4BYA
| Calmodulin, C-terminal domain, M144H mutant | Descriptor: | CALCIUM ION, CALMODULIN, C-TERMINAL DOMAIN, ... | Authors: | Moroz, Y.S, Wu, Y, van Nuland, N.A.J, Korendovych, I.V. | Deposit date: | 2013-07-18 | Release date: | 2014-06-18 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | New Tricks for Old Proteins: Single Mutations in a Nonenzymatic Protein Give Rise to Various Enzymatic Activities. J.Am.Chem.Soc., 137, 2015
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2M3S
| Calmodulin, i85l, f92e, h107i, l112r, a128t, m144r mutant | Descriptor: | CALCIUM ION, Calmodulin | Authors: | Moroz, Y.S, Wu, Y, Cheng, H, Roder, H, Korendovych, I.V. | Deposit date: | 2013-01-25 | Release date: | 2013-07-24 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | A single mutation in a regulatory protein produces evolvable allosterically regulated catalyst of nonnatural reaction. Angew.Chem.Int.Ed.Engl., 52, 2013
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8F93
| WDR5 covalently modified at Y228 by (R)-2-SF | Descriptor: | 3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride, CHLORIDE ION, GLYCEROL, ... | Authors: | Taunton, J, Craven, G.B, Chen, Y. | Deposit date: | 2022-11-23 | Release date: | 2023-05-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Direct mapping of ligandable tyrosines and lysines in cells with chiral sulfonyl fluoride probes. Nat.Chem., 15, 2023
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7W6P
| Cryo-EM structure of the alpha2A adrenergic receptor GoA signaling complex bound to a G protein biased agonist | Descriptor: | Alpha-2A adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, J, Fink, E.A, Shoichet, B.K, Du, Y. | Deposit date: | 2021-12-02 | Release date: | 2022-09-28 | Last modified: | 2022-10-12 | Method: | ELECTRON MICROSCOPY (3.47 Å) | Cite: | Structure-based discovery of nonopioid analgesics acting through the alpha 2A -adrenergic receptor. Science, 377, 2022
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7W7E
| Cryo-EM structure of the alpha2A adrenergic receptor GoA signaling complex bound to a biased agonist | Descriptor: | 5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine, Alpha-2A adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Xu, J, Fink, E.A, Shoichet, B.K, Du, Y. | Deposit date: | 2021-12-04 | Release date: | 2022-09-28 | Last modified: | 2022-10-12 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure-based discovery of nonopioid analgesics acting through the alpha 2A -adrenergic receptor. Science, 377, 2022
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7PIH
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one, CHLORIDE ION, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.374 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PIG
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.553 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PIF
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile, CHLORIDE ION, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.395 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PID
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.496 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PIE
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.427 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PNS
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-09-07 | Release date: | 2022-09-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.855 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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8TCZ
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7M95
| Bovine sigma-2 receptor bound to Z1241145220 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine, CHOLESTEROL, ... | Authors: | Alon, A, Kruse, A.C. | Deposit date: | 2021-03-30 | Release date: | 2021-12-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Structures of the sigma 2 receptor enable docking for bioactive ligand discovery. Nature, 600, 2021
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7M96
| Bovine sigma-2 receptor bound to Z4857158944 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one, ... | Authors: | Alon, A, Kruse, A.C. | Deposit date: | 2021-03-30 | Release date: | 2021-12-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Structures of the sigma 2 receptor enable docking for bioactive ligand discovery. Nature, 600, 2021
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7M94
| Bovine sigma-2 receptor bound to Roluperidone | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Roluperidone, Sigma intracellular receptor 2 | Authors: | Alon, A, Kruse, A.C. | Deposit date: | 2021-03-30 | Release date: | 2021-12-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Structures of the sigma 2 receptor enable docking for bioactive ligand discovery. Nature, 600, 2021
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7M93
| Bovine sigma-2 receptor bound to PB28 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, PB28, Sigma intracellular receptor 2 | Authors: | Alon, A, Kruse, A.C. | Deposit date: | 2021-03-30 | Release date: | 2021-12-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Structures of the sigma 2 receptor enable docking for bioactive ligand discovery. Nature, 600, 2021
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7MFI
| Bovine sigma-2 receptor bound to cholesterol | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHOLESTEROL, ... | Authors: | Alon, A, Kruse, A.C. | Deposit date: | 2021-04-09 | Release date: | 2021-12-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Structures of the sigma 2 receptor enable docking for bioactive ligand discovery. Nature, 600, 2021
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8TCX
| Structure of PYCR1 complexed with 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid | Descriptor: | 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | Authors: | Tanner, J.J, Meeks, K.R. | Deposit date: | 2023-07-02 | Release date: | 2024-03-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024
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8TD0
| Structure of PYCR1 complexed with 5-oxo-7a-phenyl-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid | Descriptor: | (3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | Authors: | Tanner, J.J, Meeks, K.R. | Deposit date: | 2023-07-02 | Release date: | 2024-03-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024
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8TCW
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8TCV
| Structure of PYCR1 complexed with 4-bromobenzene-1,3-dicarboxylic acid | Descriptor: | 4-bromobenzene-1,3-dicarboxylic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | Authors: | Tanner, J.J, Meeks, K.R. | Deposit date: | 2023-07-02 | Release date: | 2024-03-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024
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8TD1
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8TCY
| Structure of PYCR1 complexed with 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid | Descriptor: | 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid, DI(HYDROXYETHYL)ETHER, Pyrroline-5-carboxylate reductase 1, ... | Authors: | Tanner, J.J, Meeks, K.R. | Deposit date: | 2023-07-02 | Release date: | 2024-03-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024
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8TCU
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6DPX
| X-ray crystal structure of AmpC beta-lactamase with inhibitor | Descriptor: | (3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid, Beta-lactamase | Authors: | Singh, I. | Deposit date: | 2018-06-09 | Release date: | 2018-07-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Ultra-large library docking for discovering new chemotypes. Nature, 566, 2019
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