› 6nfh

X-ray diffraction
1.4Å resolution

BTK in complex with inhibitor 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione

Released:
DOI: 10.2210/pdb6nfh/pdb
PDB entry 6nfh coloured by chain, front view.
PDB entry 6nfh coloured by chain, side view.
PDB entry 6nfh coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
Damm-Ganamet KL, Arora N, Becart S, Edwards JP, Lebsack AD, McAllister HM, Nelen MI, Rao NL, Westover L, Wiener JJM, Mirzadegan T
J Chem Inf Model 59 2046-2062 (2019)
PMID: 30817167

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: 271 amino acids
Theoretical weight: 31.6 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q06187 (Residues: 389-659; Coverage: 41%)
Gene names: AGMX1, ATK, BPK, BTK
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand KLM 1 x KLM
Ligand EDO 6 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P21212
Unit cell:
a: 72.123Å b: 104.367Å c: 38.14Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.16 0.156 0.205
Expression system: Escherichia coli

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Citations

1 review citation

Drug Design by Pharmacophore and Virtual Screening Approach.
Giordano et al. (2022)
7 other articles