Structure of PDB 4cnh Chain B Binding Site BS01

Receptor Information
>4cnh Chain B (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSPLQVAV
KTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELM
AGGDLKSFLRETRPRPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAA
RNCLLTCPGPGRVAKIGDFGMARDIYRASYCAMLPVKWMPPEAFMEGIFT
SKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGP
VYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIE
Ligand information
Ligand ID3U9
InChIInChI=1S/C17H18FN5O2/c1-10(13-7-12(18)4-5-15(13)24-3)25-16-6-11(8-20-17(16)19)14-9-21-22-23(14)2/h4-10H,1-3H3,(H2,19,20)/t10-/m1/s1
InChIKeyGXUFIECYEKHMLD-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](c1cc(ccc1OC)F)Oc2cc(cnc2N)c3cnnn3C
ACDLabs 12.01Fc1cc(c(OC)cc1)C(Oc2cc(cnc2N)c3cnnn3C)C
CACTVS 3.385COc1ccc(F)cc1[CH](C)Oc2cc(cnc2N)c3cnnn3C
CACTVS 3.385COc1ccc(F)cc1[C@@H](C)Oc2cc(cnc2N)c3cnnn3C
OpenEye OEToolkits 1.7.6CC(c1cc(ccc1OC)F)Oc2cc(cnc2N)c3cnnn3C
FormulaC17 H18 F N5 O2
Name3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1H-1,2,3-triazol-5-yl)pyridin-2-amine
ChEMBLCHEMBL3286808
DrugBank
ZINCZINC000098208469
PDB chain4cnh Chain A Residue 2402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cnh Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I1399 E1400
Binding residue
(residue number reindexed from 1)		I292 E293
Annotation score1
Binding affinityMOAD: Ki=4nM
BindingDB: IC50=95nM,Ki=4.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D147 A149 R151 N152 D168
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:4cnh, PDBe:4cnh, PDBj:4cnh
PDBsum4cnh
PubMed24819116
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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