Structure of PDB 8fll Chain A Binding Site BS01

Receptor Information
>8fll Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIE
EAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQ
TQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSR
YVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLG
KMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTF
KILLSNILDVMDEE
Ligand information
Ligand IDY7W
InChIInChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1
InChIKeyFWZAWAUZXYCBKZ-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([C@@H](C)C(F)(F)F)c(N)c3C(N)=O
CACTVS 3.385COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([CH](C)C(F)(F)F)c(N)c3C(N)=O
OpenEye OEToolkits 2.0.7CC(C(F)(F)F)n1c(c(c(n1)c2ccc(cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N
OpenEye OEToolkits 2.0.7C[C@@H](C(F)(F)F)n1c(c(c(n1)c2ccc(cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N
ACDLabs 12.01FC(F)(F)C(C)n1nc(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C(N)=O
FormulaC22 H21 F4 N5 O3
Namepirtobrutinib;
5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL4650485
DrugBankDB17472
ZINC
PDB chain8fll Chain A Residue 701 [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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PDB8fll Preclinical characterization of pirtobrutinib, a highly selective, noncovalent (reversible) BTK inhibitor.
Resolution1.498 Å
Binding residue
(original residue number in PDB)		V416 A428 K430 M449 I472 T474 M477 L528 D539 F540 L542
Binding residue
(residue number reindexed from 1)		V22 A34 K36 M55 I78 T80 M83 L134 D145 F146 L148
Annotation score1
Enzymatic activity
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
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Biological Process
External links
PDB RCSB:8fll, PDBe:8fll, PDBj:8fll
PDBsum8fll
PubMed36796019
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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