6QLN
 
 | | Galectin-3C in complex with fluoroaryl triazole monothiogalactoside derivative 2 | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-02-01 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
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6QLS
 | | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 6 | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol, CHLORIDE ION, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-02-01 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.047 Å) | | Cite: | Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
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6DRZ
 | | Structural Determinants of Activation and Biased Agonism at the 5-HT2B Receptor | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide, 5HT2B receptor, ... | | Authors: | McCorvy, J.D, Wacker, D, Wang, S, Agegnehu, B, Liu, J, Lansu, K, Tribo, A.R, Olsen, R.H.J, Che, T, Jin, J, Roth, B.L. | | Deposit date: | 2018-06-13 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.102 Å) | | Cite: | Structural determinants of 5-HT2Breceptor activation and biased agonism.
Nat. Struct. Mol. Biol., 25, 2018
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7T67
 | | SARS-CoV-2 S (Spike Glycoprotein) D614G with One(1) RBD Up | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Byrne, P.O, McLellan, J.S. | | Deposit date: | 2021-12-13 | | Release date: | 2022-08-24 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | IgG-like bispecific antibodies with potent and synergistic neutralization against circulating SARS-CoV-2 variants of concern.
Nat Commun, 13, 2022
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6DRY
 | | Structural Determinants of Activation and Biased Agonism at the 5-HT2B Receptor | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide, 5HT2B receptor, ... | | Authors: | McCorvy, J.D, Wacker, D, Wang, S, Agegnehu, B, Liu, J, Lansu, K, Tribo, A.R, Olsen, R.H.J, Che, T, Jin, J, Roth, B.L. | | Deposit date: | 2018-06-13 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.918 Å) | | Cite: | Structural determinants of 5-HT2Breceptor activation and biased agonism.
Nat. Struct. Mol. Biol., 25, 2018
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7T3M
 | | SARS-CoV-2 S (Spike Glycoprotein) D614G with Three (3) RBDs Up, Bound to Antibody 2-7 scFv, composite map | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody 2-7 scFv, ... | | Authors: | Byrne, P.O, McLellan, J.S. | | Deposit date: | 2021-12-08 | | Release date: | 2022-08-24 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | IgG-like bispecific antibodies with potent and synergistic neutralization against circulating SARS-CoV-2 variants of concern.
Nat Commun, 13, 2022
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4XK8
 | | Crystal structure of plant photosystem I-LHCI super-complex at 2.8 angstrom resolution | | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | | Authors: | Suga, M, Qin, X, Kuang, T, Shen, J.R. | | Deposit date: | 2015-01-10 | | Release date: | 2015-06-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for energy transfer pathways in the plant PSI-LHCI supercomplex
Science, 348, 2015
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6HXO
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2UXZ
 | | Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary- Alcohol-Containing Transition-State Mimic | | Descriptor: | HIV-1 PROTEASE, METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE | | Authors: | Ginman, N, Samuelsson, B, Hallberg, A, Unge, J.T, Unge, T.K. | | Deposit date: | 2007-04-02 | | Release date: | 2008-05-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary-Alcohol-Containing Transition-State Mimic.
J.Med.Chem., 51, 2008
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2UY0
 | | Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary- Alcohol-Containing Transition-State Mimic | | Descriptor: | HIV-1 PROTEASE, METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTANOYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE | | Authors: | Ginman, N, Samuelsson, B, Hallberg, A, Unge, J.T, Unge, T.K. | | Deposit date: | 2007-04-02 | | Release date: | 2008-05-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary-Alcohol-Containing Transition-State Mimic.
J.Med.Chem., 51, 2008
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2VHR
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6HXJ
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2VI1
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6HXK
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6HXQ
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7QTK
 | | SARS-CoV-2 S Omicron Spike B.1.1.529 - RBD down - 1-P2G3 Fab (Local) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, P2G3 Heavy Chain, P2G3 Light Chain, ... | | Authors: | Ni, D, Lau, K, Turelli, P, Fenwick, C, Perez, L, Pojer, F, Stahlberg, H, Pantaleo, G, Trono, D. | | Deposit date: | 2022-01-14 | | Release date: | 2022-08-03 | | Last modified: | 2022-09-07 | | Method: | ELECTRON MICROSCOPY (3.84 Å) | | Cite: | Patient-derived monoclonal antibody neutralizes SARS-CoV-2 Omicron variants and confers full protection in monkeys.
Nat Microbiol, 7, 2022
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7QTI
 | | SARS-CoV-2 S Omicron Spike B.1.1.529 - 3-P2G3 and 1-P5C3 Fabs (Global) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, P2G3 Heavy Chain, ... | | Authors: | Ni, D, Lau, K, Turelli, P, Fenwick, C, Perez, L, Pojer, F, Stahlberg, H, Pantaleo, G, Trono, D. | | Deposit date: | 2022-01-14 | | Release date: | 2022-08-03 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | Patient-derived monoclonal antibody neutralizes SARS-CoV-2 Omicron variants and confers full protection in monkeys.
Nat Microbiol, 7, 2022
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7QTJ
 | | SARS-CoV-2 S Omicron Spike B.1.1.529 - RBD up - 1-P2G3 and 1-P5C3 Fabs (Local) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, P2G3 Heavy Chain, P2G3 Light Chain, ... | | Authors: | Ni, D, Lau, K, Turelli, P, Fenwick, C, Perez, L, Pojer, F, Stahlberg, H, Pantaleo, G, Trono, D. | | Deposit date: | 2022-01-14 | | Release date: | 2022-08-03 | | Last modified: | 2022-09-07 | | Method: | ELECTRON MICROSCOPY (4.01 Å) | | Cite: | Patient-derived monoclonal antibody neutralizes SARS-CoV-2 Omicron variants and confers full protection in monkeys.
Nat Microbiol, 7, 2022
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6HXM
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4Y6S
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC134, and manganese | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, MANGANESE (II) ION, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2015-02-13 | | Release date: | 2015-04-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
J.Med.Chem., 58, 2015
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4Y67
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC176, and manganese | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, MANGANESE (II) ION, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2015-02-12 | | Release date: | 2015-04-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
J.Med.Chem., 58, 2015
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4Y6P
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC177, and manganese | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, CALCIUM ION, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2015-02-13 | | Release date: | 2015-04-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
J.Med.Chem., 58, 2015
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4Y6R
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC137, and manganese | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, CHLORIDE ION, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2015-02-13 | | Release date: | 2015-04-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
J.Med.Chem., 58, 2015
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6HXI
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6RA4
 | | Human ARGONAUTE-2 PAZ DOMAIN (214-347) IN COMPLEX WITH CGUGACUCU | | Descriptor: | GLYCEROL, Protein argonaute-2, RNA (5'-R(*CP*GP*UP*GP*AP*CP*UP*CP*U)-3') | | Authors: | Rondeau, J.-M, Bourgier, E. | | Deposit date: | 2019-04-05 | | Release date: | 2019-05-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | How to Computationally Stack the Deck for Hit-to-Lead Generation: In Silico Molecular Interaction Energy Profiling for de Novo siRNA Guide Strand Surrogate Selection.
J.Chem.Inf.Model., 59, 2019
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