8JZ7
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![BU of 8jz7 by Molmil](/molmil-images/mine/8jz7) | Cryo-EM structure of MK-6892-bound HCAR2 in complex with Gi protein | Descriptor: | 2-[[2,2-dimethyl-3-[3-(5-oxidanylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Zhao, C, Tian, X.W, Liu, Y, Cheng, L, Yan, W, Shao, Z.H. | Deposit date: | 2023-07-04 | Release date: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Orthosteric ligand selectivity and allosteric probe dependence at Hydroxycarboxylic acid receptor HCAR2. Signal Transduct Target Ther, 8, 2023
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5LI8
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![BU of 5li8 by Molmil](/molmil-images/mine/5li8) | Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with ketoconazole | Descriptor: | 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126 | Authors: | Levy, C, Munro, A.W, Leys, D. | Deposit date: | 2016-07-14 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1. J. Biol. Chem., 292, 2017
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5LI6
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![BU of 5li6 by Molmil](/molmil-images/mine/5li6) | Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with N-isopropyl-N-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-2-(4-nitrophenyl)acetamide | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126, ~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide | Authors: | Levy, C, Munro, A.W, Leys, D. | Deposit date: | 2016-07-14 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1. J. Biol. Chem., 292, 2017
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8E1H
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![BU of 8e1h by Molmil](/molmil-images/mine/8e1h) | Asp1 kinase in complex with ADP Mg 5-IP7 | Descriptor: | (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, ADENOSINE-5'-DIPHOSPHATE, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase, ... | Authors: | Goldgur, Y, Shuman, S, Benjamin, B. | Deposit date: | 2022-08-10 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States. Mbio, 13, 2022
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8E1I
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![BU of 8e1i by Molmil](/molmil-images/mine/8e1i) | Asp1 kinase in complex with ATP Mg 5-IP7 | Descriptor: | (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, ADENOSINE-5'-TRIPHOSPHATE, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase, ... | Authors: | Goldgur, Y, Shuman, S, Benjamin, B. | Deposit date: | 2022-08-10 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States. Mbio, 13, 2022
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8E1S
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![BU of 8e1s by Molmil](/molmil-images/mine/8e1s) | Asp1 kinase in complex with ADPNP Mn IP6 | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase, MANGANESE (II) ION, ... | Authors: | Goldgur, Y, Shuman, S, Benjamin, B. | Deposit date: | 2022-08-11 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States. Mbio, 13, 2022
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8E1T
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![BU of 8e1t by Molmil](/molmil-images/mine/8e1t) | Asp1 kinase in complex with ADPNP Mg IP7 | Descriptor: | (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase, MAGNESIUM ION, ... | Authors: | Goldgur, Y, Shuman, S, Benjamin, B. | Deposit date: | 2022-08-11 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States. Mbio, 13, 2022
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8E1J
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![BU of 8e1j by Molmil](/molmil-images/mine/8e1j) | Asp1 kinase in complex with 1,5-IP8 | Descriptor: | (1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)], Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase | Authors: | Goldgur, Y, Shuman, S, Benjamin, B. | Deposit date: | 2022-08-10 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States. Mbio, 13, 2022
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8E1V
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![BU of 8e1v by Molmil](/molmil-images/mine/8e1v) | Asp1 kinase in complex with ADPNP Mg IP6 | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase, MAGNESIUM ION, ... | Authors: | Goldgur, Y, Shuman, S, Benjamin, B. | Deposit date: | 2022-08-11 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States. Mbio, 13, 2022
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6Y5N
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![BU of 6y5n by Molmil](/molmil-images/mine/6y5n) | RING-DTC domain of Deltex1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, E3 ubiquitin-protein ligase DTX1, ... | Authors: | Gabrielsen, M, Buetow, L, Huang, D.T. | Deposit date: | 2020-02-25 | Release date: | 2020-09-30 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structural insights into ADP-ribosylation of ubiquitin by Deltex family E3 ubiquitin ligases. Sci Adv, 6, 2020
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7A9U
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![BU of 7a9u by Molmil](/molmil-images/mine/7a9u) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide | Descriptor: | 1,2-ETHANEDIOL, 3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2020-09-02 | Release date: | 2020-10-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.444 Å) | Cite: | A Photoaffinity-Based Fragment-Screening Platform for Efficient Identification of Protein Ligands. Angew.Chem.Int.Ed.Engl., 59, 2020
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6Y5P
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![BU of 6y5p by Molmil](/molmil-images/mine/6y5p) | RING-DTC domain of Deltex1 bound to NAD | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase DTX1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Gabrielsen, M, Buetow, L, Huang, D.T. | Deposit date: | 2020-02-25 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Structural insights into ADP-ribosylation of ubiquitin by Deltex family E3 ubiquitin ligases. Sci Adv, 6, 2020
