7AZD
 
 | | DNA polymerase sliding clamp from Escherichia coli with peptide 20 bound | | Descriptor: | Beta sliding clamp, DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, ... | | Authors: | Monsarrat, C, Compain, G, Andre, C, Martiel, I, Engilberge, S, Olieric, V, Wolff, P, Brillet, K, Landolfo, M, Silva da Veiga, C, Wagner, J, Guichard, G, Burnouf, D.Y. | | Deposit date: | 2020-11-16 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp.
J.Med.Chem., 64, 2021
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7AZE
 | | DNA polymerase sliding clamp from Escherichia coli with peptide 18 bound | | Descriptor: | Beta sliding clamp, GLYCEROL, MALONATE ION, ... | | Authors: | Monsarrat, C, Compain, G, Andre, C, Martiel, I, Engilberge, S, Olieric, V, Wolff, P, Brillet, K, Landolfo, M, Silva da Veiga, C, Wagner, J, Guichard, G, Burnouf, D.Y. | | Deposit date: | 2020-11-16 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp.
J.Med.Chem., 64, 2021
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7AZC
 | | DNA polymerase sliding clamp from Escherichia coli with peptide 22 bound | | Descriptor: | Beta sliding clamp, GLYCEROL, Peptide 22 | | Authors: | Monsarrat, C, Compain, G, Andre, C, Martiel, I, Engilberge, S, Olieric, V, Wolff, P, Brillet, K, Landolfo, M, Silva da Veiga, C, Wagner, J, Guichard, G, Burnouf, D.Y. | | Deposit date: | 2020-11-16 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp.
J.Med.Chem., 64, 2021
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7AZF
 | | DNA polymerase sliding clamp from Escherichia coli with peptide 8 bound | | Descriptor: | Beta sliding clamp, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Monsarrat, C, Compain, G, Andre, C, Martiel, I, Engilberge, S, Olieric, V, Wolff, P, Brillet, K, Landolfo, M, Silva da Veiga, C, Wagner, J, Guichard, G, Burnouf, D.Y. | | Deposit date: | 2020-11-16 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp.
J.Med.Chem., 64, 2021
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7AZK
 | | DNA polymerase sliding clamp from Escherichia coli with peptide 35 bound | | Descriptor: | Beta sliding clamp, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Monsarrat, C, Compain, G, Andre, C, Martiel, I, Engilberge, S, Olieric, V, Wolff, P, Brillet, K, Landolfo, M, Silva da Veiga, C, Wagner, J, Guichard, G, Burnouf, D.Y. | | Deposit date: | 2020-11-16 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp.
J.Med.Chem., 64, 2021
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6HPX
 | | Crystal structure of ENL (MLLT1) in complex with compound 19 | | Descriptor: | 1,2-ETHANEDIOL, Protein ENL, ~{N}-[(3-chlorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide | | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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7QVL
 | | OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38 | | Descriptor: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2022-01-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
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7QVJ
 | | ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29 | | Descriptor: | 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2022-01-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
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6QA7
 | | Glycogen Phosphorylase b in complex with 29 | | Descriptor: | (5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-2-naphthalen-1-yl-8,9,10-tris(oxidanyl)-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Glucopyranosylidene-spiro-imidazolinones, a New Ring System: Synthesis and Evaluation as Glycogen Phosphorylase Inhibitors by Enzyme Kinetics and X-ray Crystallography.
J.Med.Chem., 62, 2019
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6ZS4
 | | Crystal structure of the fifth bromodomain of human protein polybromo-1 in complex with tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Protein polybromo-1, tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate | | Authors: | Preuss, F, Joerger, A.C, Kraemer, A, Wanior, M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-07-15 | | Release date: | 2020-10-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis.
J.Med.Chem., 63, 2020
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7OPN
 | | Human Aldehyde Oxidase SNP R1231H in complex with Raloxifene | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, Aldehyde oxidase, DIMETHYL SULFOXIDE, ... | | Authors: | Mota, C, Coelho, C, Santos Silva, T, Romao, M.J. | | Deposit date: | 2021-06-01 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Interrogating the Inhibition Mechanisms of Human Aldehyde Oxidase by X-ray Crystallography and NMR Spectroscopy: The Raloxifene Case.
