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8A6D
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BU of 8a6d by Molmil
10 picosecond light activated crystal structure of bovine rhodopsin in Lipidic Cubic Phase
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Gruhl, T, Weinert, T, Rodrigues, M.J, Milne, C.J, Ortolani, G, Nass, K, Nango, E, Sen, S, Johnson, P.J.M, Cirelli, C, Furrer, A, Mous, S, Skopintsev, P, James, D, Dworkowski, F, Baath, P, Kekilli, D, Oserov, D, Tanaka, R, Glover, H, Bacellar, C, Bruenle, S, Casadei, C.M, Diethelm, A.D, Gashi, D, Gotthard, G, Guixa-Gonzalez, R, Joti, Y, Kabanova, V, Knopp, G, Lesca, E, Ma, P, Martiel, I, Muehle, J, Owada, S, Pamula, F, Sarabi, D, Tejero, O, Tsai, C.J, Varma, N, Wach, A, Boutet, S, Tono, K, Nogly, P, Deupi, X, Iwata, S, Neutze, R, Standfuss, J, Schertler, G.F.X, Panneels, V.
Deposit date:2022-06-17
Release date:2023-03-29
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Ultrafast structural changes direct the first molecular events of vision.
Nature, 615, 2023
8A6C
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BU of 8a6c by Molmil
1 picosecond light activated crystal structure of bovine rhodopsin in Lipidic Cubic Phase
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Gruhl, T, Weinert, T, Rodrigues, M.J, Milne, C.J, Ortolani, G, Nass, K, Nango, E, Sen, S, Johnson, P.J.M, Cirelli, C, Furrer, A, Mous, S, Skopintsev, P, James, D, Dworkowski, F, Baath, P, Kekilli, D, Oserov, D, Tanaka, R, Glover, H, Bacellar, C, Bruenle, S, Casadei, C.M, Diethelm, A.D, Gashi, D, Gotthard, G, Guixa-Gonzalez, R, Joti, Y, Kabanova, V, Knopp, G, Lesca, E, Ma, P, Martiel, I, Muehle, J, Owada, S, Pamula, F, Sarabi, D, Tejero, O, Tsai, C.J, Varma, N, Wach, A, Boutet, S, Tono, K, Nogly, P, Deupi, X, Iwata, S, Neutze, R, Standfuss, J, Schertler, G.F.X, Panneels, V.
Deposit date:2022-06-17
Release date:2023-03-29
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Ultrafast structural changes direct the first molecular events of vision.
Nature, 615, 2023
8C8F
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BU of 8c8f by Molmil
Crystal structure of the E. coli maltodextrin-binding protein
Descriptor: DI(HYDROXYETHYL)ETHER, Maltose/maltodextrin-binding periplasmic protein
Authors:Marquez Espinoza, A, Rodrigues, M.J, Olieric, V, Freisinger, E.
Deposit date:2023-01-19
Release date:2023-02-22
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Crystal structure of the E. coli maltodextrin-binding protein
To Be Published
6TOF
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BU of 6tof by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 4
Descriptor: 1,2-ETHANEDIOL, 2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ...
Authors:Shetty, K, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2019-12-11
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
6TOI
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BU of 6toi by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 11f
Descriptor: 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ...
Authors:Collie, G.W, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2019-12-11
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
6TOO
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BU of 6too by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 11a
Descriptor: 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ...
Authors:Collie, G.W, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2019-12-11
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
6TOH
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BU of 6toh by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 6
Descriptor: 1,2-ETHANEDIOL, 2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ...
Authors:Collie, G.W, Shetty, K, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2019-12-11
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
8OEI
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BU of 8oei by Molmil
SFX structure of FutA after an accumulated dose of 350 kGy
Descriptor: FE (III) ION, Putative iron ABC transporter, substrate binding protein
Authors:Bolton, R, Tews, I.
Deposit date:2023-03-10
Release date:2023-08-30
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:A redox switch allows binding of Fe(II) and Fe(III) ions in the cyanobacterial iron-binding protein FutA from Prochlorococcus.
Proc.Natl.Acad.Sci.USA, 121, 2024
8OGG
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BU of 8ogg by Molmil
Crystal structure of FutA after an accumulated dose of 5 kGy
Descriptor: FE (III) ION, Putative iron ABC transporter, substrate binding protein
Authors:Bolton, R, Tews, I.
Deposit date:2023-03-20
Release date:2023-08-30
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:A redox switch allows binding of Fe(II) and Fe(III) ions in the cyanobacterial iron-binding protein FutA from Prochlorococcus.
