7M9J
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![BU of 7m9j by Molmil](/molmil-images/mine/7m9j) | HIV-1 Protease WT (NL4-3) in Complex with LR3-68 | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.859 Å) | Cite: | HIV-1 Protease in Complex with ligands To Be Published
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7VEI
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![BU of 7vei by Molmil](/molmil-images/mine/7vei) | Neutron structure of D2O-solvent lysozyme | Descriptor: | CHLORIDE ION, Lysozyme C, NICKEL (II) ION | Authors: | Chatake, T, Tanaka, I, Kusaka, K, Fujiwara, S. | Deposit date: | 2021-09-08 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | NEUTRON DIFFRACTION (2 Å) | Cite: | Protonation states of hen egg-white lysozyme observed using D/H contrast neutron crystallography. Acta Crystallogr D Struct Biol, 78, 2022
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7MA1
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![BU of 7ma1 by Molmil](/molmil-images/mine/7ma1) | HIV-1 Protease (I84V) in Complex with GRL-98065 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.848 Å) | Cite: | HIV-1 Protease (I84V) in Complex with GRL-98065 To Be Published
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7MA0
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![BU of 7ma0 by Molmil](/molmil-images/mine/7ma0) | HIV-1 Protease (I84V) in Complex with LR2-91 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | HIV-1 Protease (I84V) in Complex with LR2-91 To Be Published
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6DUJ
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![BU of 6duj by Molmil](/molmil-images/mine/6duj) | Crystal structure of A51V variant of Human Cytochrome c | Descriptor: | Cytochrome c, HEME C | Authors: | Lei, H, Bowler, B.E. | Deposit date: | 2018-06-20 | Release date: | 2019-06-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.82202721 Å) | Cite: | Naturally Occurring A51V Variant of Human CytochromecDestabilizes the Native State and Enhances Peroxidase Activity. J.Phys.Chem.B, 123, 2019
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7MA2
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![BU of 7ma2 by Molmil](/molmil-images/mine/7ma2) | HIV-1 Protease (I84V) in Complex with a Darunavir Derivative | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.869 Å) | Cite: | HIV-1 Protease (I84V) in Complex with a Darunavir Derivative To Be Published
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6LL3
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![BU of 6ll3 by Molmil](/molmil-images/mine/6ll3) | |
7M9Z
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![BU of 7m9z by Molmil](/molmil-images/mine/7m9z) | HIV-1 Protease (I84V) in Complex with TMC-126 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.828 Å) | Cite: | HIV-1 Protease (I84V) in Complex with TMC-126 To Be Published
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7DER
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![BU of 7der by Molmil](/molmil-images/mine/7der) | Lysozyme alone in H2O | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | Authors: | Tanaka, I, Chatake, T. | Deposit date: | 2020-11-04 | Release date: | 2021-03-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Recent structural insights into the mechanism of lysozyme hydrolysis. Acta Crystallogr D Struct Biol, 77, 2021
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6B1M
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![BU of 6b1m by Molmil](/molmil-images/mine/6b1m) | |
4PZY
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![BU of 4pzy by Molmil](/molmil-images/mine/4pzy) | Second-site screening of K-Ras in the presence of covalently attached first-site ligands | Descriptor: | 2-chloro-1-(1H-indol-3-yl)ethanone, GUANOSINE-5'-DIPHOSPHATE, K-Ras, ... | Authors: | Sun, Q, Phan, J, Friberg, A, Camper, D.V, Olejniczak, E.T, Fesik, S.W. | Deposit date: | 2014-03-31 | Release date: | 2014-09-10 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand. J.Biomol.Nmr, 60, 2014
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7DCZ
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![BU of 7dcz by Molmil](/molmil-images/mine/7dcz) | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Koriyama, Y, Hori, A, Ito, H, Yonezawa, S, Baba, Y, Tanimoto, N, Ueno, T, Yamamoto, S, Yamamoto, T, Asada, N, Morimoto, K, Einaru, S, Sakai, K, Kanazu, T, Matsuda, A, Yamaguchi, Y, Oguma, T, Timmers, M, Tritsmans, L, Kusakabe, K.I, Kato, A, Sakaguchi, G. | Deposit date: | 2020-10-27 | Release date: | 2021-03-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Atabecestat (JNJ-54861911): A Thiazine-Based beta-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2b/3 EARLY Clinical Trial. J.Med.Chem., 64, 2021
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4PWN
