6LI2
 
 | | Crystal structure of GPR52 ligand free form with rubredoxin fusion | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera of G-protein coupled receptor 52 and Rubredoxin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Luo, Z.P, Lin, X, Xu, F, Han, G.W. | | Deposit date: | 2019-12-10 | | Release date: | 2020-02-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis of ligand recognition and self-activation of orphan GPR52.
Nature, 579, 2020
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8SGE
 | | KLHDC2 Kelch Domain with ligand KDRLKZ-1 | | Descriptor: | GLYCEROL, Kelch domain-containing protein 2, [(5P)-5-{3-[(2R)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2H)-yl}-2-oxopyridin-1(2H)-yl]acetic acid | | Authors: | Digianantonio, K.M, Bekes, M, Langley, D.R, Zimmerman, K. | | Deposit date: | 2023-04-12 | | Release date: | 2024-01-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.509 Å) | | Cite: | Co-opting the E3 ligase KLHDC2 for targeted protein degradation by small molecules.
Nat.Struct.Mol.Biol., 31, 2024
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3QNZ
 | | Orthorhombic form of IgG1 Fab fragment (in complex with antigenic tubulin peptide) sharing same Fv as IgA | | Descriptor: | Fab fragment of IMMUNOGLOBULIN G1 HEAVY CHAIN, Fab fragment of IMMUNOGLOBULIN G1 LIGHT CHAIN, GLYCEROL, ... | | Authors: | Trajtenberg, F, Correa, A, Buschiazzo, A. | | Deposit date: | 2011-02-09 | | Release date: | 2012-02-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of a human IgA1 Fab fragment at 1.55 angstrom resolution: potential effect of the constant domains on antigen-affinity modulation
Acta Crystallogr.,Sect.D, 69, 2013
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3QO1
 | | Monoclinic form of IgG1 Fab fragment (apo form) sharing same Fv as IgA | | Descriptor: | Fab fragment of IMMUNOGLOBULIN G1 HEAVY CHAIN, Fab fragment of IMMUNOGLOBULIN G1 LIGHT CHAIN, GLYCEROL | | Authors: | Trajtenberg, F, Correa, A, Buschiazzo, A. | | Deposit date: | 2011-02-09 | | Release date: | 2012-02-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of a human IgA1 Fab fragment at 1.55 angstrom resolution: potential effect of the constant domains on antigen-affinity modulation
Acta Crystallogr.,Sect.D, 69, 2013
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4XIB
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4XI6
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6E7J
 | | HIV-1 wild type protease with GRL-042-17A, 3-phenylhexahydro-2h-cyclopenta[d]oxazol-2-one with a bicyclic oxazolidinone scaffold as the P2 ligand | | Descriptor: | (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2018-07-26 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies.
J. Med. Chem., 61, 2018
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6E9A
 | | HIV-1 WILD TYPE PROTEASE WITH GRL-034-17A, (3aS, 5R, 6aR)-2-OXOHEXAHYD CYCLOPENTA[D]-5-OXAZOLYL URETHANE WITH A BICYCLIC OXAZOLIDINONE SCAFF AS THE P2 LIGAND | | Descriptor: | (3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2018-07-31 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies.
J. Med. Chem., 61, 2018
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4XI7
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4R6R
 | | Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity. | | Descriptor: | 1,2-ETHANEDIOL, 4-nitrophenyl beta-D-galactopyranoside, Agglutinin alpha chain, ... | | Authors: | Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M. | | Deposit date: | 2014-08-26 | | Release date: | 2015-02-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity.
Acta Crystallogr.,Sect.D, 71, 2015
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4WVD
 | | Identification of a novel FXR ligand that regulates metabolism | | Descriptor: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, Bile acid receptor, FORMIC ACID, ... | | Authors: | Wang, R, Li, Y. | | Deposit date: | 2014-11-05 | | Release date: | 2015-02-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The antiparasitic drug ivermectin is a novel FXR ligand that regulates metabolism.
Nat Commun, 4, 2013
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6SC9
 | | dAb3/HOIP-RBR-HOIPIN-8 | | Descriptor: | 2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-prop-1-enyl]-4-(1-methylpyrazol-4-yl)benzoic acid, CHLORIDE ION, E3 ubiquitin-protein ligase RNF31, ... | | Authors: | Tsai, Y.-C.I, Johansson, H, House, D, Rittinger, K. | | Deposit date: | 2019-07-23 | | Release date: | 2019-11-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases.
