ISDA: 9Y5D

Deposition Date 2025-09-04

Release Date 2026-07-15

Last Version Date 2026-07-15

Entry Detail

PDB ID:

9Y5D

Keywords:

TRANSFERASE

Title:

Co-crystal structure of BTK kinase domain with non-covalent inhibitor

Biological Source:

Source Organism(s):

Homo sapiens (Taxon ID: 9606)

Expression System(s):

Spodoptera aff. frugiperda 1 bold-2017

Method Details:

Experimental Method:

X-RAY DIFFRACTION

Resolution:

1.66 Å

R-Value Free:

0.20

R-Value Work:

0.16

Space Group:

P 21 21 2

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Macromolecular Entities

Structures with similar UniProt ID

Structural Superimposition Protein Blast

Polymer Type:polypeptide(L)
Molecule:Tyrosine-protein kinase BTK
Gene (Uniprot):BTK
Chain IDs:A
Chain Length:278
Number of Molecules:1
Biological Source:Homo sapiens

UniProt ID:Q06187 Pfam ID:PF07714 EC:2.7.10.2

Ligand Molecules

1PE

A1CSM

DMS

IMD

Primary Citation

Strategic Use of Benzylic Alcohols Reveals Cryptic Hydrogen-Bonding Interactions: Discovery of HBC-12551 as a Potent Noncovalent Bruton's Tyrosine Kinase Inhibitor.

Liu, G, Liu, S, Cho, S, Chae, H.D, Zhou, W, Zhang, L, Khanna, A, Zeng, X, Du, X, Zhu, H, Chang, T.P, Max, N, Kumar, M, Chen, C, Lee, L.Show

J.Med.Chem. 69 2867 2887 (2026)

PMID: 41616212 DOI: 10.1021/acs.jmedchem.5c02785

Primary Citation of related structures

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