J.Med.Chem., 64, 2021
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7ORC
 | | Human Aldehyde Oxidase in complex with Raloxifene | | Descriptor: | Aldehyde oxidase, DIOXOTHIOMOLYBDENUM(VI) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Mota, C, Coelho, C, Santos Silva, T, Romao, M.J. | | Deposit date: | 2021-06-05 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Interrogating the Inhibition Mechanisms of Human Aldehyde Oxidase by X-ray Crystallography and NMR Spectroscopy: The Raloxifene Case.
J.Med.Chem., 64, 2021
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7ONS
 | | 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: | 2024-05-01 | | 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
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7ONT
 | | 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: | 2024-05-01 | | 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
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6QA6
 | | Glycogen Phosphorylase b in complex with 30 | | Descriptor: | (5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-2-naphthalen-2-yl-8,9,10-tris(oxidanyl)-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | | Authors: | Kyriakis, E, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Glucopyranosylidene-spiro-imidazolinones, a New Ring System: Synthesis and Evaluation as Glycogen Phosphorylase Inhibitors by Enzyme Kinetics and X-ray Crystallography.
J.Med.Chem., 62, 2019
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7ONR
 | | 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: | 2024-05-01 | | 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
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6HML
 | | POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00017299 | | Descriptor: | 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Tucker, J.A, Barkauskaite, E. | | Deposit date: | 2018-09-12 | | Release date: | 2018-11-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.
J.Med.Chem., 61, 2018
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6HMM
 | | POLYADPRIBOSYL GLYCOHYDROLASE IN COMPLEX WITH PDD00013907 | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Poly(ADP-ribose) glycohydrolase, ... | | Authors: | Tucker, J.A, Brassington, C, Hassall, G. | | Deposit date: | 2018-09-12 | | Release date: | 2018-11-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.
J.Med.Chem., 61, 2018
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4YL1
 | | Crystal Structures of mPGES-1 Inhibitor Complexes | | Descriptor: | 5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | | Authors: | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | | Deposit date: | 2015-03-04 | | Release date: | 2015-06-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
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6QA8
 | | Glycogen Phosphorylase b in complex with 28 | | Descriptor: | (5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-8,9,10-tris(oxidanyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Glucopyranosylidene-spiro-imidazolinones, a New Ring System: Synthesis and Evaluation as Glycogen Phosphorylase Inhibitors by Enzyme Kinetics and X-ray Crystallography.
J.Med.Chem., 62, 2019
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6ZS3
 | | Crystal structure of the fifth bromodomain of human protein polybromo-1 in complex with 2-(6-amino-5-(piperazin-1-yl)pyridazin-3-yl)phenol | | Descriptor: | 1,2-ETHANEDIOL, 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol, Protein polybromo-1 | | Authors: | Preuss, F, Joerger, A.C, Wanior, M, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-07-15 | | Release date: | 2020-10-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis.
J.Med.Chem., 63, 2020
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6UIP
 | | DYRK1A Kinase Domain in Complex with a 6-azaindole Derivative, GNF2133. | | Descriptor: | 4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | DiDonato, M, Spraggon, G. | | Deposit date: | 2019-10-01 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Selective DYRK1A Inhibitor for the Treatment of Type 1 Diabetes: Discovery of 6-Azaindole Derivative GNF2133.
J.Med.Chem., 63, 2020
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7TZ7
 | | PI3K alpha in complex with an inhibitor | | Descriptor: | (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one, Isoform 3 of Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Tang, J. | | Deposit date: | 2022-02-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022
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8E5N
 | | Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 10 | | Descriptor: | 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L, Gathiaka, S. | | Deposit date: | 2022-08-22 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.538 Å) | | Cite: | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods.
Bioorg.Med.Chem.Lett., 84, 2023
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8E5M
 | | Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 6 | | Descriptor: | 1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L, Gathiaka, S. | | Deposit date: | 2022-08-22 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods.
Bioorg.Med.Chem.Lett., 84, 2023
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