6AMO
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![BU of 6amo by Molmil](/molmil-images/mine/6amo) | STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 7.0 | Descriptor: | 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE, DNA (27-MER), DNA (5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*(DDG))-3'), ... | Authors: | Martinez, S.E, Das, K, Arnold, E. | Deposit date: | 2017-08-10 | Release date: | 2018-08-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.497 Å) | Cite: | Structure of HIV-1 reverse transcriptase/d4TTP complex: Novel DNA cross-linking site and pH-dependent conformational changes. Protein Sci., 28, 2019
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5LJO
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![BU of 5ljo by Molmil](/molmil-images/mine/5ljo) | E. coli BAM complex (BamABCDE) by cryoEM | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | Authors: | Iadanza, M.G, Ranson, N.A, Radford, S.E, Higgins, A.J, Schffrin, B, Calabrese, A.N, Ashcroft, A.E, Brockwell, D.J. | Deposit date: | 2016-07-19 | Release date: | 2016-10-12 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (4.9 Å) | Cite: | Lateral opening in the intact beta-barrel assembly machinery captured by cryo-EM. Nat Commun, 7, 2016
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8DZZ
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![BU of 8dzz by Molmil](/molmil-images/mine/8dzz) | Cryo-EM structure of chi dynein bound to Lis1 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Dynein heavy chain, ... | Authors: | Reimer, J.M, Lahiri, I, Leschziner, A.E. | Deposit date: | 2022-08-08 | Release date: | 2023-08-30 | Last modified: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Lis1 relieves cytoplasmic dynein-1 autoinhibition by acting as a molecular wedge. Nat.Struct.Mol.Biol., 30, 2023
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6OXL
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![BU of 6oxl by Molmil](/molmil-images/mine/6oxl) | CRYO-EM STRUCTURE OF PHOSPHORYLATED AP-2 (mu E302K) BOUND TO NECAP IN THE PRESENCE OF SS DNA | Descriptor: | AP-2 complex subunit alpha-2, AP-2 complex subunit beta, AP-2 complex subunit mu, ... | Authors: | Partlow, E.A, Baker, R.W, Beacham, G.M, Chappie, J, Leschziner, A.E, Hollopeter, G. | Deposit date: | 2019-05-13 | Release date: | 2019-09-11 | Last modified: | 2020-01-08 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | A structural mechanism for phosphorylation-dependent inactivation of the AP2 complex. Elife, 8, 2019
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6OXZ
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![BU of 6oxz by Molmil](/molmil-images/mine/6oxz) | HIV-1 Protease NL4-3 WT in Complex with LR2-20 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.961 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6XT7
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![BU of 6xt7 by Molmil](/molmil-images/mine/6xt7) | Tel25 Hybrid Four-quartet G-quadruplex with K+ | Descriptor: | DNA (25-MER), MAGNESIUM ION, POTASSIUM ION, ... | Authors: | Yatsunyk, L.A, McCarthy, S.E. | Deposit date: | 2020-07-17 | Release date: | 2020-12-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | The first crystal structures of hybrid and parallel four-tetrad intramolecular G-quadruplexes. Nucleic Acids Res., 50, 2022
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7AWU
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![BU of 7awu by Molmil](/molmil-images/mine/7awu) | Structure of SARS-CoV-2 Main Protease bound to LSN2463359. | Descriptor: | 3C-like proteinase, CHLORIDE ION, ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide | Authors: | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | Deposit date: | 2020-11-09 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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7RWF
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![BU of 7rwf by Molmil](/molmil-images/mine/7rwf) | Crystal structure of CDK2 in complex with TW8672 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-19 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
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6OXR
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![BU of 6oxr by Molmil](/molmil-images/mine/6oxr) | HIV-1 Protease NL4-3 WT in Complex with LR-82 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.035 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OXU
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![BU of 6oxu by Molmil](/molmil-images/mine/6oxu) | HIV-1 Protease NL4-3 WT in Complex with LR-99 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.861 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OY2
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![BU of 6oy2 by Molmil](/molmil-images/mine/6oy2) | HIV-1 Protease NL4-3 WT in Complex with LR2-25 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OYB
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![BU of 6oyb by Molmil](/molmil-images/mine/6oyb) | |
6OYE
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![BU of 6oye by Molmil](/molmil-images/mine/6oye) | |
7AQJ
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![BU of 7aqj by Molmil](/molmil-images/mine/7aqj) | Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate. | Descriptor: | 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione, 3C-like proteinase, Triglycidyl isocyanurate | Authors: | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | Deposit date: | 2020-10-22 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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6XV4