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![BU of 4pwn by Molmil](/molmil-images/mine/4pwn) | Crystal structure of Active WNK1 kinase | Descriptor: | PHOSPHATE ION, Serine/threonine-protein kinase WNK1 | Authors: | Piala, A, Moon, T, Akella, T, He, H, Cobbm, M.H, Goldsmith, E. | Deposit date: | 2014-03-20 | Release date: | 2014-05-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Chloride Sensing by WNK1 Involves Inhibition of Autophosphorylation. Sci.Signal., 7, 2014
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6B4W
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![BU of 6b4w by Molmil](/molmil-images/mine/6b4w) | TTK in Complex with Inhibitor | Descriptor: | 4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide, CACODYLATE ION, Dual specificity protein kinase TTK | Authors: | Delker, S, Chamberlain, P.P. | Deposit date: | 2017-09-27 | Release date: | 2017-10-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The Discovery of a Dual TTK Protein Kinase/CDC2-Like Kinase (CLK2) Inhibitor for the Treatment of Triple Negative Breast Cancer Initiated from a Phenotypic Screen. J. Med. Chem., 60, 2017
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7MAH
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![BU of 7mah by Molmil](/molmil-images/mine/7mah) | HIV-1 Protease (I84V) in Complex with PU4 (LR2-78) | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.881 Å) | Cite: | HIV-1 Protease (I84V) in Complex with PU4 (LR2-78) To Be Published
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6DH0
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![BU of 6dh0 by Molmil](/molmil-images/mine/6dh0) | Crystal structure of HIV-1 Protease NL4-3 I84V Mutant in complex with darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2018-05-18 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease. ACS Infect Dis, 5, 2019
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7MAB
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![BU of 7mab by Molmil](/molmil-images/mine/7mab) | HIV-1 Protease (I84V) in Complex with GS-8374 | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.879 Å) | Cite: | HIV-1 Protease (I84V) in Complex with GS-8374 To Be Published
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6DWQ
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![BU of 6dwq by Molmil](/molmil-images/mine/6dwq) | Subtilisin serine protease modified with the protease inhibitor cyanobenzylsulfonylfluoride | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, KerA, ... | Authors: | Luo, M, Eaton, C.N, Phillips-Piro, C.M. | Deposit date: | 2018-06-27 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Paired Spectroscopic and Crystallographic Studies of Protease Active Sites Chemistryselect, 4, 2019
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6DH8
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![BU of 6dh8 by Molmil](/molmil-images/mine/6dh8) | Crystal structure of HIV-1 Protease NL4-3 I50V Mutant in complex with UMass6 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2018-05-18 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease. ACS Infect Dis, 5, 2019
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5WZM
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![BU of 5wzm by Molmil](/molmil-images/mine/5wzm) | Crystal structure of human secreted phospholipase A2 group IIE | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Hou, S, Xu, J, Xu, T, Liu, J. | Deposit date: | 2017-01-18 | Release date: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE Sci Rep, 7, 2017
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4PYP
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![BU of 4pyp by Molmil](/molmil-images/mine/4pyp) | Crystal structure of the human glucose transporter GLUT1 | Descriptor: | Solute carrier family 2, facilitated glucose transporter member 1, nonyl beta-D-glucopyranoside | Authors: | Deng, D, Yan, C.Y, Xu, C, Wu, J.P, Sun, P.C, Hu, M.X, Yan, N. | Deposit date: | 2014-03-27 | Release date: | 2014-05-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.166 Å) | Cite: | Crystal structure of the human glucose transporter GLUT1 Nature, 510, 2014
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6B7V
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![BU of 6b7v by Molmil](/molmil-images/mine/6b7v) | Structure of hen egg-white lysozyme pre-treated with high-pressure homogenization at 120 MPa | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Morais, M.A.B, Nascimento, A.F.Z, Tominaga, C.Y, Cristianini, M, Tribst, A.A.L, Murakami, M.T. | Deposit date: | 2017-10-05 | Release date: | 2018-07-25 | Method: | X-RAY DIFFRACTION (1.482 Å) | Cite: | How high pressure pre-treatments affect the function and structure of hen egg-white lysozyme Innov Food Sci Emerg Technol, 47, 2018
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6B6O
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![BU of 6b6o by Molmil](/molmil-images/mine/6b6o) | |
4PZ5
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![BU of 4pz5 by Molmil](/molmil-images/mine/4pz5) | |
7MBJ
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![BU of 7mbj by Molmil](/molmil-images/mine/7mbj) | |