8AWB
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![BU of 8awb by Molmil](/molmil-images/mine/8awb) | Xylose Isomerase in 90% relative humidity environment | Descriptor: | GLYCEROL, MAGNESIUM ION, MANGANESE (II) ION, ... | Authors: | Mehrabi, P, Sung, S, von Stetten, D, Prester, A, Hatton, C.E, Kleine-Doepke, S, Berkes, A, Gore, G, Leimkohl, J.P, Schikora, H, Kollewe, M, Rohde, H, Wilmanns, M, Tellkamp, F, Schulz, E.C. | Deposit date: | 2022-08-29 | Release date: | 2023-05-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Millisecond cryo-trapping by the spitrobot crystal plunger simplifies time-resolved crystallography. Nat Commun, 14, 2023
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4ABH
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![BU of 4abh by Molmil](/molmil-images/mine/4abh) | Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-(3-PYRROLIDIN-1-YLPHENYL)METHANAMINE, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4ABB
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![BU of 4abb by Molmil](/molmil-images/mine/4abb) | |
8B3M
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![BU of 8b3m by Molmil](/molmil-images/mine/8b3m) | Millisecond cryo-trapping by the spitrobot crystal plunger, CTXM-14 Avibactam complex, SSX, 1 sec | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | Authors: | Mehrabi, P, Sung, S, von Stetten, D, Prester, A, Hatton, C.E, Kleine-Doepke, S, Berkes, A, Gore, G, Leimkohl, J.P, Schikora, H, Kollewe, M, Rohde, H, Wilmanns, M, Tellkamp, F, Schulz, E.C. | Deposit date: | 2022-09-16 | Release date: | 2023-05-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Millisecond cryo-trapping by the spitrobot crystal plunger simplifies time-resolved crystallography. Nat Commun, 14, 2023
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4ABF
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![BU of 4abf by Molmil](/molmil-images/mine/4abf) | Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4CEZ
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![BU of 4cez by Molmil](/molmil-images/mine/4cez) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-13 | Release date: | 2013-11-27 | 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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4CF1
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![BU of 4cf1 by Molmil](/molmil-images/mine/4cf1) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-13 | Release date: | 2013-12-18 | 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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4CFB
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![BU of 4cfb by Molmil](/molmil-images/mine/4cfb) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-14 | Release date: | 2013-11-27 | 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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4CF8
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![BU of 4cf8 by Molmil](/molmil-images/mine/4cf8) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, ACETIC ACID, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-14 | Release date: | 2013-12-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CEB
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![BU of 4ceb by Molmil](/molmil-images/mine/4ceb) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium, 1,2-ETHANEDIOL, ACETIC ACID, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CEO
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![BU of 4ceo by Molmil](/molmil-images/mine/4ceo) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | 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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4CEA
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![BU of 4cea by Molmil](/molmil-images/mine/4cea) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium, ACETIC ACID, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | 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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4CEC
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![BU of 4cec by Molmil](/molmil-images/mine/4cec) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CER
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![BU of 4cer by Molmil](/molmil-images/mine/4cer) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | 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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4CFA
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![BU of 4cfa by Molmil](/molmil-images/mine/4cfa) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid, INTEGRASE, SULFATE ION | Authors: | Peat, T.S. | Deposit date: | 2013-11-14 | Release date: | 2013-11-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CEF
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![BU of 4cef by Molmil](/molmil-images/mine/4cef) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | 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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4CEE
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![BU of 4cee by Molmil](/molmil-images/mine/4cee) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-27 | 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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4CES
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![BU of 4ces by Molmil](/molmil-images/mine/4ces) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CFD
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![BU of 4cfd by Molmil](/molmil-images/mine/4cfd) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-14 | Release date: | 2013-11-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CE9
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![BU of 4ce9 by Molmil](/molmil-images/mine/4ce9) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, GLYCEROL, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CED
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![BU of 4ced by Molmil](/molmil-images/mine/4ced) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CEQ
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![BU of 4ceq by Molmil](/molmil-images/mine/4ceq) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | 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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4CHP
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![BU of 4chp by Molmil](/molmil-images/mine/4chp) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-04 | Release date: | 2013-12-11 | 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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6OUL
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![BU of 6oul by Molmil](/molmil-images/mine/6oul) | Cryo-EM structure of Escherichia coli RNAP polymerase bound to rpsTP2 promoter DNA | Descriptor: | CHAPSO, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | Authors: | Chen, J, Chiu, C.E, Campbell, E.A, Darst, S.A. | Deposit date: | 2019-05-04 | Release date: | 2020-02-26 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | E. coliTraR allosterically regulates transcription initiation by altering RNA polymerase conformation. Elife, 8, 2019
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8ONT
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![BU of 8ont by Molmil](/molmil-images/mine/8ont) | Structure of Setaria italica NRAT in complex with a nanobody | Descriptor: | DIUNDECYL PHOSPHATIDYL CHOLINE, NRAMP related aluminium transporter, Nanobody1 | Authors: | Ramanadane, K, Liziczai, M, Markovic, D, Straub, M.S, Rosalen, G.T, Udovcic, A, Dutzler, R, Manatschal, C. | Deposit date: | 2023-04-03 | Release date: | 2023-04-12 | Last modified: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (3.66 Å) | Cite: | Structural and functional properties of a plant NRAMP-related aluminum transporter. Elife, 12, 2023
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