1CDB
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![BU of 1cdb by Molmil](/molmil-images/mine/1cdb) | |
2N09
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![BU of 2n09 by Molmil](/molmil-images/mine/2n09) | NMR structure of a short hydrophobic 11mer peptide in DMSO-d6/H2O (1:3) solution | Descriptor: | Short hydrophobic peptide with cyclic constraints | Authors: | Hoang, H.N, Song, K, Hill, T.A, Derksen, D.R, Edmonds, D.J, Kok, W.M, Limberakis, C, Liras, S, Loria, P.M, Mascitti, V, Mathiowetz, A.M, Mitchell, J.M, Piotrowski, D.W, Price, D.A, Stanton, R.V, Suen, J.Y, Withka, J.M, Griffith, D.A, Fairlie, D.P. | Deposit date: | 2015-03-04 | Release date: | 2015-04-15 | Last modified: | 2015-05-27 | Method: | SOLUTION NMR | Cite: | Short Hydrophobic Peptides with Cyclic Constraints Are Potent Glucagon-like Peptide-1 Receptor (GLP-1R) Agonists. J.Med.Chem., 58, 2015
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2N0N
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![BU of 2n0n by Molmil](/molmil-images/mine/2n0n) | NMR solution structure for lactam (5,9) 11mer | Descriptor: | lactam (5,9) 11mer peptide | Authors: | Hoang, H.N, Song, K, Hill, T.A, Derksen, D.R, Edmonds, D.J, Kok, W.M, Limberakis, C, Liras, S, Loria, P.M, Mascitti, V, Mathiowetz, A.M, Mitchell, J.M, Piotrowski, D.W, Price, D.A, Stanton, R.V, Suen, J.Y, Withka, J.M, Griffith, D.A, Fairlie, D.P. | Deposit date: | 2015-03-10 | Release date: | 2015-04-15 | Last modified: | 2023-11-15 | Method: | SOLUTION NMR | Cite: | Short Hydrophobic Peptides with Cyclic Constraints Are Potent Glucagon-like Peptide-1 Receptor (GLP-1R) Agonists. J.Med.Chem., 58, 2015
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2N08
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![BU of 2n08 by Molmil](/molmil-images/mine/2n08) | NMR structure of a short hydrophobic 11mer peptide in 25 mM SDS solution | Descriptor: | Short hydrophobic peptide with cyclic constraints | Authors: | Hoang, H.N, Song, K, Hill, T.A, Derksen, D.R, Edmonds, D.J, Kok, W.M, Limberakis, C, Liras, S, Loria, P.M, Mascitti, V, Mathiowetz, A.M, Mitchell, J.M, Piotrowski, D.W, Price, D.A, Stanton, R.V, Suen, J.Y, Withka, J.M, Griffith, D.A, Fairlie, D.P. | Deposit date: | 2015-03-04 | Release date: | 2015-04-15 | Last modified: | 2015-05-27 | Method: | SOLUTION NMR | Cite: | Short Hydrophobic Peptides with Cyclic Constraints Are Potent Glucagon-like Peptide-1 Receptor (GLP-1R) Agonists. J.Med.Chem., 58, 2015
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2N0I
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![BU of 2n0i by Molmil](/molmil-images/mine/2n0i) | NMR solution structure for di-sulfide 11mer peptide | Descriptor: | di-sulfide 11mer peptide | Authors: | Hoang, H.N, Song, K, Hill, T.A, Derksen, D.R, Edmonds, D.J, Kok, W.M, Limberakis, C, Liras, S, Loria, P.M, Mascitti, V, Mathiowetz, A.M, Mitchell, J.M, Piotrowski, D.W, Price, D.A, Stanton, R.V, Suen, J.Y, Withka, J.M, Griffith, D.A, Fairlie, D.P. | Deposit date: | 2015-03-09 | Release date: | 2015-04-15 | Last modified: | 2024-04-03 | Method: | SOLUTION NMR | Cite: | Short Hydrophobic Peptides with Cyclic Constraints Are Potent Glucagon-like Peptide-1 Receptor (GLP-1R) Agonists. J.Med.Chem., 58, 2015
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4FM7
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![BU of 4fm7 by Molmil](/molmil-images/mine/4fm7) | Crystal Structure of BACE with Compound 14g | Descriptor: | 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol, Beta-secretase 1, ZINC ION | Authors: | Vajdos, F.F, Varghese, A.H. | Deposit date: | 2012-06-15 | Release date: | 2012-10-03 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors. J.Med.Chem., 55, 2012
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3UDN
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![BU of 3udn by Molmil](/molmil-images/mine/3udn) | Crystal Structure of BACE with Compound 9 | Descriptor: | 1,2-ETHANEDIOL, 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2.193 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDY
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![BU of 3udy by Molmil](/molmil-images/mine/3udy) | Crystal Structure of BACE with Compound 11 | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDK
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![BU of 3udk by Molmil](/molmil-images/mine/3udk) | Crystal Structure of BACE with Compound 6 | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDP
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![BU of 3udp by Molmil](/molmil-images/mine/3udp) | Crystal Structure of BACE with Compound 12 | Descriptor: | (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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4NE9
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![BU of 4ne9 by Molmil](/molmil-images/mine/4ne9) | PCSK9 in complex with LDLR peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Low-density lipoprotein receptor, ... | Authors: | Liu, S. | Deposit date: | 2013-10-28 | Release date: | 2014-09-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design and synthesis of truncated EGF-A peptides that restore LDL-R recycling in the presence of PCSK9 in vitro. Chem.Biol., 21, 2014
