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TitleOptimization of Potent and Selective Cyclohexyl Acid ERAP1 Inhibitors Using Structure- and Property-Based Drug Design.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 15, Page 2107-2114, Year 2024
Publish dateAug 22, 2024 (structure data deposition date)
AuthorsHryczanek, R.P. / Hackett, A.S. / Rowland, P. / Chung, C.W. / Convery, M.A. / Holmes, D.S. / Hutchinson, J.P. / Kitchen, S. / Korczynska, J. / Law, R.P. ...Hryczanek, R.P. / Hackett, A.S. / Rowland, P. / Chung, C.W. / Convery, M.A. / Holmes, D.S. / Hutchinson, J.P. / Kitchen, S. / Korczynska, J. / Law, R.P. / Lea, J.D. / Liddle, J. / Lonsdale, R. / Neu, M. / Nickels, L. / Phillipou, A. / Rowedder, J.E. / Schneck, J.L. / Scott-Stevens, P. / Sheehan, H. / Tayler, C.L. / Temponeras, I. / Tinworth, C.P. / Walker, A.L. / Wojno-Picon, J. / Young, R.J. / Lindsay, D.M. / Stratikos, E.
External linksAcs Med. Chem. Lett. / PubMed:39691536
MethodsX-ray diffraction
Resolution1.327 - 1.717 Å
Structure data

PDB-9gjn:
ERAP1 in complex with 1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamido]cyclohexane-1-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.717 Å

PDB-9gjs:
ERAP1 in complex with 1-[2-(6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamido]-4,4-difluorocyclohexane-1-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.351 Å

PDB-9gk6:
ERAP1 in complex with 1-[2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamido]cyclohexane-1-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.327 Å

PDB-9gke:
ERAP1 in complex with 1-[2-(2-oxo-5-phenyl-2,3-dihydro-1,3-benzothiazol-3-yl)acetamido]cyclohexane-1-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.367 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-B3P:
2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-BR:
BROMIDE ION

PDB-1imk:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-PO4:
PHOSPHATE ION

PDB-1imj:
CRYSTAL STRUCTURE OF THE HUMAN CCG1/TAFII250-INTERACTING FACTOR B (CIB)

ChemComp-MLT:
D-MALATE

PDB-1imm:
Unknown entry

PDB-1iml:
CYSTEINE RICH INTESTINAL PROTEIN, NMR, 48 STRUCTURES

Source
  • homo sapiens (human)
KeywordsPEPTIDE BINDING PROTEIN / ERAP1

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