7S75
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![BU of 7s75 by Molmil](/molmil-images/mine/7s75) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI42 | Descriptor: | (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(3-methylbutanoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7S6X
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![BU of 7s6x by Molmil](/molmil-images/mine/7s6x) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI30 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7S72
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![BU of 7s72 by Molmil](/molmil-images/mine/7s72) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI36 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7K2W
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![BU of 7k2w by Molmil](/molmil-images/mine/7k2w) | Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase in complex with hydrolyzed cefotaxime | Descriptor: | Beta-lactamase, CEFOTAXIME, C3' cleaved, ... | Authors: | Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V. | Deposit date: | 2020-09-09 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency. J.Biol.Chem., 295, 2020
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7K2Y
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![BU of 7k2y by Molmil](/molmil-images/mine/7k2y) | Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase in complex with hydrolyzed ampicillin | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase | Authors: | Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V. | Deposit date: | 2020-09-09 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency. J.Biol.Chem., 295, 2020
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7KHY
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![BU of 7khy by Molmil](/molmil-images/mine/7khy) | Crystal structure of OXA-163 K73A in complex with meropenem | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-lactamase, ... | Authors: | Palzkill, T, Hu, L, Sankaran, B, Prasad, B.V.V. | Deposit date: | 2020-10-22 | Release date: | 2021-02-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Mechanistic Basis of OXA-48-like beta-Lactamases' Hydrolysis of Carbapenems. Acs Infect Dis., 7, 2021
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7KH9
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![BU of 7kh9 by Molmil](/molmil-images/mine/7kh9) | Crystal structure of OXA-48 K73A in complex with imipenem | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, Beta-lactamase, CHLORIDE ION | Authors: | Palzkill, T, Hu, L, Sankaran, B, Prasad, B.V.V. | Deposit date: | 2020-10-20 | Release date: | 2021-02-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Mechanistic Basis of OXA-48-like beta-Lactamases' Hydrolysis of Carbapenems. Acs Infect Dis., 7, 2021
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7KHZ
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![BU of 7khz by Molmil](/molmil-images/mine/7khz) | Crystal structure of OXA-163 K73A in complex with imipenem | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, Beta-lactamase, CHLORIDE ION, ... | Authors: | Palzkill, T, Hu, L, Sankaran, B, Prasad, B.V.V. | Deposit date: | 2020-10-22 | Release date: | 2021-02-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Mechanistic Basis of OXA-48-like beta-Lactamases' Hydrolysis of Carbapenems. Acs Infect Dis., 7, 2021
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7KHQ
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![BU of 7khq by Molmil](/molmil-images/mine/7khq) | Crystal structure of OXA-48 K73A in complex with meropenem | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, CHLORIDE ION, ... | Authors: | Palzkill, T, Hu, L, Sankaran, B, Prasad, B.V.V. | Deposit date: | 2020-10-21 | Release date: | 2021-02-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mechanistic Basis of OXA-48-like beta-Lactamases' Hydrolysis of Carbapenems. Acs Infect Dis., 7, 2021
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7K2X
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![BU of 7k2x by Molmil](/molmil-images/mine/7k2x) | Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase | Descriptor: | Beta-lactamase, GLYCEROL | Authors: | Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V. | Deposit date: | 2020-09-09 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency. J.Biol.Chem., 295, 2020
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3LT0
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![BU of 3lt0 by Molmil](/molmil-images/mine/3lt0) | Enoyl-ACP Reductase from Plasmodium falciparum (PfENR) in complex with triclosan variant T1 | Descriptor: | 4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde, Enoyl-ACP reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Maity, K, Bhargav, S.P, Sankaran, B, Surolia, N, Surolia, A, Suguna, K. | Deposit date: | 2010-02-14 | Release date: | 2010-06-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | X-ray crystallographic analysis of the complexes of enoyl acyl carrier protein reductase of Plasmodium falciparum with triclosan variants to elucidate the importance of different functional groups in enzyme inhibition Iubmb Life, 62, 2010
