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Structure paper

TitleAugmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 60, Page 4144-4152, Year 2020
Publish dateJan 24, 2020 (structure data deposition date)
AuthorsYan, X.C. / Sanders, J.M. / Gao, Y.D. / Tudor, M. / Haidle, A.M. / Klein, D.J. / Converso, A. / Lesburg, C.A. / Zang, Y. / Wood, H.B.
External linksJ. Chem. Inf. Model. / PubMed:32309939
MethodsX-ray diffraction
Resolution1.6 - 2.32 Å
Structure data

PDB-6vlm:
Core Catalytic Domain of HIV Integrase in complex with virtual screening hit
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

PDB-6vlu:
Factor XIa in complex with compound 7
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6vlv:
Factor XIa in complex with compound 11
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

Chemicals

ChemComp-R2D:
[3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid

ChemComp-HOH:
WATER

ChemComp-CIT:
CITRIC ACID

ChemComp-R2Y:
N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide

ChemComp-FLC:
CITRATE ANION

ChemComp-R3A:
1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide

Source
  • human immunodeficiency virus 1
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Inhibitor / Hydrolase / Viral Protein / TRANSFERASE-TRANSFERASE INHIBITOR complex / BLOOD CLOTTING / SERINE PROTEASE / COAGULATION FACTOR / HYDROLASE-HYDROLASE INHIBITOR COMPLEX

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