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4FM8
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![BU of 4fm8 by Molmil](/molmil-images/mine/4fm8) | Crystal Structure of BACE with Compound 12a | Descriptor: | (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, 1,2-ETHANEDIOL, Beta-secretase 1, ... | Authors: | Vajdos, F.F, Varghese, A.H. | Deposit date: | 2012-06-15 | Release date: | 2012-10-03 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors. J.Med.Chem., 55, 2012
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3UDM
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![BU of 3udm by Molmil](/molmil-images/mine/3udm) | Crystal Structure of BACE with Compound 8 | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDH
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![BU of 3udh by Molmil](/molmil-images/mine/3udh) | Crystal Structure of BACE with Compound 1 | Descriptor: | (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one, 1,2-ETHANEDIOL, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDQ
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![BU of 3udq by Molmil](/molmil-images/mine/3udq) | Crystal Structure of BACE with Compound 13 | Descriptor: | (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1 | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDJ
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![BU of 3udj by Molmil](/molmil-images/mine/3udj) | Crystal Structure of BACE with Compound 5 | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDR
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![BU of 3udr by Molmil](/molmil-images/mine/3udr) | Crystal Structure of BACE with Compound 14 | Descriptor: | 1,2-ETHANEDIOL, 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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6MNY
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![BU of 6mny by Molmil](/molmil-images/mine/6mny) | |
5KQ5
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![BU of 5kq5 by Molmil](/molmil-images/mine/5kq5) | AMPK bound to allosteric activator | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ... | Authors: | Calabrese, M.F, Kurumbail, R.G. | Deposit date: | 2016-07-05 | Release date: | 2016-08-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.41 Å) | Cite: | Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy. J.Med.Chem., 59, 2016
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7JY3
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![BU of 7jy3 by Molmil](/molmil-images/mine/7jy3) | Structure of HbA with compound 23 (PF-07059013) | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one, Hemoglobin subunit alpha, ... | Authors: | Jasti, J. | Deposit date: | 2020-08-28 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease. J.Med.Chem., 64, 2021
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7JXZ
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![BU of 7jxz by Molmil](/molmil-images/mine/7jxz) | Structure of HbA with compound (S)-4 | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine, CARBON MONOXIDE, ... | Authors: | Jasti, J. | Deposit date: | 2020-08-28 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease. J.Med.Chem., 64, 2021
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7JY0
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![BU of 7jy0 by Molmil](/molmil-images/mine/7jy0) | Structure of HbA with compound 9 | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide, CARBON MONOXIDE, ... | Authors: | Jasti, J. | Deposit date: | 2020-08-28 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease. J.Med.Chem., 64, 2021
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7JY1
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![BU of 7jy1 by Molmil](/molmil-images/mine/7jy1) | Structure of HbA with compound 19 | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Jasti, J. | Deposit date: | 2020-08-28 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease. J.Med.Chem., 64, 2021
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5HI5
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![BU of 5hi5 by Molmil](/molmil-images/mine/5hi5) | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | Descriptor: | (4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 light chain, ... | Authors: | Liu, S. | Deposit date: | 2016-01-11 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists. Sci Rep, 6, 2016
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5HI4
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![BU of 5hi4 by Molmil](/molmil-images/mine/5hi4) | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | Descriptor: | (9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, ... | Authors: | Liu, S. | Deposit date: | 2016-01-11 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists. Sci Rep, 6, 2016
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