PDB: 52994 resultsInfo pagesStatus searchChemie searchBIRD

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4ABE	Fragments bound to bovine trypsin for the SAMPL challenge Descriptor: (3-PYRAZOL-1-YLPHENYL)METHANAMINE, 1,2-ETHANEDIOL, 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
4AB9	Fragments bound to bovine trypsin for the SAMPL challenge Descriptor: 1,2-ETHANEDIOL, 1-(2,3-dihydro-1-benzofuran-5-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 (1.2 Å) Cite: The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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
4ABG	Fragments bound to bovine trypsin for the SAMPL challenge Descriptor: 1,2-ETHANEDIOL, 1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]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 (1.52 Å) Cite: The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
4ABB	Fragments bound to bovine trypsin for the SAMPL challenge Descriptor: 1,2-ETHANEDIOL, 1-(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 (1.25 Å) Cite: The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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
6P1K	Cryo-EM structure of Escherichia coli sigma70 bound RNAP polymerase holoenzyme Descriptor: DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... Authors: Chen, J, Chiu, C.E, Campbell, E.A, Darst, S.A. Deposit date: 2019-05-20 Release date: 2020-02-26 Last modified: 2024-03-13 Method: ELECTRON MICROSCOPY (4.05 Å) Cite: E. coliTraR allosterically regulates transcription initiation by altering RNA polymerase conformation. Elife, 8, 2019
5I0W	IRON AND COPPER-BOUND P19 FROM CAMPYLOBACTER JEJUNI UNDER REDUCING CONDITIONS Descriptor: CHLORIDE ION, COPPER (I) ION, FE (II) ION, ... Authors: Chan, A.C, Murphy, M.E. Deposit date: 2016-02-04 Release date: 2017-02-08 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.55 Å) Cite: A copper site is required for iron transport by the periplasmic proteins P19 and FetP. Metallomics, 12, 2020
5I0V	IRON AND COPPER-BOUND P19 FROM CAMPYLOBACTER JEJUNI UNDER OXIDIZING CONDITIONS Descriptor: CHLORIDE ION, COPPER (II) ION, FE (III) ION, ... Authors: Chan, A.C, Murphy, M.E. Deposit date: 2016-02-04 Release date: 2017-02-08 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.65 Å) Cite: A copper site is required for iron transport by the periplasmic proteins P19 and FetP. Metallomics, 12, 2020
5HDW	ApaG Domain of FBxo3 Descriptor: F-box only protein 3 Authors: Krzysiak, T.C, Chen, B.B, Mallampalli, R.K, Gronenborn, A.M. Deposit date: 2016-01-05 Release date: 2016-04-06 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal structure and interaction studies of the human FBxo3 ApaG domain. Febs J., 283, 2016
4CF2	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, INTEGRASE, SULFATE ION Authors: Peat, T.S. Deposit date: 2013-11-13 Release date: 2013-11-20 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
4CF9	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, ... Authors: Peat, T.S. Deposit date: 2013-11-14 Release date: 2013-11-27 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
4CF0	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-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: 2013-11-20 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
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
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
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
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
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
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
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
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
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
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
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
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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