuh Chain A Binding Site BS01

Receptor Information
>5iuh 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]
NPNYSFAGKTSSISDLKEVPRKNITLIRGLGEVYEGQVSGPLQVAVKTLP
EVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGD
LKSFLRETRPRPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCL
LTCPGPGRVAKIGDFGMACAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLL
WEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQ
PEDRPNFAIILERIEYCTQDPDVINTALPIEYGPL
Ligand information
Ligand ID34Y
InChIInChI=1S/C30H36N8O3/c1-19(2)26-17-28(36-41-26)33-30(40)31-24-10-9-23(15-20(24)3)25-16-27(35-34-25)32-29(39)22-7-5-21(6-8-22)18-38-13-11-37(4)12-14-38/h5-10,15-17,19H,11-14,18H2,1-4H3,(H2,31,33,36,40)(H2,32,34,35,39)
InChIKeyDGTHZVANBQORTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)C)c3cc([nH]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
ACDLabs 12.01C(c5onc(NC(Nc1ccc(cc1C)c4cc(NC(=O)c2ccc(cc2)CN3CCN(CC3)C)nn4)=O)c5)(C)C
CACTVS 3.385CC(C)c1onc(NC(=O)Nc2ccc(cc2C)c3cc([nH]n3)NC(=O)c4ccc(CN5CCN(C)CC5)cc4)c1
FormulaC30 H36 N8 O3
Name4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide
ChEMBLCHEMBL3810133
DrugBank
ZINCZINC000584904660
PDB chain5iuh 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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PDB5iuh Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E1167 I1171 F1174 V1180 L1196 E1197 M1199 A1200 G1201 G1202 F1245 H1247 L1256 G1269 D1270
Binding residue
(residue number reindexed from 1)		E64 I68 F71 V77 L93 E94 M96 A97 G98 G99 F139 H141 L150 G163 D164
Annotation score1
Binding affinityMOAD: ic50=402nM
PDBbind-CN: -logKd/Ki=6.40,IC50=402nM
BindingDB: IC50=402nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D143 A145 R147 N148 D164
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:5iuh, PDBe:5iuh, PDBj:5iuh
PDBsum5iuh
PubMed27031565
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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