› 6ep9

X-ray diffraction
2.01Å resolution

Crystal structure of BTK kinase domain complexed with N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide

Released:
DOI: 10.2210/pdb6ep9/pdb
PDB entry 6ep9 coloured by chain, front view.
PDB entry 6ep9 coloured by chain, side view.
PDB entry 6ep9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
Nittinger E, Gibbons P, Eigenbrot C, Davies DR, Maurer B, Yu CL, Kiefer JR, Kuglstatter A, Murray J, Ortwine DF, Tang Y, Tsui V
J Comput Aided Mol Des 33 307-330 (2019)
PMID: 30756207

Function and Biology Details

Reaction catalysed: 
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170299 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase BTK Chain: A
Molecule details ›
Chain: A
Length: 283 amino acids
Theoretical weight: 32.52 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q06187 (Residues: 378-659; Coverage: 43%)
Gene names: AGMX1, ATK, BPK, BTK
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand BNB 1 x BNB
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-1
Spacegroup: P21212
Unit cell:
a: 72.408Å b: 106.948Å c: 38.126Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.199 0.239
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Recent PELE Developments and Applications in Drug Discovery Campaigns.
Puch-Giner et al. (2022)
1 more

1 mention without citation

Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method.
Lukac et al. (2021)