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3JZB
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![BU of 3jzb by Molmil](/molmil-images/mine/3jzb) | Crystal Structure of TR-alfa bound to the selective thyromimetic TRIAC | Descriptor: | THRA protein, [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID | Authors: | Nascimento, A.S, Dias, S.M.G, Nunes, F.M, Aparicio, R. | Deposit date: | 2009-09-23 | Release date: | 2009-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.007 Å) | Cite: | Gaining ligand selectivity in thyroid hormone receptors via entropy. Proc.Natl.Acad.Sci.USA, 106, 2009
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3ML2
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![BU of 3ml2 by Molmil](/molmil-images/mine/3ml2) | Human carbonic anhydsase II in complex with an aryl sulfonamide inhibitor | Descriptor: | 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | Deposit date: | 2010-04-16 | Release date: | 2011-04-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Coumarinyl-substituted sulfonamides strongly inhibit several human carbonic anhydrase isoforms: solution and crystallographic investigations. Bioorg.Med.Chem., 18, 2010
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4YOF
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![BU of 4yof by Molmil](/molmil-images/mine/4yof) | DosS GAFA Domain Reduced Nitric Oxide Bound Crystal Structure | Descriptor: | NITRIC OXIDE, PROTOPORPHYRIN IX CONTAINING FE, Redox sensor histidine kinase response regulator DevS | Authors: | Madrona, Y. | Deposit date: | 2015-03-11 | Release date: | 2016-03-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Analysis of cytochrome P450 CYP119 ligand-dependent conformational dynamics by two-dimensional NMR and X-ray crystallography. J.Biol.Chem., 290, 2015
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7S8Z
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![BU of 7s8z by Molmil](/molmil-images/mine/7s8z) | |
7S9G
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![BU of 7s9g by Molmil](/molmil-images/mine/7s9g) | Room-temperature Human Hsp90a-NTD bound to BIIB021 | Descriptor: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Stachowski, T.R, Vanarotti, M, Fischer, M. | Deposit date: | 2021-09-21 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew.Chem.Int.Ed.Engl., 61, 2022
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7S9F
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![BU of 7s9f by Molmil](/molmil-images/mine/7s9f) | Cryogenic Human Hsp90a-NTD bound to BIIB021 | Descriptor: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Stachowski, T.R, Vanarotti, M, Seetharaman, J, Fischer, M. | Deposit date: | 2021-09-20 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew.Chem.Int.Ed.Engl., 61, 2022
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7S95
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![BU of 7s95 by Molmil](/molmil-images/mine/7s95) | Room-temperature Human Hsp90a-NTD bound to adenine | Descriptor: | ADENINE, Heat shock protein HSP 90-alpha | Authors: | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | Deposit date: | 2021-09-20 | Release date: | 2022-08-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew.Chem.Int.Ed.Engl., 61, 2022
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7S9I
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![BU of 7s9i by Molmil](/molmil-images/mine/7s9i) | Room-temperature Human Hsp90a-NTD bound to EC144 | Descriptor: | 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol, Heat shock protein HSP 90-alpha | Authors: | Stachowski, T.R, Vanarotti, M, Fischer, M. | Deposit date: | 2021-09-21 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew.Chem.Int.Ed.Engl., 61, 2022
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7S98
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![BU of 7s98 by Molmil](/molmil-images/mine/7s98) | Cryogenic Human Hsp90a-NTD bound to N6M | Descriptor: | Heat shock protein HSP 90-alpha, N-METHYL-9H-PURIN-6-AMINE | Authors: | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | Deposit date: | 2021-09-20 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew.Chem.Int.Ed.Engl., 61, 2022
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7S9H
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![BU of 7s9h by Molmil](/molmil-images/mine/7s9h) | Cryogenic Human Hsp90a-NTD bound to EC144 | Descriptor: | 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol, Heat shock protein HSP 90-alpha, MAGNESIUM ION | Authors: | Stachowski, T.R, Vanarotti, M, Seetharaman, J, Fischer, M. | Deposit date: | 2021-09-21 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew.Chem.Int.Ed.Engl., 61, 2022
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7S90
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![BU of 7s90 by Molmil](/molmil-images/mine/7s90) | Cryogenic Human Hsp90a-NTD bound to adenine | Descriptor: | ADENINE, Heat shock protein HSP 90-alpha | Authors: | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | Deposit date: | 2021-09-20 | Release date: | 2022-08-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew.Chem.Int.Ed.Engl., 61, 2022
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7S8Y
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![BU of 7s8y by Molmil](/molmil-images/mine/7s8y) | |
7ENZ
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![BU of 7enz by Molmil](/molmil-images/mine/7enz) | Crystal structure of Phenanthredinone moiety in complex with the second bromodomain of BRD2 (BRD2-BD2). | Descriptor: | Bromodomain-containing protein 2, TRIETHYLENE GLYCOL, phenanthridin-6(5H)-one | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S. | Deposit date: | 2021-04-21 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural investigation of a pyrano-1,3-oxazine derivative and the phenanthridinone core moiety against BRD2 bromodomains. Acta Crystallogr.,Sect.F, 78, 2022
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