Structure of PDB 6tfp Chain A Binding Site BS01

Receptor Information
>6tfp Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEF
IEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHR
FQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGL
SRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYS
LGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERP
TFKILLSNILDVMDEE
Ligand information
Ligand IDN6Z
InChIInChI=1S/C27H29F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H,33,36)(H2,30,31,32)
InChIKeyCTBIYDHGUMTQNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(C)CCOc1c(ncnc1N)c2cc(cc(c2C)NC(=O)c3ccc(cc3F)C4CC4)F
CACTVS 3.385CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C
FormulaC27 H29 F2 N5 O3
Name~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
ChEMBLCHEMBL4468719
DrugBank
ZINC
PDB chain6tfp Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6tfp Discovery of LOU064 (Remibrutinib), a Potent and Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L408 G409 G411 Q412 F413 V416 A428 K430 M477 C481 N484 N526 L528 D539 L542 S543 Y551
Binding residue
(residue number reindexed from 1)		L16 G17 G19 Q20 F21 V24 A36 K38 M85 C89 N92 N134 L136 D147 L150 S151 Y159
Annotation score1
Binding affinityBindingDB: IC50=1300nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D129 R133 N134 D147
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6tfp, PDBe:6tfp, PDBj:6tfp
PDBsum6tfp
PubMed32083858
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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