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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
4CJV	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-chloranyl-4-methyl-1,3-benzothiazol-2-amine, ACETATE ION, GLYCEROL, ... 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
4CGI	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... Authors: Peat, T.S. Deposit date: 2013-11-25 Release date: 2013-12-04 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.07 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CHN	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 1,2-ETHANEDIOL, 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic 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 (2 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CJ5	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]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 (1.95 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CGH	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, INTEGRASE, ... Authors: Peat, T.S. Deposit date: 2013-11-25 Release date: 2013-12-04 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CJU	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-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 (1.7 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CGG	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... Authors: Peat, T.S. Deposit date: 2013-11-25 Release date: 2013-12-04 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
4CJ3	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... Authors: Peat, T.S. Deposit date: 2013-12-19 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
4CJF	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 1,2-ETHANEDIOL, 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ... Authors: Peat, T.S. Deposit date: 2013-12-20 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
4CJR	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, CHLORIDE ION, ... Authors: Peat, T.S. Deposit date: 2013-12-22 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
4CJQ	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... Authors: Peat, T.S. Deposit date: 2013-12-22 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
4CK1	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM, 1,2-ETHANEDIOL, ACETATE ION, ... Authors: Peat, T.S. Deposit date: 2013-12-23 Release date: 2014-01-22 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
4CIE	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, CHLORIDE ION, ... 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
4CK3	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... Authors: Peat, T.S. Deposit date: 2013-12-24 Release date: 2014-01-22 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.79 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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
5IF6	Structure of a computationally designed 17-OHP binder Descriptor: (9beta)-17-hydroxypregn-4-ene-3,20-dione, OHP9_1c, SODIUM ION Authors: Stoddard, B.L, Doyle, L.A. Deposit date: 2016-02-25 Release date: 2017-03-01 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.501 Å) Cite: Sampling and energy evaluation challenges in ligand binding protein design. Protein Sci., 26, 2017
5IER	Structure of a computationally designed 17-OHP binder Descriptor: (9beta)-17-hydroxypregn-4-ene-3,20-dione, OHP9, SODIUM ION, ... Authors: Stoddard, B.L, Doyle, L.A. Deposit date: 2016-02-25 Release date: 2017-03-01 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.005 Å) Cite: Sampling and energy evaluation challenges in ligand binding protein design. Protein Sci., 26, 2017
4RKI	Crystal structure of sliding beta clamp from Helicobacter pylori Descriptor: DNA polymerase III subunit beta Authors: Satyawali, P, Tarique, K.F, Abdul Rehman, S.A, Gourinath, S. Deposit date: 2014-10-13 Release date: 2016-01-13 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Structural insight into beta-Clamp and its interaction with DNA Ligase in Helicobacter pylori. Sci Rep, 6, 2016
4S3I	Crystal structure of beta clamp from Helicobacter pylori Descriptor: DNA polymerase III subunit beta Authors: Pandey, P, Tarique, K.F, Abdul Rehman, S.A, Gourinath, S. Deposit date: 2015-01-28 Release date: 2016-02-03 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.946 Å) Cite: Structural insight into beta-Clamp and its interaction with DNA Ligase in Helicobacter pylori. Sci Rep, 6, 2016
6NJN	Architecture and subunit arrangement of native AMPA receptors Descriptor: 11B8 scFv, 15F1 Fab heavy chain, 15F1 Fab light chain, ... Authors: Gouaux, E, Zhao, Y. Deposit date: 2019-01-03 Release date: 2019-04-24 Last modified: 2021-05-05 Method: ELECTRON MICROSCOPY (6.5 Å) Cite: Architecture and subunit arrangement of native AMPA receptors elucidated by cryo-EM. Science, 364, 2019
4TSZ	Crystal structure of DNA polymerase sliding clamp from Pseudomonas aeruginosa with ligand Descriptor: ACE-GLN-ALC-ASP-LEU-ZCL peptide, DNA polymerase III subunit beta Authors: Olieric, V, Burnouf, D, Ennifar, E, Wolff, P. Deposit date: 2014-06-19 Release date: 2014-09-10 Last modified: 2016-12-21 Method: X-RAY DIFFRACTION (2 Å) Cite: Differential Modes of Peptide Binding onto Replicative Sliding Clamps from Various Bacterial Origins. J.Med.Chem., 57, 2014
5FRQ	Crystal Structure of Helicobacter pylori beta clamp bound to DNA ligase peptide Descriptor: DNA LIGASE, DNA POLYMERASE III SUBUNIT BETA Authors: Pandey, P, Gourinath, S. Deposit date: 2015-12-21 Release date: 2016-08-17 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Structural Insight Into Beta-Clamp and its Interaction with DNA Ligase in Helicobacter Pylori Sci.Rep., 6, 2016
6NJL	Architecture and subunit arrangement of native AMPA receptors Descriptor: 11B8 scFv, 15F1 Fab heavy chain, 15F1 Fab light chain, ... Authors: Gouaux, E, Zhao, Y. Deposit date: 2019-01-03 Release date: 2019-04-24 Last modified: 2021-05-05 Method: ELECTRON MICROSCOPY (6.7 Å) Cite: Architecture and subunit arrangement of native AMPA receptors elucidated by cryo-EM. Science, 364, 2019
6AMS	Crystal structure of the DNA polymerase III subunit beta from Pseudomonas aeruginosa Descriptor: Beta sliding clamp, PHOSPHATE ION Authors: McGrath, A.E, Oakley, A.J. Deposit date: 2017-08-11 Release date: 2017-11-01 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.39 Å) Cite: Crystal structures and biochemical characterization of DNA sliding clamps from three Gram-negative bacterial pathogens. J. Struct. Biol., 204, 2018

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