Structure of PDB 6j6m Chain A Binding Site BS01

Receptor Information
>6j6m Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEF
IEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHR
FQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGL
SRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYS
LGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERP
TFKILLSNILDVMDEES
Ligand information
Ligand IDBA0
InChIInChI=1S/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,18,22,29H,2,12-17H2,1H3,(H2,28,34)/t22-/m0/s1
InChIKeyWVLVCHIIZKJCHR-QFIPXVFZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1CN(C(CC)=O)CCC1C3CCNc2c(C(N)=O)c(nn23)c4ccc(cc4)Oc5ccccc5
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c3C(=O)N)c4ccc(cc4)Oc5ccccc5
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC(CC1)C2CCNc3n2nc(c3C(=O)N)c4ccc(cc4)Oc5ccccc5
CACTVS 3.385CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c4ccc(Oc5ccccc5)cc4)c3C(N)=O
CACTVS 3.385CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc(c4ccc(Oc5ccccc5)cc4)c3C(N)=O
FormulaC27 H31 N5 O3
Name(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;
Zanubrutinib
ChEMBL
DrugBank
ZINC
PDB chain6j6m 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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PDB6j6m Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		V416 A428 K430 M449 T474 Y476 M477 G480 C481 L528 S538 D539 F540
Binding residue
(residue number reindexed from 1)		V24 A36 K38 M57 T82 Y84 M85 G88 C89 L136 S146 D147 F148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.52,IC50=0.30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D129 R133 N134 D147
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
View graph for
Biological Process
External links
PDB RCSB:6j6m, PDBe:6j6m, PDBj:6j6m
PDBsum6j6m
PubMed31381333
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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