Structure of PDB 7ltz Chain A Binding Site BS01

Receptor Information
>7ltz Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFI
EEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRF
QTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLS
RYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSL
GKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPT
FKILLSNILDVMDEE
Ligand information
Ligand IDYDA
InChIInChI=1S/C28H34N10O2/c1-28(2,3)38-15-25(34-35-38)26(39)32-24-8-10-37(21-16-40-17-21)13-19-11-18(5-6-22(19)24)23-7-9-29-27(33-23)31-20-12-30-36(4)14-20/h5-7,9,11-12,14-15,21,24H,8,10,13,16-17H2,1-4H3,(H,32,39)(H,29,31,33)/t24-/m1/s1
InChIKeyJSAQBOQCZJHWMA-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(Nc2nccc(n2)c3ccc4[CH](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1
CACTVS 3.385Cn1cc(Nc2nccc(n2)c3ccc4[C@@H](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1
OpenEye OEToolkits 2.0.7CC(C)(C)n1cc(nn1)C(=O)N[C@@H]2CCN(Cc3c2ccc(c3)c4ccnc(n4)Nc5cnn(c5)C)C6COC6
OpenEye OEToolkits 2.0.7CC(C)(C)n1cc(nn1)C(=O)NC2CCN(Cc3c2ccc(c3)c4ccnc(n4)Nc5cnn(c5)C)C6COC6
FormulaC28 H34 N10 O2
Name1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide
ChEMBLCHEMBL5083772
DrugBank
ZINC
PDB chain7ltz 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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PDB7ltz Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		L408 T410 G411 F413 V416 A428 K430 Y476 M477 G480 L528 D539
Binding residue
(residue number reindexed from 1)		L15 T17 G18 F20 V23 A35 K37 Y83 M84 G87 L135 D146
Annotation score1
Binding affinityBindingDB: IC50=<1.000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7ltz, PDBe:7ltz, PDBj:7ltz
PDBsum7ltz
PubMed34734694
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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