6Q48
| CDK2 in complex with FragLite7 | Descriptor: | 4-iodanyl-3~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
|
|
6Q4H
| CDK2 in complex with FragLite36 | Descriptor: | 2-[3-[(2-azanyl-9~{H}-purin-6-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
|
|
8UF2
| Apo SOS2 crystal structure in P1 space group | Descriptor: | SULFATE ION, Son of sevenless homolog 2 | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-10-03 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography. J.Med.Chem., 67, 2024
|
|
8UH0
| |
8UC9
| |
6Q4A
| CDK2 in complex with FragLite14 | Descriptor: | 5-iodanylpyrimidine, CYCLIN-DEPENDENT KINASE 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
|
|
6Q4I
| CDK2 in complex with FragLite35 | Descriptor: | 2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
|
|
6Q4C
| CDK2 in complex with FragLite16 | Descriptor: | 4-bromanyl-1,8-naphthyridine, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
|
|
6Q4F
| CDK2 in complex with FragLite32 | Descriptor: | Cyclin-dependent kinase 2, PYRIDINE-2,6-DIAMINE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
|
|
8R4X
| Structure of Chitinase-3-like protein 1 in complex with inhibitor 30 | Descriptor: | (2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Nowak, E, Napiorkowska-Gromadzka, A, Nowotny, M. | Deposit date: | 2023-11-14 | Release date: | 2024-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1. J.Med.Chem., 67, 2024
|
|
8R42
| Structure of CHI3L1 in complex with inhibititor 2 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Nowak, E, Napiorkowska-Gromadzka, A, Nowotny, M. | Deposit date: | 2023-11-10 | Release date: | 2024-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1. J.Med.Chem., 67, 2024
|
|
6HTD
| Yeast 20S proteasome with human beta2c (S171G) in complex with 4 | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2018-10-03 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits. J.Med.Chem., 62, 2019
|
|
6HUU
| |
6HVW
| Yeast 20S proteasome with human beta2i (1-53) in complex with 43 | Descriptor: | (2~{S})-~{N}-[(2~{S},3~{R})-1-[(4~{a}~{S},8~{a}~{S})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-2-yl]-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2018-10-11 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits. J.Med.Chem., 62, 2019
|
|
6HWF
| Yeast 20S proteasome beta2-G45A mutant in complex with ONX 0914 | Descriptor: | (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2018-10-11 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits. J.Med.Chem., 62, 2019
|
|
6HTP
| |
6HV3
| Yeast 20S proteasome with human beta2i (1-53) | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2018-10-10 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits. J.Med.Chem., 62, 2019
|
|
6HW6
| Yeast 20S proteasome in complex with 20 | Descriptor: | MAGNESIUM ION, Probable proteasome subunit alpha type-7, Proteasome subunit alpha type-1, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2018-10-11 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits. J.Med.Chem., 62, 2019
|
|
6HUC
| Yeast 20S proteasome with human beta2c (S171G) in complex with 18 | Descriptor: | (2~{S})-~{N}-[2-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2018-10-05 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits. J.Med.Chem., 62, 2019
|
|
6HVS
| Yeast 20S proteasome with human beta2i (1-53) in complex with 18 | Descriptor: | (2~{S})-~{N}-[2-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2018-10-11 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits. J.Med.Chem., 62, 2019
|
|
6HWB
| Yeast 20S proteasome in complex with 44b | Descriptor: | (2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2018-10-11 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits. J.Med.Chem., 62, 2019
|
|
6HTC
| Yeast 20S proteasome with human beta2c (S171G) in complex with ONX 0914 | Descriptor: | (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2018-10-03 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits. J.Med.Chem., 62, 2019
|
|
6HW0
| Yeast 20S proteasome in complex with 7 | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2018-10-11 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits. J.Med.Chem., 62, 2019
|
|
6HV4
| Yeast 20S proteasome with human beta2i (1-53) in complex with ONX 0914 | Descriptor: | (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2018-10-10 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits. J.Med.Chem., 62, 2019
|
|
6HW4
| Yeast 20S proteasome in complex with 16 | Descriptor: | (2~{S})-~{N}-[(2~{S},3~{R})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2~{R})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2018-10-11 | Release date: | 2019-01-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits. J.Med.Chem., 62, 2019
|
|