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PDBsum entry 6nfi
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Transferase/transferase inhibitor
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PDB id
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6nfi
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PDB id:
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| Name: |
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Transferase/transferase inhibitor
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Title:
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Btk in complex with inhibitor n-(3-{[(2,6-dimethylphenyl) methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide
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Structure:
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Tyrosine-protein kinase btk. Chain: a. Fragment: kinase domain (unp residues 392-659). Synonym: agammaglobulinemia tyrosine kinase, atk, b-cell progenitor kinase, bpk, bruton tyrosine kinase. Engineered: yes
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Source:
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Homo sapiens. Human. Organism_taxid: 9606. Gene: btk, agmx1, atk, bpk. Expressed in: escherichia coli. Expression_system_taxid: 562
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Resolution:
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2.41Å
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R-factor:
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0.220
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R-free:
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0.248
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Authors:
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K.L.Damm-Ganamet,T.Mirzadegan
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Key ref:
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K.L.Damm-Ganamet
et al.
(2019).
Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
J Chem Inf Model,
59,
2046-2062.
PubMed id:
DOI:
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Date:
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20-Dec-18
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Release date:
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13-Mar-19
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PROCHECK
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Headers
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References
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Q06187
(BTK_HUMAN) -
Tyrosine-protein kinase BTK from Homo sapiens
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Seq:
Struc:
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659 a.a.
243 a.a.
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Key: |
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PfamA domain |
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Secondary structure |
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Enzyme class:
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E.C.2.7.10.2
- non-specific protein-tyrosine kinase.
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Reaction:
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L-tyrosyl-[protein] + ATP = O-phospho-L-tyrosyl-[protein] + ADP + H+
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L-tyrosyl-[protein]
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+
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ATP
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=
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O-phospho-L-tyrosyl-[protein]
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+
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ADP
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+
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H(+)
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Molecule diagrams generated from .mol files obtained from the
KEGG ftp site
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DOI no:
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J Chem Inf Model
59:2046-2062
(2019)
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PubMed id:
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Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
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K.L.Damm-Ganamet,
N.Arora,
S.Becart,
J.P.Edwards,
A.D.Lebsack,
H.M.McAllister,
M.I.Nelen,
N.L.Rao,
L.Westover,
J.J.M.Wiener,
T.Mirzadegan.
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ABSTRACT
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At the onset of a drug discovery program, the goal is to identify novel
compounds with appropriate chemical features that can be taken forward as lead
series. Here, we describe three prospective case studies, Bruton Tyrosine Kinase
(BTK), RAR-Related Orphan Receptor γ t (RORγt), and Human Leukocyte Antigen DR
isotype (HLA-DR) to illustrate the positive impact of high throughput virtual
screening (HTVS) on the successful identification of novel chemical series. Each
case represents a project with a varying degree of difficulty due to the amount
of structural and ligand information available internally or in the public
domain to utilize in the virtual screens. We show that HTVS can be effectively
employed to identify a diverse set of potent hits for each protein system even
when the gold standard, high resolution structural data or ligand binding data
for benchmarking, is not available.
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Links
