6PLG
 
 | | Crystal structure of human PHGDH complexed with Compound 15 | | Descriptor: | (2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid, D-3-phosphoglycerate dehydrogenase, D-MALATE | | Authors: | Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2019-06-30 | | Release date: | 2019-07-24 | | Last modified: | 2019-09-04 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells.
Bioorg.Med.Chem.Lett., 29, 2019
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6PLF
 | | Crystal structure of human PHGDH complexed with Compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid, D-3-phosphoglycerate dehydrogenase | | Authors: | Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2019-06-30 | | Release date: | 2019-07-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells.
Bioorg.Med.Chem.Lett., 29, 2019
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4HGM
 | | Shark IgNAR Variable Domain | | Descriptor: | 1,2-ETHANEDIOL, ACETYL GROUP, Serum albumin, ... | | Authors: | Olland, A, Kovalenko, O.V, King, D, Svenson, K. | | Deposit date: | 2012-10-08 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Atypical Antigen Recognition Mode of a Shark Immunoglobulin New Antigen Receptor (IgNAR) Variable Domain Characterized by Humanization and Structural Analysis.
J.Biol.Chem., 288, 2013
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3KFC
 | | Complex Structure of LXR with an agonist | | Descriptor: | 4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline, Oxysterols receptor LXR-beta | | Authors: | Olland, A, Bernotas, R.C, Unwalla, R. | | Deposit date: | 2009-10-27 | | Release date: | 2009-12-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 4-(3-Aryloxyaryl)quinoline sulfones are potent liver X receptor agonists.
Bioorg.Med.Chem.Lett., 20, 2010
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6WMW
 | | GFRAL receptor bound with two antibody Fabs (3P10, 25M22) | | Descriptor: | FAB25M22 heavy chain fragment, FAB25M22 light chain, FAB3P10 heavy chain fragment, ... | | Authors: | White, A, Lakshminarasimhan, D, Olland, A, Suto, R.K. | | Deposit date: | 2020-04-21 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Antibody-mediated inhibition of GDF15-GFRAL activity reverses cancer cachexia in mice.
Nat Med, 26, 2020
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3RKZ
 | | Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of significantly decreasing tumor volume in a mouse xenograft model. | | Descriptor: | (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Zapf, C.W, Bloom, J.D, Li, Z, Dushin, R.G, Nittoli, T, Otteng, M, Nikitenko, A, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E, Olland, A, Johnson, M, Levin, J.I. | | Deposit date: | 2011-04-18 | | Release date: | 2011-07-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5693 Å) | | Cite: | Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor which significantly decreases tumor volume in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 21, 2011
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8TBE
 | | Co-crystal structure of SARS-CoV-2 Mpro with Pomotrelvir | | Descriptor: | 3C-like proteinase nsp5, Pomotrelvir bound form | | Authors: | Olland, A, Fontano, E, White, A. | | Deposit date: | 2023-06-28 | | Release date: | 2023-08-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Evaluation of in vitro antiviral activity of SARS-CoV-2 M pro inhibitor pomotrelvir and cross-resistance to nirmatrelvir resistance substitutions.
Antimicrob.Agents Chemother., 67, 2023
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3RME
 | | AMCase in complex with Compound 5 | | Descriptor: | Acidic mammalian chitinase, GLYCEROL, N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide | | Authors: | Olland, A. | | Deposit date: | 2011-04-20 | | Release date: | 2011-08-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
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3RM9
 | | AMCase in complex with Compound 3 | | Descriptor: | 4-(4-chlorophenyl)piperazine-1-carboximidamide, Acidic mammalian chitinase | | Authors: | Olland, A. | | Deposit date: | 2011-04-20 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
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3RM4
 | | AMCase in complex with Compound 1 | | Descriptor: | 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine, Acidic mammalian chitinase | | Authors: | Olland, A. | | Deposit date: | 2011-04-20 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
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3RM8
 | | AMCase in complex with Compound 2 | | Descriptor: | 2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole, Acidic mammalian chitinase | | Authors: | Olland, A. | | Deposit date: | 2011-04-20 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
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7S76
 | | HBV CAPSID Y132A WITH COMPOUND 10b AT 2.5A RESOLUTION | | Descriptor: | (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate, Capsid protein | | Authors: | Olland, A.M, Suto, R.K. | | Deposit date: | 2021-09-15 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The identification of highly efficacious functionalised tetrahydrocyclopenta[ c ]pyrroles as inhibitors of HBV viral replication through modulation of HBV capsid assembly.
