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7ONS
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BU of 7ons by Molmil
PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16)
Descriptor: 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION
Authors:Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W.
Deposit date:2021-05-25
Release date:2021-09-15
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
7ONT
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BU of 7ont by Molmil
PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22)
Descriptor: 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION
Authors:Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W.
Deposit date:2021-05-25
Release date:2021-09-15
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (1.853 Å)
Cite:Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
7ONR
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BU of 7onr by Molmil
PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9)
Descriptor: 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one, Poly [ADP-ribose] polymerase 1, SULFATE ION
Authors:Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W.
Deposit date:2021-05-25
Release date:2021-09-15
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
5R4T
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BU of 5r4t by Molmil
PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with SK-430
Descriptor: (5R)-5-{[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methylpyrrolidine-2,4-dione, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ...
Authors:Kidd, S.L, Mateu, N, Talon, R, Krojer, T, Aimon, A, Bradley, A.R, Fairhead, M, Diaz-Saez, L, Sore, H.F, Madin, A, Huber, K.V.M, von Delft, F, Spring, D.R.
Deposit date:2020-02-27
Release date:2020-07-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:PanDDA analysis group deposition
To Be Published
5R4U
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BU of 5r4u by Molmil
PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with EN08775-43
Descriptor: (5S)-5-methyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2,4-dione, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ...
Authors:Kidd, S.L, Mateu, N, Talon, R, Krojer, T, Aimon, A, Bradley, A.R, Fairhead, M, Diaz-Saez, L, Sore, H.F, Madin, A, Huber, K.V.M, von Delft, F, Spring, D.R.
Deposit date:2020-02-27
Release date:2020-07-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:PanDDA analysis group deposition
To Be Published
5R4R
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BU of 5r4r by Molmil
PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with EN08775-42
Descriptor: (5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ...
Authors:Kidd, S.L, Mateu, N, Talon, R, Krojer, T, Aimon, A, Bradley, A.R, Fairhead, M, Diaz-Saez, L, Sore, H.F, Madin, A, Huber, K.V.M, von Delft, F, Spring, D.R.
Deposit date:2020-02-27
Release date:2020-07-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:PanDDA analysis group deposition
To Be Published
5R4S
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BU of 5r4s by Molmil
PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with EN08775-45
Descriptor: (4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ...
Authors:Kidd, S.L, Mateu, N, Talon, R, Krojer, T, Aimon, A, Bradley, A.R, Fairhead, M, Diaz-Saez, L, Sore, H.F, Madin, A, Huber, K.V.M, von Delft, F, Spring, D.R.
Deposit date:2020-02-27
Release date:2020-07-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:PanDDA analysis group deposition
To Be Published
5R4P
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BU of 5r4p by Molmil
PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with NM450-1
Descriptor: (5S)-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ...
Authors:Kidd, S.L, Mateu, N, Talon, R, Krojer, T, Aimon, A, Bradley, A.R, Fairhead, M, Diaz-Saez, L, Sore, H.F, Madin, A, Huber, K.V.M, von Delft, F, Spring, D.R.
Deposit date:2020-02-27
Release date:2020-07-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:PanDDA analysis group deposition
To Be Published
5R4Q
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BU of 5r4q by Molmil
PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with NM466-1
Descriptor: (3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ...
Authors:Kidd, S.L, Mateu, N, Talon, R, Krojer, T, Aimon, A, Bradley, A.R, Fairhead, M, Diaz-Saez, L, Sore, H.F, Madin, A, Huber, K.V.M, von Delft, F, Spring, D.R.
Deposit date:2020-02-27
Release date:2020-07-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:PanDDA analysis group deposition
To Be Published
8OW2
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BU of 8ow2 by Molmil
Crystal structure of the p110alpha catalytic subunit from homo sapiens in complex with activator 1938
Descriptor: 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Gong, G.Q, Bellini, D, Vanhaesebroeck, B, Williams, R.L.
