Structure of PDB 6tu9 Chain A Binding Site BS01

Receptor Information
>6tu9 Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPKSKAKELPLSAVRFMEELGECAFGKIYKGHLYLPGMDHAQLVAIKTLK
DYNNPQQWMEFQQEASLMAELHHPNIVCLLGAVTQEQPVCMLFEYINQGD
LHEFLIMRSDHGDFLHIAIQIAAGMEYLSSHFFVHKDLAARNILIGEQLH
VKISDLGLSREIYSADYYRSLLPIRWMPPEAIMYGKFSSDSDIWSFGVVL
WEIFSFGLQPYYGFSNQEVIEMVRKRQLLPCSEDCPPRMYSLMTECWNEI
PSRRPRFKDIHVRLRSW
Ligand information
Ligand ID0LI
InChIInChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
InChIKeyPHXJVRSECIGDHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4cccnn34)c(cc5)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
FormulaC29 H27 F3 N6 O
Name3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide;
Ponatinib
ChEMBLCHEMBL1171837
DrugBankDB08901
ZINCZINC000036701290
PDB chain6tu9 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tu9 Structural Insights into Pseudokinase Domains of Receptor Tyrosine Kinases.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		A504 E523 M527 F552 Y554 I555 V612 H613 L622 S632 D633
Binding residue
(residue number reindexed from 1)		A45 E64 M68 F93 Y95 I96 V134 H135 L144 S154 D155
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D615 R619 N620 D633
Catalytic site (residue number reindexed from 1) D137 R141 N142 D155
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6tu9, PDBe:6tu9, PDBj:6tu9
PDBsum6tu9
PubMed32619402
UniProtQ01973|ROR1_HUMAN Inactive tyrosine-protein kinase transmembrane receptor ROR1 (Gene Name=ROR1)

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