8EXV
 
 | | Crystal structure of PI3K-alpha in complex with compound 32 | | Descriptor: | N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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5LBW
 | | Structure of the human quinone reductase 2 (NQO2) in complex with volitinib | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, ... | | Authors: | Schneider, S, Medard, G, Kuester, B. | | Deposit date: | 2016-06-17 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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2ASP
 | | Structure of Rabbit Actin In Complex With Reidispongiolide C | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | Authors: | Allingham, J.S, Zampella, A, D'Auria, M.V, Rayment, I. | | Deposit date: | 2005-08-23 | | Release date: | 2005-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structures of microfilament destabilizing toxins bound to actin provide insight into toxin design and activity
Proc.Natl.Acad.Sci.Usa, 102, 2005
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5LBZ
 | | Structure of the human quinone reductase 2 (NQO2) in complex with pacritinib | | Descriptor: | 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Schneider, S, Medard, G, Kuster, B. | | Deposit date: | 2016-06-17 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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8D6E
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with RP-6306 | | Descriptor: | (1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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8D6D
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 39 | | Descriptor: | (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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2AZB
 | | HIV-1 Protease NL4-3 3X mutant in complex with inhibitor, TL-3 | | Descriptor: | PROTEASE RETROPEPSIN, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | | Authors: | Heaslet, H, Kutilek, V, Morris, G.M, Lin, Y.-C, Elder, J.H, Torbett, B.E, Stout, C.D. | | Deposit date: | 2005-09-09 | | Release date: | 2006-02-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structural Insights into the Mechanisms of Drug Resistance in HIV-1 Protease NL4-3
J.Mol.Biol., 356, 2006
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8D6F
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with Eph receptor inhibitor / compound 41 | | Descriptor: | (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, SULFATE ION | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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8D6C
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 28 | | Descriptor: | (1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
J.Med.Chem., 65, 2022
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5N2D
 | | Structure of PD-L1/small-molecule inhibitor complex | | Descriptor: | Programmed cell death 1 ligand 1, ~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide | | Authors: | Guzik, K, Zak, K.M, Grudnik, P, Dubin, G, Holak, T.A. | | Deposit date: | 2017-02-07 | | Release date: | 2017-06-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Small-Molecule Inhibitors of the Programmed Cell Death-1/Programmed Death-Ligand 1 (PD-1/PD-L1) Interaction via Transiently Induced Protein States and Dimerization of PD-L1.
J. Med. Chem., 60, 2017
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5NA9
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8EPA
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5M6H
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-morpholin-4-ylcarbonyl-piperazin-4-ium-1-yl]ethanone, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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6J6U
 | | Rat PTPRZ D1-D2 domain | | Descriptor: | Receptor-type tyrosine-protein phosphatase zeta | | Authors: | Sugawara, H. | | Deposit date: | 2019-01-15 | | Release date: | 2019-08-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | A head-to-toe dimerization has physiological relevance for ligand-induced inactivation of protein tyrosine receptor type Z.
J.Biol.Chem., 294, 2019
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5MAF
 | | Crystal structure of MELK in complex with an inhibitor | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Maternal embryonic leucine zipper kinase, ... | | Authors: | Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S. | | Deposit date: | 2016-11-03 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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5M6F
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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6HCL
 | | Crystal structure of a MFS transporter with Ligand at 2.69 Angstroem resolution | | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, Major facilitator superfamily MFS_1, nonyl beta-D-glucopyranoside | | Authors: | Kalbermatter, D, Bosshart, P, Bonetti, S, Fotiadis, D. | | Deposit date: | 2018-08-15 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mechanistic basis of L-lactate transport in the SLC16 solute carrier family.