Deposit date:2023-04-26
Release date:2023-05-24
Last modified:2023-06-07
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
8BFU
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BU of 8bfu by Molmil
Crystal structure of the apo p110alpha catalytic subunit from homo sapiens
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Gong, G.Q, Bellini, D, Vanhaesebroeck, B, Williams, R.L.
Deposit date:2022-10-26
Release date:2023-02-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
6Y6Z
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BU of 6y6z by Molmil
Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 1
Descriptor: GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI, ~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate
Authors:Newman, H, Bellini, D, Dowson, C.G.
Deposit date:2020-02-27
Release date:2020-06-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion.
Chem Sci, 11, 2020
6Y6O
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BU of 6y6o by Molmil
Structure of mature activin A with small molecule 42
Descriptor: (3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION
Authors:McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M.
Deposit date:2020-02-26
Release date:2021-02-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Chem Sci, 11, 2020
6Y6N
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BU of 6y6n by Molmil
Structure of mature activin A with small molecule 2
Descriptor: (3~{R})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION
Authors:McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M.
Deposit date:2020-02-26
Release date:2021-01-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Chem Sci, 11, 2020
6Y6U
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BU of 6y6u by Molmil
Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 6
Descriptor: 2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI
Authors:Newman, H, Bellini, D, Dowson, C.G.
Deposit date:2020-02-27
Release date:2020-06-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Chem Sci, 11, 2020
8ANS
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BU of 8ans by Molmil
Crystal structure of D1228V c-MET bound by compound 1.
Descriptor: 3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide, GLYCEROL, Hepatocyte growth factor receptor
Authors:Collie, G.W.
Deposit date:2022-08-05
Release date:2022-08-31
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Discovery of a selective c-MET inhibitor with a novel binding mode.
Bioorg.Med.Chem.Lett., 75, 2022
8AN8
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BU of 8an8 by Molmil
Crystal structure of wild-type c-MET bound by compound 7.
Descriptor: 3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide, Hepatocyte growth factor receptor, SULFATE ION
Authors:Collie, G.W.
Deposit date:2022-08-04
Release date:2022-08-31
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.394 Å)
Cite:Discovery of a selective c-MET inhibitor with a novel binding mode.
Bioorg.Med.Chem.Lett., 75, 2022
7PG6
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BU of 7pg6 by Molmil
Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719
Descriptor: (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ...
Authors:Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B.
Deposit date:2021-08-13
Release date:2022-08-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.49943733 Å)
Cite:A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
7PG5
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BU of 7pg5 by Molmil
Crystal Structure of PI3Kalpha
Descriptor: GLYCEROL, PHOSPHATE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
Authors:Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B.
Deposit date:2021-08-13
Release date:2022-08-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.20029068 Å)
Cite:A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
7R9N
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BU of 7r9n by Molmil
Crystal structure of HPK1 in complex with GNE1858
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hematopoietic progenitor kinase, ...
Authors:Wu, P, Lehoux, I, Wang, W.
Deposit date:2021-06-29
Release date:2022-01-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
7R9T
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BU of 7r9t by Molmil
Crystal structure of HPK1 in complex with compound 17
Descriptor: 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide, Hematopoietic progenitor kinase
Authors:Wu, P, Lehoux, I, Wang, W.
Deposit date:2021-06-29
Release date:2022-01-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
7R9P
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BU of 7r9p by Molmil
Crystal structure of HPK1 in complex with compound 14
Descriptor: 6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide, Hematopoietic progenitor kinase, SULFATE ION
Authors:Wu, P, Lehoux, I, Wang, W.
Deposit date:2021-06-29
Release date:2022-01-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
7R9L
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BU of 7r9l by Molmil
Crystal structure of HPK1 in complex with compound 2
Descriptor: 2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, Hematopoietic progenitor kinase
Authors:Wu, P, Lehoux, I, Wang, W.
Deposit date:2021-06-29
Release date:2022-01-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.332 Å)
Cite:Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022

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