MolNFT v1 · #130309 · protein

BTK1 cocrystallized with RN983

5P9H · Tyrosine-protein kinase btk: “BTK1 cocrystallized with RN983”. X-ray diffraction, 1 ligand (7G7), 2 pockets (best druggability 0.74). MolNFT v1 #130309 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5P9H
Type: protein
Length: 264 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tyrosine-protein kinase btk
EC: 2.7.10.2
UniProt: Q06187
Ligands: 7G7
Pockets: 2 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein kinase btk (EC 2.7.10.2)	protein	264	43% helix, 17% strand	Q06187

Ligands and binding sites

7G7 · 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	474	0.74	0.83	61	7G7
2	55	0.34	0.77	10	empty

Compared structures

5P9H · BTK1 cocrystallized with RN983 · the same entry in another collection · chain A against A, TM-score 1.00
Q06187 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase btk (Q06187) · a predicted model of the same protein · chain A against A, TM-score 0.99

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q06187
Elsewhere: RCSB PDB 5P9H · PDBe 5P9H · UniProt Q06187

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