Nat Commun, 10, 2019
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5MAI
 | | Crystal structure of MELK in complex with an inhibitor | | Descriptor: | 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, DIMETHYL SULFOXIDE, Maternal embryonic leucine zipper kinase | | Authors: | Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S. | | Deposit date: | 2016-11-03 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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8EJB
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6HED
 | | PAN-proteasome in state 5 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Majumder, P, Rudack, T, Beck, F, Baumeister, W. | | Deposit date: | 2018-08-20 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (6.95 Å) | | Cite: | Cryo-EM structures of the archaeal PAN-proteasome reveal an around-the-ring ATPase cycle.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5AME
 | | Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment 4-acetyl- piperazin-2-one (SGC - Diamond I04-1 fragment screening) | | Descriptor: | 4-acetyl-piperazin-2-one, BROMODOMAIN-CONTAINING PROTEIN 1, SODIUM ION | | Authors: | Pearce, N.M, Fairhead, M, Strain-Damerell, C, Talon, R, Wright, N, Ng, J.T, Bradley, A, Cox, O, Bowkett, D, Collins, P, Brandao-Neto, J, Douangamath, A, Krojer, T, Burgess-Brown, N, Brennan, P, Arrowsmith, C.H, Edwards, E, Bountra, C, von Delft, F. | | Deposit date: | 2015-03-10 | | Release date: | 2015-03-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.578 Å) | | Cite: | Crystal Structure of the Bromodomain of Human Surface Epitope Engineered Brd1A in Complex with 3D Consortium Fragment 4-Acetyl-Piperazin-2-One
To be Published
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5AMF
 | | Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment Ethyl 4,5,6,7- tetrahydro-1H-indazole-5-carboxylate (SGC - Diamond I04-1 fragment screening) | | Descriptor: | BROMODOMAIN-CONTAINING PROTEIN 1, ETHYL (5R)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLATE, SODIUM ION | | Authors: | Pearce, N.M, Fairhead, M, Strain-Damerell, C, Talon, R, Wright, N, Ng, J.T, Bradley, A, Cox, O, Bowkett, D, Collins, P, Brandao-Neto, J, Douangamath, A, Krojer, T, Burgess-Brown, N, Brennan, P, Arrowsmith, C.H, Edwards, E, Bountra, C, von Delft, F. | | Deposit date: | 2015-03-10 | | Release date: | 2015-03-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal Structure of the Bromodomain of Human Surface Epitope Engineered Brd1A in Complex with 3D Consortium Fragment Ethyl 4,5,6,7-Tetrahydro-1H-Indazole-5-Carboxylate
To be Published
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8EPG
 | | Engineering Crystals with Tunable Symmetries from 14- or 16-Base-Long DNA Strands | | Descriptor: | DNA (5'-D(*CP*GP*AP*CP*G)-3'), DNA (5'-D(P*CP*GP*TP*GP*GP*C)-3'), DNA (5'-D(P*GP*CP*CP*GP*C)-3') | | Authors: | Zhang, C, Zhao, J, Lu, B, Sha, R, Seeman, N.C, Noinaj, N, Mao, C. | | Deposit date: | 2022-10-05 | | Release date: | 2023-03-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Engineering DNA Crystals toward Studying DNA-Guest Molecule Interactions.
J.Am.Chem.Soc., 145, 2023
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8F42
 | | Engineering Crystals with Tunable Symmetries from 14- or 16-Base-Long DNA Strands | | Descriptor: | 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*TP*TP*AP*AP*GP*GP*AP*AP*TP*TP*CP*GP*C)-3') | | Authors: | Zhang, C, Zhao, J, Lu, B, Sha, R, Seeman, N.C, Noinaj, N, Mao, C. | | Deposit date: | 2022-11-10 | | Release date: | 2023-03-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Engineering DNA Crystals toward Studying DNA-Guest Molecule Interactions.
J.Am.Chem.Soc., 145, 2023
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8EPE
 | | Engineering Crystals with Tunable Symmetries from 14- or 16-Base-Long DNA Strands | | Descriptor: | DNA (5'-D(*CP*GP*AP*CP*G)-3'), DNA (5'-D(P*CP*CP*CP*GP*C)-3'), DNA (5'-D(P*CP*GP*TP*GP*GP*G)-3') | | Authors: | Zhang, C, Zhao, J, Lu, B, Sha, R, Seeman, N.C, Noinaj, N, Mao, C. | | Deposit date: | 2022-10-05 | | Release date: | 2023-03-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Engineering DNA Crystals toward Studying DNA-Guest Molecule Interactions.
J.Am.Chem.Soc., 145, 2023
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