3TWB
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![BU of 3twb by Molmil](/molmil-images/mine/3twb) | Crystal structure of gluconate dehydratase (TARGET EFI-501679) from Salmonella enterica subsp. enterica serovar Enteritidis str. P125109 complexed with magnesium and gluconic acid | Descriptor: | CHLORIDE ION, D-gluconic acid, GLYCEROL, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2011-09-21 | Release date: | 2011-10-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Crystal Structure of Gluconate Dehydratase from Salmonella Enterica P125109 To be Published
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3U11
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![BU of 3u11 by Molmil](/molmil-images/mine/3u11) | Tetramerization dynamics of the C-terminus underlies isoform-specific cAMP-gating in HCN channels | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, GLYCEROL, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 | Authors: | Lolicato, M, Nardini, M, Gazzarrini, S, Moller, S, Bertinetti, D, Herberg, F.W, Bolognesi, M, Martin, H, Fasolini, M, Bertrand, J.A, Arrigoni, C, Thiel, G, Moroni, A. | Deposit date: | 2011-09-29 | Release date: | 2011-10-26 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Tetramerization dynamics of C-terminal domain underlies isoform-specific cAMP gating in hyperpolarization-activated cyclic nucleotide-gated channels. J.Biol.Chem., 286, 2011
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7JRG
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![BU of 7jrg by Molmil](/molmil-images/mine/7jrg) | Plant Mitochondrial complex III2 from Vigna radiata | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Alpha-MPP, ... | Authors: | Maldonado, M, Letts, J.A. | Deposit date: | 2020-08-12 | Release date: | 2021-01-20 | Last modified: | 2021-02-03 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Atomic structures of respiratory complex III 2 , complex IV, and supercomplex III 2 -IV from vascular plants. Elife, 10, 2021
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7K1Y
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3R19
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![BU of 3r19 by Molmil](/molmil-images/mine/3r19) | Chicken sulfite oxidase triple mutant with altered activity and substrate affinity | Descriptor: | MOLYBDENUM ATOM, PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER, Sulfite oxidase | Authors: | Qiu, J.A. | Deposit date: | 2011-03-09 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-based alteration of substrate specificity and catalytic activity of sulfite oxidase from sulfite oxidation to nitrate reduction. Biochemistry, 51, 2012
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7M90
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![BU of 7m90 by Molmil](/molmil-images/mine/7m90) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 50 | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2021-03-30 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8Y
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![BU of 7m8y by Molmil](/molmil-images/mine/7m8y) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 15 | Descriptor: | 3C-like proteinase, 5-{3-[3-chloro-5-(2-phenylethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2021-03-30 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8O
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![BU of 7m8o by Molmil](/molmil-images/mine/7m8o) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 19 | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2021-03-30 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M91
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![BU of 7m91 by Molmil](/molmil-images/mine/7m91) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 25 | Descriptor: | 3C-like proteinase, 5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2021-03-30 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8X
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![BU of 7m8x by Molmil](/molmil-images/mine/7m8x) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 6 | Descriptor: | 2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile, 3C-like proteinase | Authors: | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2021-03-30 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8Z
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![BU of 7m8z by Molmil](/molmil-images/mine/7m8z) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 29 | Descriptor: | 3C-like proteinase, 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2021-03-30 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8P
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![BU of 7m8p by Molmil](/molmil-images/mine/7m8p) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 23 | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2021-03-30 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8N
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![BU of 7m8n by Molmil](/molmil-images/mine/7m8n) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 16 | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2021-03-30 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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3SN6
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![BU of 3sn6 by Molmil](/molmil-images/mine/3sn6) | Crystal structure of the beta2 adrenergic receptor-Gs protein complex | Descriptor: | 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one, Camelid antibody VHH fragment, Endolysin,Beta-2 adrenergic receptor, ... | Authors: | Rasmussen, S.G.F, DeVree, B.T, Zou, Y, Kruse, A.C, Chung, K.Y, Kobilka, T.S, Thian, F.S, Chae, P.S, Pardon, E, Calinski, D, Mathiesen, J.M, Shah, S.T.A, Lyons, J.A, Caffrey, M, Gellman, S.H, Steyaert, J, Skiniotis, G, Weis, W.I, Sunahara, R.K, Kobilka, B.K. | Deposit date: | 2011-06-28 | Release date: | 2011-07-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of the beta2 adrenergic receptor-Gs protein complex Nature, 477, 2011
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3S38
