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TitleThe Development of N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-fluoro-1-iminoethyl)-l-ornithine Amide (o-F-amidine) and N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-chloro-1-iminoethyl)-l-ornithine Amide (o-Cl-amidine) As Second Generation Protein Arginine Deiminase (PAD) Inhibitors
Journal, issue, pagesJ. Med. Chem., Vol. 54, Page 6919-6935, Year 2011
Publish dateJul 13, 2011 (structure data deposition date)
AuthorsCausey, C.P. / Jones, J.E. / Slack, J.L. / Kamei, D. / Jones Jr, L.E. / Subramanian, V. / Knuckley, B. / Ebrahimi, P. / Chumanevich, A.A. / Luo, Y. ...Causey, C.P. / Jones, J.E. / Slack, J.L. / Kamei, D. / Jones Jr, L.E. / Subramanian, V. / Knuckley, B. / Ebrahimi, P. / Chumanevich, A.A. / Luo, Y. / Hashimoto, H. / Sato, M. / Hofseth, L.J. / Thompson, P.R.
External linksJ. Med. Chem. / PubMed:21882827
MethodsX-ray diffraction
Resolution2.1 - 2.5 Å
Structure data

PDB-3b1t:
Crystal structure of human peptidylarginine deiminase 4 in complex with o-Cl-amidine
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-3b1u:
Crystal structure of human peptidylarginine deiminase 4 in complex with o-F-amidine
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-YCL:
2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid

ChemComp-SO4:
SULFATE ION

ChemComp-CA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-YFF:
2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / nuclei / HYDROLASE-HYDROLASE INHIBITOR complex

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