Proc.Natl.Acad.Sci.USA, 121, 2024
8OEM
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BU of 8oem by Molmil
Crystal structure of FutA bound to Fe(II)
Descriptor: FE (II) ION, Putative iron ABC transporter, substrate binding protein
Authors:Bolton, R, Tews, I.
Deposit date:2023-03-10
Release date:2023-08-30
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:A redox switch allows binding of Fe(II) and Fe(III) ions in the cyanobacterial iron-binding protein FutA from Prochlorococcus.
Proc.Natl.Acad.Sci.USA, 121, 2024
8RK1
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BU of 8rk1 by Molmil
Crystal structure of FutA bound to Fe(III) solved by neutron diffraction
Descriptor: FE (III) ION, Putative iron ABC transporter, substrate binding protein
Authors:Bolton, R, Tews, I.
Deposit date:2023-12-22
Release date:2024-01-17
Last modified:2024-10-16
Method:NEUTRON DIFFRACTION (2.095 Å)
Cite:A redox switch allows binding of Fe(II) and Fe(III) ions in the cyanobacterial iron-binding protein FutA from Prochlorococcus.
Proc.Natl.Acad.Sci.USA, 121, 2024
8C4Y
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BU of 8c4y by Molmil
SFX structure of FutA bound to Fe(III)
Descriptor: FE (III) ION, Putative iron ABC transporter, substrate binding protein
Authors:Bolton, R, Tews, I.
Deposit date:2023-01-05
Release date:2023-08-30
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A redox switch allows binding of Fe(II) and Fe(III) ions in the cyanobacterial iron-binding protein FutA from Prochlorococcus.
Proc.Natl.Acad.Sci.USA, 121, 2024
9FMM
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BU of 9fmm by Molmil
Structure of human ACE2 in complex with a fluorinated small molecule inhibitor
Descriptor: (2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Benoit, R.B, Rodrigues, M.J, Wieser, M.M.
Deposit date:2024-06-06
Release date:2024-07-17
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Development of radiofluorinated MLN-4760 derivatives for PET imaging of the SARS-CoV-2 entry receptor ACE2.
Eur J Nucl Med Mol Imaging, 2024
7Q7S
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BU of 7q7s by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 4
Descriptor: 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ...
Authors:Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2021-11-09
Release date:2022-06-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
7Q7U
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BU of 7q7u by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 9a
Descriptor: 2-chloranyl-4-[[(2S)-2,7-dimethyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein
Authors:Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2021-11-09
Release date:2022-06-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
7Q7R
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BU of 7q7r by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 1
Descriptor: 2-chloranyl-4-[[(2S)-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, CHLORIDE ION
Authors:Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2021-11-09
Release date:2022-06-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
8BX7
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BU of 8bx7 by Molmil
Structure of the rod CNG channel bound to calmodulin
Descriptor: Cyclic nucleotide-gated cation channel beta-1, cGMP-gated cation channel alpha-1, calmodulin-1
Authors:Marino, J.
Deposit date:2022-12-08
Release date:2023-04-12
Last modified:2024-07-24
Method:ELECTRON MICROSCOPY (2.76 Å)
Cite:Structural basis of calmodulin modulation of the rod cyclic nucleotide-gated channel.
Proc.Natl.Acad.Sci.USA, 120, 2023
7OKF
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BU of 7okf by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 8c
Descriptor: 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ...
Authors:Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2021-05-17
Release date:2021-12-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
7OKJ
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BU of 7okj by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 12c and its enantiomer 12b
Descriptor: (2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide, (2S)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide, 1,2-ETHANEDIOL, ...
Authors:Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2021-05-17
Release date:2021-12-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
7OKD
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BU of 7okd by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 25
Descriptor: 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, ...
Authors:Gunnell, E.A, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2021-05-17
Release date:2021-12-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
7OKH
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BU of 7okh by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 8f
Descriptor: 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-(ethylamino)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ...
Authors:Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2021-05-17
Release date:2021-12-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
7OKE
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BU of 7oke by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 2
Descriptor: 1,2-ETHANEDIOL, 2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ...
Authors:Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2021-05-17
Release date:2021-12-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
7OKI
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BU of 7oki by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 12b
Descriptor: (2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide, 1,2-ETHANEDIOL, ALA-TRP-VAL-ILE-PRO-ALA, ...
Authors:Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2021-05-17
Release date:2021-12-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
7OKG
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BU of 7okg by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 8e
Descriptor: 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ...
Authors:Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2021-05-17
Release date:2021-12-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
7OKK
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BU of 7okk by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 12e
Descriptor: 1,2-ETHANEDIOL, 2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-ethanamide, ALA-TRP-VAL-ILE-PRO-ALA, ...
Authors:Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
Deposit date:2021-05-17
Release date:2021-12-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021

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