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Structure paper

TitleIdentification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Journal, issue, pagesBioorg. Med. Chem., Vol. 14, Page 4792-, Year 2006
Publish dateMar 9, 2006 (structure data deposition date)
AuthorsFoloppe, N. / Fisher, L.M. / Howes, R. / Potter, A. / Robertson, A.G.S. / Surgenor, A.E.
External linksBioorg. Med. Chem. / PubMed:16574416
MethodsX-ray diffraction
Resolution2.2 - 2.6 Å
Structure data

PDB-2cgu:
Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-2cgv:
Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-2cgw:
Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-2cgx:
Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-3A3:
2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID

ChemComp-HOH:
WATER

ChemComp-3B3:
(2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL

ChemComp-3C3:
4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE)

ChemComp-3D3:
2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / DOCKING / DRUG DESIGN / ONCOLOGY / VIRTUAL SCREENING / ATP- BINDING / CELL CYCLE / DNA DAMAGE / DNA REPAIR / KINASE / NUCLEAR PROTEIN / NUCLEOTIDE-BINDING / PHOSPHORYLATION / POLYMORPHISM / SERINE/THREONINE-PROTEIN KINASE / UBL CONJUGATION

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