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3LT1
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![BU of 3lt1 by Molmil](/molmil-images/mine/3lt1) | Enoyl-ACP Reductase from Plasmodium falciparum (PfENR) in complex with triclosan variant T2 | Descriptor: | 5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol, Enoyl-ACP reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Maity, K, Bhargav, S.P, Sankaran, B, Surolia, N, Surolia, A, Suguna, K. | Deposit date: | 2010-02-14 | Release date: | 2010-06-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | X-ray crystallographic analysis of the complexes of enoyl acyl carrier protein reductase of Plasmodium falciparum with triclosan variants to elucidate the importance of different functional groups in enzyme inhibition Iubmb Life, 62, 2010
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3NMD
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![BU of 3nmd by Molmil](/molmil-images/mine/3nmd) | Crystal structure of the leucine zipper domain of cGMP dependent protein kinase I beta | Descriptor: | GLYCEROL, HEXANE-1,6-DIOL, cGMP Dependent PRotein Kinase | Authors: | Kim, C, Casteel, D.E, Smith-Nguyen, E.V, Sankaran, B, Berkeley Structural Genomics Center (BSGC) | Deposit date: | 2010-06-22 | Release date: | 2010-09-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.272 Å) | Cite: | A crystal structure of the cyclic GMP-dependent protein kinase I{beta} dimerization/docking domain reveals molecular details of isoform-specific anchoring. J.Biol.Chem., 285, 2010
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3OF1
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![BU of 3of1 by Molmil](/molmil-images/mine/3of1) | Crystal Structure of Bcy1, the Yeast Regulatory Subunit of PKA | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, cAMP-dependent protein kinase regulatory subunit | Authors: | Rinaldi, J, Wu, J, Yang, J, Ralston, C.Y, Sankaran, B, Moreno, S, Taylor, S.S. | Deposit date: | 2010-08-13 | Release date: | 2010-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Structure of Yeast Regulatory Subunit: A Glimpse into the Evolution of PKA Signaling. Structure, 18, 2010
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3Q6L
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![BU of 3q6l by Molmil](/molmil-images/mine/3q6l) | Crystal Structure of Human Adipocyte Fatty Acid Binding Protein (FABP4) at 1.4 Ang. Resolution | Descriptor: | Fatty acid-binding protein, adipocyte | Authors: | Prasad, G.S, Carney, D, Small, V, Sankaran, B, Zwart, P.H. | Deposit date: | 2011-01-02 | Release date: | 2011-01-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal Structure of Human Adipocyte Fatty Acid Binding Protein (FABP4) at 1.4 Ang. Resolution To be Published
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3QHY
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![BU of 3qhy by Molmil](/molmil-images/mine/3qhy) | Structural, thermodynamic and kinetic analysis of the picomolar binding affinity interaction of the beta-lactamase inhibitor protein-II (BLIP-II) with class A beta-lactamases | Descriptor: | Beta-lactamase, Beta-lactamase inhibitory protein II | Authors: | Brown, N.G, Chow, D.C, Sankaran, B, Zwart, P, Prasad, B.V.V, Palzkill, T, Berkeley Structural Genomics Center (BSGC) | Deposit date: | 2011-01-26 | Release date: | 2011-07-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Analysis of the binding forces driving the tight interactions between beta-lactamase inhibitory protein-II (BLIP-II) and class A beta-lactamases. J.Biol.Chem., 286, 2011
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3SEJ
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![BU of 3sej by Molmil](/molmil-images/mine/3sej) | Structural characterization of a GII.4 2004 norovirus variant (TCH05) bound to Secretor Lewis HBGA (LeB) | Descriptor: | Capsid, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Shanker, S, Choi, J.-M, Sankaran, B, Atmar, R.L, Estes, M.K, Prasad, B.V.V. | Deposit date: | 2011-06-10 | Release date: | 2011-07-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.041 Å) | Cite: | Structural Analysis of Histo-Blood Group Antigen Binding Specificity in a Norovirus GII.4 Epidemic Variant: Implications for Epochal Evolution. J.Virol., 85, 2011
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3SLD
