6QEO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qeo by Molmil](/molmil-images/mine/6qeo) | Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC269 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid, Chymotrypsin-like elastase family member 1, ... | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | Deposit date: | 2019-01-08 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
|
|
6SMA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6sma by Molmil](/molmil-images/mine/6sma) | Crystal structure of Human Neutrophil Elastase (HNE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC249 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid, ... | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | Deposit date: | 2019-08-21 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
|
|
6QBU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qbu by Molmil](/molmil-images/mine/6qbu) | Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC188 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Chymotrypsin-like elastase family member 1, PHOSPHATE ION, ... | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | Deposit date: | 2018-12-21 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
|
|
7A3F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a3f by Molmil](/molmil-images/mine/7a3f) | Crystal structure of apo DPP9 | Descriptor: | Dipeptidyl peptidase 9, GLYCEROL, PHOSPHATE ION | Authors: | Ross, B.H, Huber, R. | Deposit date: | 2020-08-18 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery and Development of 4-Oxo-beta-Lactams as Novel Inhibitors of Dipeptidyl Peptidases 8 and 9 To Be Published
|
|
7A3G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a3g by Molmil](/molmil-images/mine/7a3g) | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, 91 | Descriptor: | 1-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-3,3-diethyl-azetidine-2,4-dione, CHLORIDE ION, Dipeptidyl peptidase 8, ... | Authors: | Ross, B.H, Huber, R. | Deposit date: | 2020-08-18 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9. Angew.Chem.Int.Ed.Engl., 2022
|
|
7A3L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a3l by Molmil](/molmil-images/mine/7a3l) | |
7A3J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a3j by Molmil](/molmil-images/mine/7a3j) | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, A272 | Descriptor: | 2-ethyl-2-methanoyl-~{N}-[3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide, CHLORIDE ION, Dipeptidyl peptidase 8, ... | Authors: | Ross, B.H, Huber, R. | Deposit date: | 2020-08-18 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9. Angew.Chem.Int.Ed.Engl., 2022
|
|
7A3I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a3i by Molmil](/molmil-images/mine/7a3i) | |
7A3K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a3k by Molmil](/molmil-images/mine/7a3k) | |
7AYR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ayr by Molmil](/molmil-images/mine/7ayr) | |
7AYQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ayq by Molmil](/molmil-images/mine/7ayq) | |
2WAP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2wap by Molmil](/molmil-images/mine/2wap) | 3D-crystal structure of humanized-rat fatty acid amide hydrolase (FAAH) conjugated with the drug-like urea inhibitor PF-3845 | Descriptor: | 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid, CHLORIDE ION, FATTY-ACID AMIDE HYDROLASE 1, ... | Authors: | Mileni, M, Kamtekar, S, Stevens, R.C. | Deposit date: | 2009-02-11 | Release date: | 2009-05-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Characterization of a Highly Selective Faah Inhibitor that Reduces Inflammatory Pain. Chem.Biol., 16, 2009
|
|
4JLL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jll by Molmil](/molmil-images/mine/4jll) | Crystal Structure of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1 covalently bound with FP-alkyne, Northeast Structural Genomics Consortium (NESG) Target OR273 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kuzin, A, Lew, S, Rajagopalan, S, Seetharaman, J, Tong, S, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-03-12 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy. Nat.Chem.Biol., 10, 2014
|
|
4JVV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jvv by Molmil](/molmil-images/mine/4jvv) | Crystal structure of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1, covalently bound with diisopropyl fluorophosphate (DFP), Northeast Structural Genomics Consortium (NESG) Target OR273 | Descriptor: | evolved variant of the computationally designed serine hydrolase | Authors: | Kuzin, A, Lew, S, Rajagopalan, S, Seetharaman, J, Tong, S, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-03-26 | Release date: | 2013-04-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.288 Å) | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy. Nat.Chem.Biol., 10, 2014
|
|
4JCA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jca by Molmil](/molmil-images/mine/4jca) | Crystal Structure of the apo form of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1. Northeast Structural Genomics Consortium (NESG) Target OR273 | Descriptor: | CITRIC ACID, RUBIDIUM ION, serine hydrolase | Authors: | Kuzin, A.P, Lew, S, Rajagopalan, S, Seetharaman, J, Tong, S, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-02-21 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.411 Å) | Cite: | Design of activated serine-containing catalytic triads with atomic-level accuracy. Nat.Chem.Biol., 10, 2014
|
|
3LJ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3lj6 by Molmil](/molmil-images/mine/3lj6) | |
3LJ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3lj7 by Molmil](/molmil-images/mine/3lj7) | |
3K84
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3k84 by Molmil](/molmil-images/mine/3k84) | Crystal Structure Analysis of a Oleyl/Oxadiazole/pyridine Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase | Descriptor: | (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one, CHLORIDE ION, Fatty-acid amide hydrolase 1 | Authors: | Mileni, M, Stevens, R.C, Boger, D.L. | Deposit date: | 2009-10-13 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | X-ray crystallographic analysis of alpha-ketoheterocycle inhibitors bound to a humanized variant of fatty acid amide hydrolase. J.Med.Chem., 53, 2010
|
|
3K83
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3k83 by Molmil](/molmil-images/mine/3k83) | Crystal Structure Analysis of a Biphenyl/Oxazole/Carboxypyridine alpha-ketoheterocycle Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase | Descriptor: | 1-DODECANOL, 6-[2-(3-biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid, CHLORIDE ION, ... | Authors: | Mileni, M, Stevens, R.C, Boger, D.L. | Deposit date: | 2009-10-13 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.251 Å) | Cite: | X-ray crystallographic analysis of alpha-ketoheterocycle inhibitors bound to a humanized variant of fatty acid amide hydrolase. J.Med.Chem., 53, 2010
|
|
3K7F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3k7f by Molmil](/molmil-images/mine/3k7f) | Crystal Structure Analysis of a Phenhexyl/Oxazole/Carboxypyridine alpha-Ketoheterocycle Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase' | Descriptor: | 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid, CHLORIDE ION, Fatty-acid amide hydrolase 1, ... | Authors: | Mileni, M, Stevens, R.C, Boger, D.L. | Deposit date: | 2009-10-13 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | X-ray crystallographic analysis of alpha-ketoheterocycle inhibitors bound to a humanized variant of fatty acid amide hydrolase. J.Med.Chem., 53, 2010
|
|
5UI4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ui4 by Molmil](/molmil-images/mine/5ui4) | Structure of NME1 covalently conjugated to imidazole fluorosulfate | Descriptor: | 4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate, Nucleoside diphosphate kinase A | Authors: | Mortenson, D.E, Brighty, G.J, Wilson, I.A, Kelly, J.W. | Deposit date: | 2017-01-12 | Release date: | 2018-01-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | "Inverse Drug Discovery" Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates. J. Am. Chem. Soc., 140, 2018
|
|
5UEH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ueh by Molmil](/molmil-images/mine/5ueh) | Structure of GSTO1 covalently conjugated to quinolinic acid fluorosulfate | Descriptor: | 2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid, GLYCEROL, Glutathione S-transferase omega-1, ... | Authors: | Mortenson, D.E, Wilson, I.A, Kelly, J.W. | Deposit date: | 2017-01-02 | Release date: | 2018-01-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | "Inverse Drug Discovery" Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates. J. Am. Chem. Soc., 140, 2018
|
|
5UWD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5uwd by Molmil](/molmil-images/mine/5uwd) | |