Structure of PDB 4joa Chain A Binding Site BS01

Receptor Information
>4joa Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKEVPRKNITLIRGLGVYEGQVSLQVAVKTLPDFLMEALIISKFNHQNI
VRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRLAMLDLLHVARDIAC
GCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYAMLPVKW
MPPEAGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRM
DPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALP
Ligand information
Ligand ID3DK
InChIInChI=1S/C21H16F2N6/c1-28-10-15(7-26-28)13-5-18-19(9-25-21(18)24-6-13)16-8-27-29(12-16)11-14-4-17(22)2-3-20(14)23/h2-10,12H,11H2,1H3,(H,24,25)
InChIKeySDWMCZUOCJDBOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cc(c(F)cc1)Cn2ncc(c2)c5c4cc(c3cn(nc3)C)cnc4nc5
CACTVS 3.370Cn1cc(cn1)c2cnc3[nH]cc(c4cnn(Cc5cc(F)ccc5F)c4)c3c2
OpenEye OEToolkits 1.7.6Cn1cc(cn1)c2cc3c(c[nH]c3nc2)c4cnn(c4)Cc5cc(ccc5F)F
FormulaC21 H16 F2 N6
Name3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
ChEMBLCHEMBL2418761
DrugBank
ZINCZINC000095921281
PDB chain4joa 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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PDB4joa Discovery of 7-azaindole based anaplastic lymphoma kinase (ALK) inhibitors: wild type and mutant (L1196M) active compounds with unique binding mode
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A1148 E1167 I1171 I1194 L1196 E1197 M1199 L1256 G1269
Binding residue
(residue number reindexed from 1)		A28 E38 I42 I65 L67 E68 M70 L121 G134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.54,IC50=29nM
BindingDB: IC50=29nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D114 A116 R118 N119 D135
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:4joa, PDBe:4joa, PDBj:4joa
PDBsum4joa
PubMed23880539
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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