5KU9
 
 | | Crystal structure of MCL1 with compound 1 | | Descriptor: | (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide, Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-07-13 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
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8A6E
 | | 100 picosecond light activated crystal structure of bovine rhodopsin in Lipidic Cubic Phase (SACLA) | | 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: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ultrafast structural changes direct the first molecular events of vision.
Nature, 615, 2023
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2WUH
 | | Crystal structure of the DDR2 discoidin domain bound to a triple- helical collagen peptide | | Descriptor: | COLLAGEN PEPTIDE, DISCOIDIN DOMAIN RECEPTOR 2 | | Authors: | Carafoli, F, Bihan, D, Stathopoulos, S, Konitsiotis, A.D, Kvansakul, M, Farndale, R.W, Leitinger, B, Hohenester, E. | | Deposit date: | 2009-10-05 | | Release date: | 2009-12-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic Insight Into Collagen Recognition by Discoidin Domain Receptor 2
Structure, 17, 2009
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5H8E
 | | Crystal structure of CK2 with compound 7h | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Acs Med.Chem.Lett., 7, 2016
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5HLK
 | | Crystal structure of the ternary EcoRV-DNA-Lu complex with cleaved DNA substrate. | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*AP*AP*GP*AP*TP)-3'), DNA (5'-D(*AP*TP*CP*TP*TP*TP)-3'), ... | | Authors: | Sangani, S.S, Kehr, A.D, Sinha, K, Rule, G.S, Jen-Jacobson, L. | | Deposit date: | 2016-01-15 | | Release date: | 2016-11-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Metal Ion Binding at the Catalytic Site Induces Widely Distributed Changes in a Sequence Specific Protein-DNA Complex.
Biochemistry, 55, 2016
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5HYO
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5I21
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5H8G
 | | Crystal structure of CK2 with compound 7b | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Acs Med.Chem.Lett., 7, 2016
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5F8A
 | | Crystal structure of the ternary EcoRV-DNA-Lu complex with uncleaved DNA substrate. Lanthanide binding to EcoRV-DNA complex inhibits cleavage. | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*AP*AP*GP*AP*TP*AP*TP*CP*TP*TP*T)-3'), LUTETIUM (III) ION, ... | | Authors: | Sangani, S.S, Kehr, A.D, Sinha, K, Rule, G.S, Jen-Jacobson, L. | | Deposit date: | 2015-12-09 | | Release date: | 2016-11-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Metal Ion Binding at the Catalytic Site Induces Widely Distributed Changes in a Sequence Specific Protein-DNA Complex.
Biochemistry, 55, 2016
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5I6C
 | | The structure of the eukaryotic purine/H+ symporter, UapA, in complex with Xanthine | | Descriptor: | DODECYL-BETA-D-MALTOSIDE, Uric acid-xanthine permease, XANTHINE | | Authors: | Alguel, Y, Amillis, S, Leung, J, Lambrinidis, G, Capaldi, S, Scull, N.J, Craven, G, Iwata, S, Armstrong, A, Mikros, E, Diallinas, G, Cameron, A.D, Byrne, B. | | Deposit date: | 2016-02-16 | | Release date: | 2016-04-27 | | Last modified: | 2017-08-30 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Structure of eukaryotic purine/H(+) symporter UapA suggests a role for homodimerization in transport activity.
Nat Commun, 7, 2016
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5H8B
 | | Crystal structure of CK2 with compound 2 | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Acs Med.Chem.Lett., 7, 2016
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7T37
 | | Activated state of 2-APB and CBD-bound wildtype rat TRPV2 in nanodiscs | | Descriptor: | 2-aminoethyl diphenylborinate, Transient receptor potential cation channel subfamily V member 2, cannabidiol | | Authors: | Pumroy, R.A, Protopopova, A.D, Gallo, P.N, Moiseenkova-Bell, V.Y. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structural insights into TRPV2 activation by small molecules.
Nat Commun, 13, 2022
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7T38
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7U8Z
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with fluorinated peptoid inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide, ACETATE ION, ... | | Authors: | Watson, P.R, Cragin, A.D, Christianson, D.W. | | Deposit date: | 2022-03-09 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of Fluorinated Peptoid-Based Histone Deacetylase (HDAC) Inhibitors for Therapy-Resistant Acute Leukemia.
J.Med.Chem., 65, 2022
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4S03
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: I11BIF, Y79I, and F123A mutant | | Descriptor: | Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-30 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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4S0L
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: I11BIF, Y79V, and F123V mutant | | Descriptor: | Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-31 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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4S0J
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: 11BIF, 42F, 79S, and 123V mutant | | Descriptor: | Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-31 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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4RRS
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | | Deposit date: | 2014-11-06 | | Release date: | 2014-12-03 | | Last modified: | 2014-12-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4S02
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: I11BIF, F42W, Y79A, and F123Y mutant | | Descriptor: | DI(HYDROXYETHYL)ETHER, Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-30 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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4S0K
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: 11BIF, 42F, 79V, and 123A mutant | | Descriptor: | DI(HYDROXYETHYL)ETHER, Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-31 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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4RKJ
 | | Crystal structure of thrombin mutant S195T (free form) | | Descriptor: | GLYCEROL, POTASSIUM ION, Thrombin heavy chain, ... | | Authors: | Pelc, A.L, Chen, Z, Gohara, D.W, Vogt, A.D, Pozzi, N, Di Cera, E. | | Deposit date: | 2014-10-13 | | Release date: | 2015-03-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Why ser and not thr brokers catalysis in the trypsin fold.
Biochemistry, 54, 2015
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4RRN
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | | Deposit date: | 2014-11-06 | | Release date: | 2014-12-03 | | Last modified: | 2014-12-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4RKO
 | | Crystal structure of thrombin mutant S195T bound with PPACK | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | | Authors: | Pelc, A.L, Chen, Z, Gohara, D.W, Vogt, A.D, Pozzi, N, Di Cera, E. | | Deposit date: | 2014-10-13 | | Release date: | 2015-03-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Why ser and not thr brokers catalysis in the trypsin fold.
Biochemistry, 54, 2015
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4WIB
 | | Crystal structure of Magnesium transporter MgtE | | Descriptor: | CALCIUM ION, Magnesium transporter MgtE | | Authors: | Takeda, H, Hattori, M, Nishizawa, T, Yamashita, K, Shah, S.T.A, Caffrey, M, Maturana, A.D, Ishitani, R, Nureki, O. | | Deposit date: | 2014-09-25 | | Release date: | 2014-12-03 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural basis for ion selectivity revealed by high-resolution crystal structure of Mg(2+) channel MgtE
Nat Commun, 5, 2014
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4WEJ
 | | Crystal structure of Pseudomonas aeruginosa PBP3 with a R4 substituted allyl monocarbam | | Descriptor: | (3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid, Penicillin-binding protein 3 | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-09-10 | | Release date: | 2015-04-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.045 Å) | | Cite: | SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3.
Acs Med.Chem.Lett., 6, 2015
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