6WBW
 
 | | Structure of Human HDAC2 in complex with an ethyl ketone inhibitor | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2020-03-27 | | Release date: | 2020-05-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 30, 2020
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6WBZ
 | | Structure of Human HDAC2 in complex with an ethyl ketone inhibitor containing a spiro-bicyclic group | | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2020-03-28 | | Release date: | 2020-05-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 30, 2020
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4X8X
 | | Crystal structure of Dscam1 isoform 1.9, N-terminal four Ig domains | | Descriptor: | Down Syndrome cell adhesion molecule isoform 1.9, GLYCEROL, alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chen, Q. | | Deposit date: | 2014-12-11 | | Release date: | 2015-12-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of Dscam1 homodimerization: Insights into context constraint for protein recognition
Sci Adv, 2, 2016
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6VJT
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8SUX
 | | Structure of E. coli PtuA hexamer | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, PtuA | | Authors: | Shen, Z.F, Yang, X.Y, Fu, T.M. | | Deposit date: | 2023-05-13 | | Release date: | 2024-01-10 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.93 Å) | | Cite: | PtuA and PtuB assemble into an inflammasome-like oligomer for anti-phage defense.
Nat.Struct.Mol.Biol., 31, 2024
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6FCF
 | | CHK1 KINASE IN COMPLEX WITH COMPOUND 44 | | Descriptor: | 4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-17 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
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6FCK
 | | CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | | Descriptor: | 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
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6FC8
 | | CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | | Descriptor: | 2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
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3DJN
 | | Crystal structure of mouse TIS21 | | Descriptor: | Protein BTG2 | | Authors: | Yang, X, Morita, M, Wang, H, Suzuki, T, Bartlam, M, Yamamoto, T. | | Deposit date: | 2008-06-24 | | Release date: | 2008-11-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of human BTG2 and mouse TIS21 involved in suppression of CAF1 deadenylase activity
Nucleic Acids Res., 36, 2008
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6X3P
 | | Co-structure of BTK kinase domain with L-005298385 inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2020-05-21 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Bioorg.Med.Chem.Lett., 30, 2020
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6X3N
 | | Co-structure of BTK kinase domain with L-005085737 inhibitor | | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | | Authors: | Fischmann, T.O. | | Deposit date: | 2020-05-21 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Bioorg.Med.Chem.Lett., 30, 2020
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6X3O
 | | Co-structure of BTK kinase domain with L-005191930 inhibitor | | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | | Authors: | Fischmann, T.O. | | Deposit date: | 2020-05-21 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Bioorg.Med.Chem.Lett., 30, 2020
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3DJU
 | | Crystal structure of human BTG2 | | Descriptor: | Protein BTG2 | | Authors: | Yang, X, Morita, M, Wang, H, Suzuki, T, Bartlam, M, Yamamoto, T. | | Deposit date: | 2008-06-24 | | Release date: | 2008-11-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Crystal structures of human BTG2 and mouse TIS21 involved in suppression of CAF1 deadenylase activity
Nucleic Acids Res., 36, 2008
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1YNR
 | | Crystal structure of the cytochrome c-552 from Hydrogenobacter thermophilus at 2.0 resolution | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Cytochrome c-552, HEME C, ... | | Authors: | Travaglini-Allocatelli, C, Gianni, S, Dubey, V.K, Borgia, A, Di Matteo, A, Bonivento, D, Cutruzzola, F, Bren, K.L, Brunori, M. | | Deposit date: | 2005-01-25 | | Release date: | 2005-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An Obligatory Intermediate in the Folding Pathway of Cytochrome c552 from Hydrogenobacter thermophilus
J.Biol.Chem., 280, 2005
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6SJ2
 | | Amidohydrolase, AHS with 3-HAA | | Descriptor: | 3-HYDROXYANTHRANILIC ACID, Amidohydrolase, GLYCEROL, ... | | Authors: | Naismith, J.H, Song, H. | | Deposit date: | 2019-08-12 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6SJ1
 | | Amidohydrolase, AHS | | Descriptor: | Amidohydrolase, ZINC ION | | Authors: | Naismith, J.H, Song, H. | | Deposit date: | 2019-08-12 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6SJ4
 | | Amidohydrolase, AHS with substrate analog | | Descriptor: | 1,2-ETHANEDIOL, 3-(3-hydroxyphenyl)carbonyloxybenzoic acid, Amidohydrolase, ... | | Authors: | Naismith, J.H, Song, H. | | Deposit date: | 2019-08-12 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6SIW
 | | PaaK family AMP-ligase with AMP | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Naismith, J.H, Song, H. | | Deposit date: | 2019-08-12 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6SJ0
 | | Amidohydrolase, AHS | | Descriptor: | Amidohydrolase, BICARBONATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Naismith, J.H, Song, H. | | Deposit date: | 2019-08-12 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6SIX
 | | PaaK family AMP-ligase with ANP | | Descriptor: | 1,2-ETHANEDIOL, AMP-dependent synthetase and ligase, CITRATE ANION, ... | | Authors: | Naismith, J.H, Song, H. | | Deposit date: | 2019-08-12 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6VYH
 | | Cryo-EM structure of SLC40/ferroportin in complex with Fab | | Descriptor: | 11F9 heavy-chain, 11F9 light-chain, COBALT (II) ION, ... | | Authors: | Shen, J, Ren, Z, Pan, Y, Gao, S, Yan, N, Zhou, M. | | Deposit date: | 2020-02-26 | | Release date: | 2020-11-11 | | Last modified: | 2022-09-28 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis of ion transport and inhibition in ferroportin.
Nat Commun, 11, 2020
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7JS8
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22) | | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2020-08-14 | | Release date: | 2021-08-11 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.634 Å) | | Cite: | Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity.
J.Med.Chem., 64, 2021
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6WIK
 | | Cryo-EM structure of SLC40/ferroportin with Fab in the presence of hepcidin | | Descriptor: | 11F9 Fab heavy-chain, 11F9 Fab light-chain, Solute carrier family 40 protein | | Authors: | Shen, J, Ren, Z, Pan, Y, Gao, S, Yan, N, Zhou, M. | | Deposit date: | 2020-04-10 | | Release date: | 2020-11-11 | | Last modified: | 2022-08-31 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis of ion transport and inhibition in ferroportin.
Nat Commun, 11, 2020
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6SIZ
 | | PaaK family AMP-ligase with ANP and substrate | | Descriptor: | 1,2-ETHANEDIOL, 3-HYDROXYANTHRANILIC ACID, AMP-dependent synthetase and ligase, ... | | Authors: | Naismith, J.H, Song, H. | | Deposit date: | 2019-08-12 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6SJ3
 | | Amidohydrolase, AHS with 3-HBA | | Descriptor: | 1,2-ETHANEDIOL, 3-HYDROXYBENZOIC ACID, Amidohydrolase, ... | | Authors: | Naismith, J.H, Song, H. | | Deposit date: | 2019-08-12 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Angew.Chem.Int.Ed.Engl., 59, 2020
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