Structure of PDB 5iui Chain A Binding Site BS01

Receptor Information
>5iui 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]
MTDYNPNYSFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGP
SPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPR
FILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEE
NHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRAGGCAMLPVKWMP
PEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGR
MDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTAL
PIE
Ligand information
Ligand ID45Q
InChIInChI=1S/C23H28N6O/c1-16-13-19(7-8-20(16)24)21-14-22(27-26-21)25-23(30)18-5-3-17(4-6-18)15-29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15,24H2,1-2H3,(H2,25,26,27,30)
InChIKeyBUBLMWQDUODHGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(N)c(C)c4
OpenEye OEToolkits 2.0.4Cc1cc(ccc1N)c2cc([nH]n2)NC(=O)c3ccc(cc3)CN4CCN(CC4)C
ACDLabs 12.01c2(nnc(c1cc(c(N)cc1)C)c2)NC(c3ccc(cc3)CN4CCN(CC4)C)=O
FormulaC23 H28 N6 O
NameN-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
ChEMBLCHEMBL3809012
DrugBank
ZINCZINC000584904640
PDB chain5iui 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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PDB5iui Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).
Resolution1.88 Å
Binding residue
(original residue number in PDB)		L1122 F1127 A1148 V1180 L1196 E1197 M1199 A1200 G1201 G1202 L1256 G1269
Binding residue
(residue number reindexed from 1)		L34 F39 A56 V88 L104 E105 M107 A108 G109 G110 L164 G177
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.00,IC50>10000nM
BindingDB: IC50=>10000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270 R1279
Catalytic site (residue number reindexed from 1) D157 A159 R161 N162 D178 R187
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:5iui, PDBe:5iui, PDBj:5iui
PDBsum5iui
PubMed27031565
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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