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Structure paper

TitleFragment-Based Lead Discovery Using X-Ray Crystallography
Journal, issue, pagesJ. Med. Chem., Vol. 48, Page 403-, Year 2005
Publish dateSep 2, 2004 (structure data deposition date)
AuthorsHartshorn, M.J. / Murray, C.W. / Cleasby, A. / Frederickson, M. / Tickle, I.J. / Jhoti, H.
External linksJ. Med. Chem. / PubMed:15658854
MethodsX-ray diffraction
Resolution1.9 - 2.214 Å
Structure data

PDB-1w7h:
p38 Kinase crystal structure in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.214 Å

PDB-1wax:
Protein tyrosine phosphatase 1B with active site inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-1way:
Active site thrombin inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-1wbg:
Active site thrombin inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-1wbo:
fragment based p38 inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

PDB-1wbu:
Fragment based lead discovery using crystallography
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-1wcc:
Screening for fragment binding by X-ray crystallography
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-3IP:
3-(BENZYLOXY)PYRIDIN-2-AMINE

ChemComp-HOH:
WATER

ChemComp-MG:
Unknown entry

ChemComp-LO1:
[[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID,

ChemComp-L02:
4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-L03:
3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE

ChemComp-2CH:
2-CHLOROPHENOL

ChemComp-WBU:
5-AMINO-1H-PYRIMIDINE-2,4-DIONE

ChemComp-CIG:
2-AMINO-6-CHLOROPYRAZINE

Source
  • homo sapiens (human)
  • hirudo medicinalis (medicinal leech)
  • bos taurus (domestic cattle)
KeywordsTRANSFERASE / P38 / KINASE / INHIBITOR COMPLEX / PHOSPHORYLATION / SERINE/THREONINE-PROTEIN KINASE / HYDROLASE / ACETYLATION / PROTEIN TYROSINE PHOSPHATASE / INHIBITORS / HYDROLASE/HYDROLASE INHIBITOR / PROTEASE / BLOOD COAGULATION / ACUTE PHASE / CALCIUM-BINDING / DISEASE MUTATION / GAMMA-CARBOXYGLUTAMIC ACID / GLYCOPROTEIN / KRINGLE / PLASMA / SERINE PROTEASE / VITAMIN K / HYDROLASE-HYDROLASE INHIBITOR COMPLEX / BLOOD COAGULATION-INHIBITOR / POLYMORPHISME / ZYMOGEN / SULFATION / ATP-BINDING / NUCLEAR PROTEIN / 38 MAP KINASE / INHIBITOR STRUCTURE / RIBONUCLEASE / INHIBITOR / ENDONUCLEASE / CDK2 / CELL CYCLE / FRAGMENT SCREENING

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