Structure of PDB 7lty Chain A Binding Site BS01

Receptor Information
>7lty Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEF
IEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHR
FQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGL
SRYVLFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTN
SETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILD
VMDEE
Ligand information
Ligand IDYD7
InChIInChI=1S/C26H33N7O2/c1-17(2)35-21-15-33(16-21)26(34)31-24-7-5-4-6-18-12-19(8-9-22(18)24)23-10-11-27-25(30-23)29-20-13-28-32(3)14-20/h8-14,17,21,24H,4-7,15-16H2,1-3H3,(H,31,34)(H,27,29,30)/t24-/m1/s1
InChIKeyHYNHKNQQFCVJGQ-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)OC1CN(C1)C(=O)NC2CCCCc3c2ccc(c3)c4ccnc(n4)Nc5cnn(c5)C
CACTVS 3.385CC(C)OC1CN(C1)C(=O)N[CH]2CCCCc3cc(ccc23)c4ccnc(Nc5cnn(C)c5)n4
CACTVS 3.385CC(C)OC1CN(C1)C(=O)N[C@@H]2CCCCc3cc(ccc23)c4ccnc(Nc5cnn(C)c5)n4
OpenEye OEToolkits 2.0.7CC(C)OC1CN(C1)C(=O)N[C@@H]2CCCCc3c2ccc(c3)c4ccnc(n4)Nc5cnn(c5)C
FormulaC26 H33 N7 O2
Name~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
ChEMBLCHEMBL5090290
DrugBank
ZINC
PDB chain7lty Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lty Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		L408 G409 T410 F413 V416 A428 K430 Y476 M477 G480 L528 D539 S543
Binding residue
(residue number reindexed from 1)		L16 G17 T18 F21 V24 A36 K38 Y84 M85 G88 L136 D147 S151
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7lty, PDBe:7lty, PDBj:7lty
PDBsum7lty
PubMed34734694
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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