Structure of PDB 7l5o Chain A Binding Site BS01
Receptor Information
>7l5o Chain A (length=267) Species:
9606
(Homo sapiens) [
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GLGYGSWEIDPKDLTFLKELGTGVVKYGKWRGQYDVAIKMIKEGSMSEDE
FIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRH
RFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFG
LSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIY
SLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADER
PTFKILLSNILDVMDEE
Ligand information
Ligand ID
R1L
InChI
InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1
InChIKey
LCFFREMLXLZNHE-GBOLQPHISA-N
SMILES
Software
SMILES
CACTVS 3.385
CC(C)(\C=C(C#N)\C(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN(CC6)C7COC7
ACDLabs 12.01
c2(cc(Oc1ccccc1)ccc2c3c7c(n(n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN(CC5)C6COC6)=O)ncnc7N)F
OpenEye OEToolkits 2.0.7
CC(C)(C=C(C#N)C(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C7COC7
OpenEye OEToolkits 2.0.7
CC(C)(/C=C(\C#N)/C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C7COC7
CACTVS 3.385
CC(C)(C=C(C#N)C(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN(CC6)C7COC7
Formula
C36 H40 F N9 O3
Name
(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile;
Rilzabrutinib
ChEMBL
CHEMBL3702854
DrugBank
DB17709
ZINC
ZINC000207730864
PDB chain
7l5o Chain A Residue 701 [
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Receptor-Ligand Complex Structure
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PDB
7l5o
The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases
Resolution
1.21 Å
Binding residue
(original residue number in PDB)
L408 V416 A428 M449 T474 M477 G480 C481 N484 L528 S538 D539 F540
Binding residue
(residue number reindexed from 1)
L20 V25 A37 M58 T83 M86 G89 C90 N93 L137 S147 D148 F149
Annotation score
1
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:7l5o
,
PDBe:7l5o
,
PDBj:7l5o
PDBsum
7l5o
PubMed
UniProt
Q06187
|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)
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