Structure of PDB 7l5p Chain A Binding Site BS01

Receptor Information
>7l5p Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDE
FIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRH
RFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFG
LSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIY
SLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADER
PTFKILLSNILDVMDEES
Ligand information
Ligand IDR1L
InChIInChI=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
InChIKeyLCFFREMLXLZNHE-GBOLQPHISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(\C=C(C#N)\C(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN(CC6)C7COC7
ACDLabs 12.01c2(cc(Oc1ccccc1)ccc2c3c7c(n(n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN(CC5)C6COC6)=O)ncnc7N)F
OpenEye OEToolkits 2.0.7CC(C)(C=C(C#N)C(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C7COC7
OpenEye OEToolkits 2.0.7CC(C)(/C=C(\C#N)/C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C7COC7
CACTVS 3.385CC(C)(C=C(C#N)C(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN(CC6)C7COC7
FormulaC36 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
ChEMBLCHEMBL3702854
DrugBankDB17709
ZINCZINC000207730864
PDB chain7l5p 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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PDB7l5p The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases
Resolution2.14 Å
Binding residue
(original residue number in PDB)		T410 V416 A428 K430 M449 V458 L460 T474 M477 G480 C481 N484 R525 L528 S538 D539 F540
Binding residue
(residue number reindexed from 1)		T19 V25 A37 K39 M58 V67 L69 T83 M86 G89 C90 N93 R134 L137 S147 D148 F149
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:7l5p, PDBe:7l5p, PDBj:7l5p
PDBsum7l5p
PubMed
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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