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Structure paper

TitleAccelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 59, Page 2046-2062, Year 2019
Publish dateDec 20, 2018 (structure data deposition date)
AuthorsDamm-Ganamet, K.L. / Arora, N. / Becart, S. / Edwards, J.P. / Lebsack, A.D. / McAllister, H.M. / Nelen, M.I. / Rao, N.L. / Westover, L. / Wiener, J.J.M. / Mirzadegan, T.
External linksJ. Chem. Inf. Model. / PubMed:30817167
MethodsX-ray diffraction
Resolution1.4 - 2.41 Å
Structure data

PDB-6nfh:
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
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-6nfi:
BTK in complex with inhibitor N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2.41 Å

Chemicals

ChemComp-KLM:
8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-KLP:
N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Bruton Tyrosine kinase / BTK / Kinase / BTK inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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