5P9L: BTK1

BTK1 in complex with cc 292. Determined by X-ray diffraction at 1.25 Å resolution. Released 24 May 2017.

Method: X-ray diffraction
Resolution: 1.25 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,291
Mol. weight: 32.75 kDa
Ligands: 7G9
Released: 24 May 2017

Explore 5P9L in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5P9L contains 17 α-helices and 12 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 17 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	396	1	1
α-helix	399-401	3
β-strand	402-407	6	1
β-strand	416-421	6	1
β-strand	425-432	8	1
β-strand	437	1	2
α-helix	439-449	11
β-strand	457	1	3
α-helix	458-459	2
β-strand	460-464	5	1
β-strand	470-474	5	1
β-strand	481	1	3
α-helix	482-487	6
α-helix	489-491	3
α-helix	495-514	20
α-helix	524-526	3
β-strand	527-529	3	3
β-strand	535-537	3	3
α-helix	542-545	4
β-strand	546	1	2
α-helix	561-563	3
α-helix	566-571	6
α-helix	576-591	16
α-helix	595-596	2
α-helix	603-611	9
α-helix	624-632	9
α-helix	638-640	3
α-helix	642-643	2
α-helix	644-656	13

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Tyrosine-protein kinase BTK	A	protein	279	Homo sapiens	Q06187 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>5P9L_1 Tyrosine-protein kinase BTK (chains A)
GKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSED
EFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLE
MCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFP
VRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPH
LASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES

Ligands and cofactors

ID	Name	Formula	Copies
7G9	~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]…	C22 H24 F N5 O3	1

Primary citation

Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Bender, A.T., Gardberg, A., Pereira, A. et al. Mol Pharmacol (2017) 91:208-219. DOI 10.1124/mol.116.107037 · PubMed

Other PDB entries of the same protein (UniProt Q06187 (AlphaFold model), which also has an AlphaFold model), best resolution first:

5P9J 1.08 Å, BTK1 cocrystallized with ibrutinib
6DI1 1.1 Å, Crystal structure of btk in complex with covalent fragment ligand
5P9I 1.11 Å, BTK1 soaked with ibrutinib-rev
6HRP 1.12 Å, CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(dimethylamino)-2-[2-(hydroxymeth…
6E4F 1.15 Å, Crystal structure of ARQ 531 in complex with the kinase domain of BTK
4RFZ 1.17 Å, Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-8-fluoro-2-[2-(hy…
7L5O 1.21 Å, Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK
6DI9 1.25 Å, Crystal structure of btk in complex with covalent inhibitor
6J6M 1.25 Å, Co-crystal structure of BTK kinase domain with Zanubrutinib
7N5O 1.25 Å, Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor
5P9K 1.28 Å, Crystal structure of btk with cnx 774
6BLN 1.3 Å, BTK complex with compound 13

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