8JJB
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![BU of 8jjb by Molmil](/molmil-images/mine/8jjb) | Crystal structure of T2R-TTL-Y61 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | Authors: | Yang, J. | Deposit date: | 2023-05-30 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Structure-based design and synthesis of BML284 derivatives: A novel class of colchicine-site noncovalent tubulin degradation agents. Eur.J.Med.Chem., 268, 2024
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8JJC
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![BU of 8jjc by Molmil](/molmil-images/mine/8jjc) | Tubulin-Y62 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine, CALCIUM ION, ... | Authors: | Yang, J. | Deposit date: | 2023-05-30 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Structure-based design and synthesis of BML284 derivatives: A novel class of colchicine-site noncovalent tubulin degradation agents. Eur.J.Med.Chem., 268, 2024
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4EA9
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![BU of 4ea9 by Molmil](/molmil-images/mine/4ea9) | X-ray structure of GDP-perosamine N-acetyltransferase in complex with transition state analog at 0.9 Angstrom resolution | Descriptor: | CHLORIDE ION, GDP-N-acetylperosamine-coenzyme A, Perosamine N-acetyltransferase | Authors: | Thoden, J.B, Reinhardt, L.A, Cook, P.D, Menden, P, Cleland, W.W, Holden, H.M. | Deposit date: | 2012-03-22 | Release date: | 2012-04-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Catalytic Mechanism of Perosamine N-Acetyltransferase Revealed by High-Resolution X-ray Crystallographic Studies and Kinetic Analyses. Biochemistry, 51, 2012
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4DQE
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![BU of 4dqe by Molmil](/molmil-images/mine/4dqe) | Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with DRV | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, Aspartyl protease | Authors: | Schiffer, C.A, Mittal, S. | Deposit date: | 2012-02-15 | Release date: | 2012-03-07 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
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8J0F
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![BU of 8j0f by Molmil](/molmil-images/mine/8j0f) | GK tetramer with adjacent hooks at reaction state | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Delta-1-pyrroline-5-carboxylate synthase B, GAMMA-GLUTAMYL PHOSPHATE, ... | Authors: | Zhang, T, Guo, C.J, Liu, J.L. | Deposit date: | 2023-04-10 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Dynamic Arabidopsis P5CS filament facilitates substrate channelling. Nat.Plants, 10, 2024
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4E3W
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![BU of 4e3w by Molmil](/molmil-images/mine/4e3w) | |
4E3V
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4E3X
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![BU of 4e3x by Molmil](/molmil-images/mine/4e3x) | Crystal Structure of Mus musculus 1-pyrroline-5-carboxylate dehydrogenase cryoprotected in proline | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE, Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial, ... | Authors: | Tanner, J.J, Pemberton, T.A. | Deposit date: | 2012-03-10 | Release date: | 2012-07-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Proline: Mother Nature's cryoprotectant applied to protein crystallography. Acta Crystallogr.,Sect.D, 68, 2012
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4DO8
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![BU of 4do8 by Molmil](/molmil-images/mine/4do8) | Crystal structure of the muscarinic toxin MT1 | Descriptor: | ACETATE ION, Muscarinic toxin 1, THIOCYANATE ION | Authors: | Fruchart-Gaillard, C, Mournier, G, Vera, L, Servent, D, Stura, E.A. | Deposit date: | 2012-02-09 | Release date: | 2012-06-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.802 Å) | Cite: | Engineering of three-finger fold toxins creates ligands with original pharmacological profiles for muscarinic and adrenergic receptors. Plos One, 7, 2012
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8K6L
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![BU of 8k6l by Molmil](/molmil-images/mine/8k6l) | Cryo-EM structure of human OATP1B1 in complex with DCF | Descriptor: | 2',7'-bis(chloranyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Shan, Z, Yang, X, Zhang, Y. | Deposit date: | 2023-07-25 | Release date: | 2023-09-13 | Last modified: | 2023-12-20 | Method: | ELECTRON MICROSCOPY (2.92 Å) | Cite: | Cryo-EM structures of human organic anion transporting polypeptide OATP1B1. Cell Res., 33, 2023
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4CJ4
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![BU of 4cj4 by Molmil](/molmil-images/mine/4cj4) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-19 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJW
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![BU of 4cjw by Molmil](/molmil-images/mine/4cjw) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-23 | Release date: | 2014-01-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CHZ
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![BU of 4chz by Molmil](/molmil-images/mine/4chz) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one, ACETATE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-05 | Release date: | 2013-12-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CGD
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![BU of 4cgd by Molmil](/molmil-images/mine/4cgd) | |
4CHY
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![BU of 4chy by Molmil](/molmil-images/mine/4chy) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-04 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CIG
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![BU of 4cig by Molmil](/molmil-images/mine/4cig) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-07 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJE
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![BU of 4cje by Molmil](/molmil-images/mine/4cje) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-19 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJS
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![BU of 4cjs by Molmil](/molmil-images/mine/4cjs) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-23 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CHO
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![BU of 4cho by Molmil](/molmil-images/mine/4cho) | |
4CJL
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![BU of 4cjl by Molmil](/molmil-images/mine/4cjl) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-21 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJV
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1KWQ
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![BU of 1kwq by Molmil](/molmil-images/mine/1kwq) | HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH INHIBITOR 2000-07 | Descriptor: | 3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE, Carbonic anhydrase II, MERCURY (II) ION, ... | Authors: | Grueneberg, S, Stubbs, M.T. | Deposit date: | 2002-01-30 | Release date: | 2003-01-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Successful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation. J.Med.Chem., 45, 2002
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1KWR
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![BU of 1kwr by Molmil](/molmil-images/mine/1kwr) | HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH INHIBITOR 0134-36 | Descriptor: | 1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-SULFONIC ACID AMIDE, Carbonic anhydrase II, ZINC ION | Authors: | Grueneberg, S, Stubbs, M.T. | Deposit date: | 2002-01-30 | Release date: | 2003-01-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Successful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation. J.Med.Chem., 45, 2002
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8KG3
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![BU of 8kg3 by Molmil](/molmil-images/mine/8kg3) | Structure of THOUSAND-GRAIN WEIGHT 6 (TGW6) | Descriptor: | Os06g0623700 protein | Authors: | Akabane, T, Suzuki, N, Matsumura, H, Yoshizawa, T, Tsuchiya, W, Katoh, E, Hirotsu, N. | Deposit date: | 2023-08-17 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | THOUSAND-GRAIN WEIGHT 6, which is an IAA-glucose hydrolase, preferentially recognizes the structure of the indole ring. Sci Rep, 14, 2024
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8OI2
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![BU of 8oi2 by Molmil](/molmil-images/mine/8oi2) | Crystal structure of Alb1 megabody in complex with human serum albumin | Descriptor: | Alb1 Megabody, Albumin | Authors: | De Felice, S, Zoia, G, Romanyuk, Z, Pardon, E, Steyaert, J, Angelini, A, Cendron, L. | Deposit date: | 2023-03-22 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Crystal structure of human serum albumin in complex with megabody reveals unique human and murine cross-reactive binding site. Protein Sci., 33, 2024
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