Structure of PDB 6o8i Chain A Binding Site BS01

Receptor Information
>6o8i Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKFIEEAKV
MMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQL
LEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLD
DEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPY
ERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILL
SNILDVMDEE
Ligand information
Ligand IDLTJ
InChIInChI=1S/C20H25FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h4,6,9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/b6-4+/t13-/m0/s1
InChIKeyBCSXUDNOTSZTNK-BPJJOFIESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C3(CCCN(c1c2c(c(cc1F)C(=O)N)nc(C)c2C)C3)NC(C=[C@H]C)=O
OpenEye OEToolkits 2.0.7CC=CC(=O)NC1CCCN(C1)c2c(cc(c3c2c(c([nH]3)C)C)C(=O)N)F
CACTVS 3.385C/C=C/C(=O)N[C@H]1CCCN(C1)c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23
OpenEye OEToolkits 2.0.7C/C=C/C(=O)N[C@H]1CCCN(C1)c2c(cc(c3c2c(c([nH]3)C)C)C(=O)N)F
CACTVS 3.385CC=CC(=O)N[CH]1CCCN(C1)c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23
FormulaC20 H25 F N4 O2
Name4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6o8i Chain A Residue 4000 [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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PDB6o8i Discovery of Branebrutinib (BMS-986195): A Strategy for Identifying a Highly Potent and Selective Covalent Inhibitor Providing Rapid in Vivo Inactivation of Bruton's Tyrosine Kinase (BTK).
Resolution1.42 Å
Binding residue
(original residue number in PDB)		A428 Y476 M477 G480 C481 V546 L547
Binding residue
(residue number reindexed from 1)		A38 Y78 M79 G82 C83 V148 L149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.00,IC50=0.10nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D123 R127 N128 D141
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:6o8i, PDBe:6o8i, PDBj:6o8i
PDBsum6o8i
PubMed30893553
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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