Rsc Med Chem, 13, 2022
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4HGK
 | | Shark IgNAR variable domain | | Descriptor: | Serum albumin, shark V-NAR antibody | | Authors: | Olland, A.O, Kovalenko, O.V, Svenson, K, King, D. | | Deposit date: | 2012-10-08 | | Release date: | 2013-05-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | Atypical Antigen Recognition Mode of a Shark Immunoglobulin New Antigen Receptor (IgNAR) Variable Domain Characterized by Humanization and Structural Analysis.
J.Biol.Chem., 288, 2013
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2ZE1
 | | X-ray structure of Bace-1 in complex with compound 6g | | Descriptor: | 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide, Beta-secretase 1 | | Authors: | Chopra, R, Olland, A. | | Deposit date: | 2007-12-05 | | Release date: | 2008-12-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18, 2008
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2ZDZ
 | | X-ray structure of Bace-1 in complex with compound 3.b.10 | | Descriptor: | Beta-secretase 1, N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide | | Authors: | Chopra, R, Olland, A. | | Deposit date: | 2007-12-04 | | Release date: | 2008-12-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18, 2008
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3OOZ
 | | Bace1 in complex with the aminohydantoin Compound 102 | | Descriptor: | (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2010-08-31 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and Synthesis of Aminohydantoins as Potent and Selective Human beta-Secretase (BACE1) Inhibitors with Enhanced Brain Permeability
Bioorg.Med.Chem.Lett., 20, 2010
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8U0Q
 | | Co-crystal structure of optimized analog TDI-13537 provided new insights into the potency determinants of the sulfonamide inhibitor series | | Descriptor: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Dementiev, A.A, Michino, M, Vendome, J, Ginn, J, Bryk, R, Olland, A. | | Deposit date: | 2023-08-29 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors.
Acs Bio Med Chem Au, 3, 2023
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3H9O
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3IOP
 | | PDK-1 in complex with the inhibitor Compound-8i | | Descriptor: | 2-(5-{[(2R)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine, 3-phosphoinositide-dependent protein kinase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2009-08-14 | | Release date: | 2010-02-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The identification of 8,9-dimethoxy-5-(2-aminoalkoxy-pyridin-3-yl)-benzo[c][2,7]naphthyridin-4-ylamines as potent inhibitors of 3-phosphoinositide-dependent kinase-1 (PDK-1).
Eur.J.Med.Chem., 45, 2010
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3ION
 | | PDK1 in complex with Compound 8h | | Descriptor: | 2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine, 3-phosphoinositide-dependent protein kinase 1, SULFATE ION | | Authors: | Olland, A.M. | | Deposit date: | 2009-08-14 | | Release date: | 2010-02-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The identification of 8,9-dimethoxy-5-(2-aminoalkoxy-pyridin-3-yl)-benzo[c][2,7]naphthyridin-4-ylamines as potent inhibitors of 3-phosphoinositide-dependent kinase-1 (PDK-1).
Eur.J.Med.Chem., 45, 2010
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4KIK
 | | Human IkB kinase beta | | Descriptor: | Inhibitor of nuclear factor kappa-B kinase subunit beta, K-252A | | Authors: | Liu, S, Mosyak, L. | | Deposit date: | 2013-05-02 | | Release date: | 2013-06-26 | | Last modified: | 2013-08-28 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Crystal Structure of a Human I kappa B Kinase beta Asymmetric Dimer.
J.Biol.Chem., 288, 2013
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3IND
 | | Bace1 with the aminohydantoin Compound 29 | | Descriptor: | (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | | Authors: | Olland, A.M, Chopra, R. | | Deposit date: | 2009-08-12 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.246 Å) | | Cite: | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
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3INE
 | | Bace1 with the aminohydantoin Compound S-34 | | Descriptor: | (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | | Authors: | Olland, A.M, Chopra, R. | | Deposit date: | 2009-08-12 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
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3IGB
 | | Bace-1 with Compound 3 | | Descriptor: | 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine, Beta-secretase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2009-07-27 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.238 Å) | | Cite: | Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors
J.Med.Chem., 52, 2009
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3INF
 | | Bace1 with the aminohydantoin Compound 37 | | Descriptor: | (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | | Authors: | Olland, A.M, Chopra, R. | | Deposit date: | 2009-08-12 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.852 Å) | | Cite: | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53, 2010
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