Structure of PDB 8flh Chain A Binding Site BS01

Receptor Information
>8flh 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]
YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDE
FIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRH
RFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFG
LSRYVLDDEYTSSGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYS
LGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERP
TFKILLSNILDVMDEE
Ligand information
Ligand IDY8H
InChIInChI=1S/C21H24Cl2N6O/c1-28(21-18-5-6-24-20(18)26-13-27-21)17-4-2-3-7-29(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16/h5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27)/t17-/m1/s1
InChIKeyOGVYBLOWEVEGIK-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1c2cc[nH]c2ncn1)C3CCCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl
OpenEye OEToolkits 2.0.7CN(c1c2cc[nH]c2ncn1)[C@@H]3CCCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl
CACTVS 3.385CN([CH]1CCCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34
CACTVS 3.385CN([C@@H]1CCCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34
ACDLabs 12.01O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncnc2[NH]ccc21
FormulaC21 H24 Cl2 N6 O
Name2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one
ChEMBL
DrugBank
ZINC
PDB chain8flh Chain A Residue 703 [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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PDB8flh Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		F413 G414 V415 V416 A428 K430 M431 Y476 M477 L528 D539 L542
Binding residue
(residue number reindexed from 1)		F22 G23 V24 V25 A37 K39 M40 Y85 M86 L137 D148 L151
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
View graph for
Biological Process
External links
PDB RCSB:8flh, PDBe:8flh, PDBj:8flh
PDBsum8flh
PubMed36538993
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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