Cell Chem Biol, 27, 2020
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5FPR
 | | Structure of Bacterial DNA Ligase with small-molecule ligand pyrimidin-2-amine (AT371) in an alternate binding site. | | Descriptor: | DNA LIGASE, PYRIMIDIN-2-AMINE, SULFATE ION | | Authors: | Jhoti, H, Ludlow, R.F, Pathuri, P, Saini, H.K, Tickle, I.J, Tisi, D, Verdonk, M, Williams, P.A. | | Deposit date: | 2015-12-02 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
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8P7V
 | | The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes | | Descriptor: | 1,2-ETHANEDIOL, 1-ethyl-1-methyl-cyclohexane, FORMIC ACID, ... | | Authors: | Dym, O, Aggawal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. | | Deposit date: | 2023-05-31 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.737 Å) | | Cite: | The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase.
Acta Crystallogr D Struct Biol, 79, 2023
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8P7Q
 | | The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes | | Descriptor: | 1-ethyl-1-methyl-cyclohexane, FORMIC ACID, GLYCEROL, ... | | Authors: | Dym, O, Aggarwal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. | | Deposit date: | 2023-05-30 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase.
Acta Crystallogr D Struct Biol, 79, 2023
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8P7I
 | | The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes | | Descriptor: | (2~{S},6~{R})-2,6-dimethyl-1,3-dioxane-4,4-diol, FORMIC ACID, Parathion hydrolase, ... | | Authors: | Dym, O, Aggarwal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. | | Deposit date: | 2023-05-30 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase.
Acta Crystallogr D Struct Biol, 79, 2023
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8P7R
 | | The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes | | Descriptor: | 1-ethyl-1-methyl-cyclohexane, FORMIC ACID, GLYCEROL, ... | | Authors: | Dym, O, Aggarwal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. | | Deposit date: | 2023-05-30 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase.
Acta Crystallogr D Struct Biol, 79, 2023
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8P7S
 | | The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes | | Descriptor: | 1,2-ETHANEDIOL, 1-ethyl-1-methyl-cyclohexane, FORMIC ACID, ... | | Authors: | Dym, O, Aggarwal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. | | Deposit date: | 2023-05-31 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase.
Acta Crystallogr D Struct Biol, 79, 2023
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8P7T
 | | The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes | | Descriptor: | 1-ethyl-1-methyl-cyclohexane, FORMIC ACID, GLYCEROL, ... | | Authors: | Dym, O, Aggarwal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. | | Deposit date: | 2023-05-31 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase.
Acta Crystallogr D Struct Biol, 79, 2023
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8P7K
 | | The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes | | Descriptor: | (2~{R})-2-methylpentanedioic acid, FORMIC ACID, Parathion hydrolase, ... | | Authors: | Dym, O, Aggawal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. | | Deposit date: | 2023-05-30 | | Release date: | 2023-06-07 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.929 Å) | | Cite: | The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase.
Acta Crystallogr D Struct Biol, 79, 2023
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8P7M
 | | The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes | | Descriptor: | FORMIC ACID, GLYCEROL, METHYLPHOSPHONIC ACID ESTER GROUP, ... | | Authors: | Dym, O, Aggarwal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. | | Deposit date: | 2023-05-30 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase.
Acta Crystallogr D Struct Biol, 79, 2023
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8P7H
 | | The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes | | Descriptor: | 1,2-ETHANEDIOL, 2-methylidene-1,3-dioxane-4,4-diol, FORMIC ACID, ... | | Authors: | Dym, O, Aggarwal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. | | Deposit date: | 2023-05-30 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.774 Å) | | Cite: | The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase.
Acta Crystallogr D Struct Biol, 79, 2023
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5FPO
 | | Structure of Bacterial DNA Ligase with small-molecule ligand 1H- indazol-7-amine (AT4213) in an alternate binding site. | | Descriptor: | 1H-indazol-7-amine, DNA LIGASE | | Authors: | Jhoti, H, Ludlow, R.F, Pathuri, P, Saini, H.K, Tickle, I.J, Tisi, D, Verdonk, M, Williams, P.A. | | Deposit date: | 2015-12-02 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
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6SC6
 | | dAb3/HOIP-RBR apo structure | | Descriptor: | CHLORIDE ION, E3 ubiquitin-protein ligase RNF31, SULFATE ION, ... | | Authors: | Tsai, Y.-C.I, House, D, Rittinger, K. | | Deposit date: | 2019-07-23 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases.
Cell Chem Biol, 27, 2020
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4R6Q
 | | Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity. | | Descriptor: | 1,2-ETHANEDIOL, Agglutinin alpha chain, Agglutinin beta-3 chain, ... | | Authors: | Abhinav, K.V, Sharma, K, Swaminathan, C.P, Surolia, A, Vijayan, M. | | Deposit date: | 2014-08-26 | | Release date: | 2015-02-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity.
Acta Crystallogr.,Sect.D, 71, 2015
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