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![BU of 6xv4 by Molmil](/molmil-images/mine/6xv4) | Neutron structure of ferric ascorbate peroxidase-ascorbate complex | Descriptor: | ASCORBIC ACID, Ascorbate peroxidase, POTASSIUM ION, ... | Authors: | Kwon, H, Basran, J, Devos, J.M, Schrader, T.E, Ostermann, A, Blakeley, M.P, Raven, E.L, Moody, P.C.E. | Deposit date: | 2020-01-21 | Release date: | 2020-03-18 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | Cite: | Visualizing the protons in a metalloenzyme electron proton transfer pathway. Proc.Natl.Acad.Sci.USA, 117, 2020
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8SPF
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![BU of 8spf by Molmil](/molmil-images/mine/8spf) | Crystal structure of Bax core domain BH3-groove dimer - hexameric fraction with 2-stearoyl lysoPC | Descriptor: | 1,2-ETHANEDIOL, Apoptosis regulator BAX, DODECANE, ... | Authors: | Cowan, A.D, Miller, M.S, Czabotar, P.E, Colman, P.M. | Deposit date: | 2023-05-03 | Release date: | 2023-12-27 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Sequence differences between BAX and BAK core domains manifest as differences in their interactions with lipids. Febs J., 291, 2024
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6XZ7
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![BU of 6xz7 by Molmil](/molmil-images/mine/6xz7) | E. coli 50S ribosomal subunit in complex with dirithromycin, fMet-Phe-tRNA(Phe) and deacylated tRNA(iMet). | Descriptor: | 23S rRNA, 50S ribosomal protein L10, 50S ribosomal protein L11, ... | Authors: | Pichkur, E.B, Polikanov, Y.S, Myasnikov, A.G, Konevega, A.L. | Deposit date: | 2020-02-03 | Release date: | 2020-07-22 | Method: | ELECTRON MICROSCOPY (2.1 Å) | Cite: | Insights into the improved macrolide inhibitory activity from the high-resolution cryo-EM structure of dirithromycin bound to theE. coli70S ribosome. Rna, 26, 2020
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6OWO
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![BU of 6owo by Molmil](/molmil-images/mine/6owo) | CRYO-EM STRUCTURE OF PHOSPHORYLATED AP-2 CORE BOUND TO NECAP | Descriptor: | AP-2 complex subunit alpha-2, AP-2 complex subunit beta, AP-2 complex subunit mu, ... | Authors: | Partlow, E.A, Baker, R.W, Beacham, G.M, Chappie, J.S, Leschziner, A.E, Hollopeter, G. | Deposit date: | 2019-05-10 | Release date: | 2019-09-11 | Last modified: | 2020-01-08 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | A structural mechanism for phosphorylation-dependent inactivation of the AP2 complex. Elife, 8, 2019
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6TXE
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![BU of 6txe by Molmil](/molmil-images/mine/6txe) | Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dTMPNPP and Mg | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Arnold, L.H, Purkiss, A.G, Kelly, G, Taylor, I.A. | Deposit date: | 2020-01-14 | Release date: | 2020-06-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis. Nat Commun, 11, 2020
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6TXA
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![BU of 6txa by Molmil](/molmil-images/mine/6txa) | Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dGMPNPP and Mg | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, FE (III) ION, ... | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Arnold, L.H, Purkiss, A, Kelly, G, Taylor, I.A. | Deposit date: | 2020-01-13 | Release date: | 2020-06-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.853 Å) | Cite: | Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis. Nat Commun, 11, 2020
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7S84
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![BU of 7s84 by Molmil](/molmil-images/mine/7s84) | Crystal structure of CDK2 liganded with compound TW8972 | Descriptor: | 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-17 | Release date: | 2022-09-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
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6OXT
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![BU of 6oxt by Molmil](/molmil-images/mine/6oxt) | HIV-1 Protease NL4-3 WT in Complex with LR-84 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.861 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OY0
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![BU of 6oy0 by Molmil](/molmil-images/mine/6oy0) | HIV-1 Protease NL4-3 WT in Complex with LR2-21 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OE8
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![BU of 6oe8 by Molmil](/molmil-images/mine/6oe8) | The crystal structure of hyper-thermostable AgUricase mutant K12C/E286C | Descriptor: | MALONATE ION, TETRAETHYLENE GLYCOL, TRIETHYLENE GLYCOL, ... | Authors: | Shi, Y, Wang, T, Zhou, X.E, Liu, Q, Jiang, Y, Xu, H.E. | Deposit date: | 2019-03-27 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structure-based design of a hyperthermostable AgUricase for hyperuricemia and gout therapy. Acta Pharmacol.Sin., 40, 2019
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6MJ5
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![BU of 6mj5 by Molmil](/molmil-images/mine/6mj5) | Crystal structure of Tdp1 catalytic domain in complex with compound XZ519 | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-8-nitroquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-09-20 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.853 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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