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![BU of 3s38 by Molmil](/molmil-images/mine/3s38) | Structure of Thermus thermophilus cytochrome ba3 oxidase 30s after Xe depressurization | Descriptor: | COPPER (II) ION, Cytochrome c oxidase polypeptide 2A, Cytochrome c oxidase subunit 1, ... | Authors: | Luna, V.M, Fee, J.A, Deniz, A.A, Stout, C.D. | Deposit date: | 2011-05-17 | Release date: | 2012-05-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (4.2 Å) | Cite: | Mobility of Xe atoms within the oxygen diffusion channel of cytochrome ba(3) oxidase. Biochemistry, 51, 2012
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3S47
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![BU of 3s47 by Molmil](/molmil-images/mine/3s47) | Crystal structure of enolase superfamily member from Clostridium beijerincki complexed with Mg | Descriptor: | MAGNESIUM ION, Mandelate racemase/muconate lactonizing protein | Authors: | Fedorov, A.A, Fedorov, E.V, Wichelecki, D, Gerlt, J.A, Almo, S.C. | Deposit date: | 2011-05-18 | Release date: | 2012-05-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of enolase superfamily member from Clostridium beijerincki complexed with Mg To be Published
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7JVD
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![BU of 7jvd by Molmil](/molmil-images/mine/7jvd) | Fab of 5.6 monoclonal mouse IgG1 co-crystallized with the trisaccharide form of serotype 3 pneumococcal capsular polysaccharide | Descriptor: | 5.6 Fab heavy chain, 5.6 Fab light chain, beta-D-glucopyranose-(1-3)-beta-D-glucopyranuronic acid-(1-4)-beta-D-glucopyranose | Authors: | Ozdilek, A, Huang, J, Paschall, A.V, Babb, R, Middleton, D.R, Duke, J.A, Pirofski, L, Mousa, J.J, Avci, F.Y. | Deposit date: | 2020-08-20 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A Structural Model for the Ligand Binding of Pneumococcal Serotype 3 Capsular Polysaccharide-Specific Protective Antibodies. Mbio, 12, 2021
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3TWA
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![BU of 3twa by Molmil](/molmil-images/mine/3twa) | Crystal structure of gluconate dehydratase (TARGET EFI-501679) from Salmonella enterica subsp. enterica serovar Enteritidis str. P125109 complexed with magnesium and glycerol | Descriptor: | CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ... | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2011-09-21 | Release date: | 2011-10-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of Gluconate Dehydratase from Salmonella Enterica P125109 To be Published
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7MLS
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![BU of 7mls by Molmil](/molmil-images/mine/7mls) | X-ray crystal structure of human BRD4(D1) in complex with 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine (compound 23) | Descriptor: | 1,2-ETHANEDIOL, 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine, Bromodomain-containing protein 4, ... | Authors: | Cui, H, Johnson, J.A, Zahid, H, Buchholz, C.R, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-04-28 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | 4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity. J.Med.Chem., 64, 2021
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7MLQ
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![BU of 7mlq by Molmil](/molmil-images/mine/7mlq) | X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (compound 26) | Descriptor: | 1,2-ETHANEDIOL, 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine, Bromodomain-containing protein 4, ... | Authors: | Cui, H, Johnson, J.A, Vail, N.R, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-04-28 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | 4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity. J.Med.Chem., 64, 2021
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3TNI
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![BU of 3tni by Molmil](/molmil-images/mine/3tni) | structure of CDK9/cyclin T F241L | Descriptor: | Cyclin-T1, Cyclin-dependent kinase 9 | Authors: | Baumli, S, Hole, A.J, Endicott, J.A. | Deposit date: | 2011-09-01 | Release date: | 2012-02-15 | Last modified: | 2012-05-30 | Method: | X-RAY DIFFRACTION (3.234 Å) | Cite: | The CDK9 C-helix Exhibits Conformational Plasticity That May Explain the Selectivity of CAN508. Acs Chem.Biol., 7, 2012
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3TWE
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![BU of 3twe by Molmil](/molmil-images/mine/3twe) | Crystal Structure of the de novo designed peptide alpha4H | Descriptor: | ACETYL GROUP, TRIETHYLENE GLYCOL, alpha4H | Authors: | Buer, B.C, Meagher, J.L, Stuckey, J.A, Marsh, E.N.G. | Deposit date: | 2011-09-21 | Release date: | 2012-03-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Structural basis for the enhanced stability of highly fluorinated proteins. Proc.Natl.Acad.Sci.USA, 109, 2012
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3TWG
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![BU of 3twg by Molmil](/molmil-images/mine/3twg) | |
3TVW
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![BU of 3tvw by Molmil](/molmil-images/mine/3tvw) | Crystal Structure of the humanized carboxyltransferase domain of yeast Acetyl-coA caroxylase in complex with compound 4 | Descriptor: | Acetyl-CoA carboxylase, [4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazol-5-yl)phenyl]methanone | Authors: | Rajamohan, F, Marr, E, Reyes, A, Landro, J.A, Anderson, M.D, Corbett, J.W, Dirico, K.J, Harwood, J.H, Tu, M, Vajdos, F.F. | Deposit date: | 2011-09-20 | Release date: | 2011-10-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-guided Inhibitor Design for Human Acetyl-coenzyme A Carboxylase by Interspecies Active Site Conversion. J.Biol.Chem., 286, 2011
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3SXH
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![BU of 3sxh by Molmil](/molmil-images/mine/3sxh) | Crystal structure of Staphylococcal nuclease variant Delta+PHS I92AL103A at cryogenic temperature | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Caro, J.A, Clark, I, Schlessman, J.L, Heroux, A, Garcia-Moreno E, B. | Deposit date: | 2011-07-14 | Release date: | 2011-07-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of Staphylococcal nuclease variant Delta+PHS I92AL103A at cryogenic temperature To be Published
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