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![BU of 3sld by Molmil](/molmil-images/mine/3sld) | Structural characterization of a GII.4 2004 norovirus variant (TCH05) bound to A trisaccharide | Descriptor: | Capsid, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose | Authors: | Shanker, S, Choi, J.-M, Sankaran, B, Atmar, R.L, Estes, M.K, Prasad, B.V.V. | Deposit date: | 2011-06-24 | Release date: | 2011-07-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.679 Å) | Cite: | Structural Analysis of Histo-Blood Group Antigen Binding Specificity in a Norovirus GII.4 Epidemic Variant: Implications for Epochal Evolution. J.Virol., 85, 2011
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3SI9
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![BU of 3si9 by Molmil](/molmil-images/mine/3si9) | Crystal structure of Dihydrodipicolinate Synthase from Bartonella Henselae | Descriptor: | 1,2-ETHANEDIOL, Dihydrodipicolinate synthase | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID), Staker, B.L, Abendroth, J, Sankaran, B. | Deposit date: | 2011-06-17 | Release date: | 2011-06-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Cloning, expression, purification, crystallization and X-ray diffraction analysis of dihydrodipicolinate synthase from the human pathogenic bacterium Bartonella henselae strain Houston-1 at 2.1 angstrom resolution. Acta Crystallogr F Struct Biol Commun, 72, 2016
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3SKB
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![BU of 3skb by Molmil](/molmil-images/mine/3skb) | Structural characterization of a GII.4 2004 norovirus variant (TCH05) | Descriptor: | Capsid | Authors: | Shanker, S, Choi, J.-M, Sankaran, B, Atmar, R.L, Estes, M.K, Prasad, B.V.V. | Deposit date: | 2011-06-22 | Release date: | 2011-07-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Structural Analysis of Histo-Blood Group Antigen Binding Specificity in a Norovirus GII.4 Epidemic Variant: Implications for Epochal Evolution. J.Virol., 85, 2011
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3SLN
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![BU of 3sln by Molmil](/molmil-images/mine/3sln) | Structural characterization of a GII.4 2004 norovirus variant (TCH05) bound to H pentasaccharide | Descriptor: | Capsid, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Shanker, S, Choi, J.-M, Sankaran, B, Atmar, R.L, Estes, M.K, Prasad, B.V.V. | Deposit date: | 2011-06-24 | Release date: | 2011-07-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.841 Å) | Cite: | Structural Analysis of Histo-Blood Group Antigen Binding Specificity in a Norovirus GII.4 Epidemic Variant: Implications for Epochal Evolution. J.Virol., 85, 2011
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3SJP
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![BU of 3sjp by Molmil](/molmil-images/mine/3sjp) | Structural characterization of a GII.4 2004 norovirus variant (TCH05) | Descriptor: | Capsid, ZINC ION | Authors: | Shanker, S, Choi, J.-M, Sankaran, B, Atmar, R.L, Estes, M.K, Prasad, B.V.V. | Deposit date: | 2011-06-21 | Release date: | 2011-07-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.004 Å) | Cite: | Structural Analysis of Histo-Blood Group Antigen Binding Specificity in a Norovirus GII.4 Epidemic Variant: Implications for Epochal Evolution. J.Virol., 85, 2011
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3QI0
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![BU of 3qi0 by Molmil](/molmil-images/mine/3qi0) | Structural, thermodynamic and kinetic analysis of the picomolar binding affinity interaction of the beta-lactamase inhibitor protein-II (BLIP-II) with class A beta-lactamases | Descriptor: | Beta-lactamase inhibitory protein II, SULFATE ION | Authors: | Brown, N.G, Chow, D.C, Sankaran, B, Zwart, P, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2011-01-26 | Release date: | 2011-07-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Analysis of the binding forces driving the tight interactions between beta-lactamase inhibitory protein-II (BLIP-II) and class A beta-lactamases. J.Biol.Chem., 286, 2011
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3TMH
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![BU of 3tmh by Molmil](/molmil-images/mine/3tmh) | Crystal structure of dual-specific A-kinase anchoring protein 2 in complex with cAMP-dependent protein kinase A type II alpha and PDZK1 | Descriptor: | A-kinase anchor protein 10, mitochondrial, Na(+)/H(+) exchange regulatory cofactor NHE-RF3, ... | Authors: | Sarma, G.N, Phan, R.H, Sankaran, B, Taylor, S.S. | Deposit date: | 2011-08-31 | Release date: | 2012-09-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Differential mode of D-AKAP2 to PKA isoforms: Insights from D-AKAP2 PKA RII PDZK1 ternary complex structure To be Published
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8F28
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![BU of 8f28 by Molmil](/molmil-images/mine/8f28) | Lysozyme Structures from Single-Entity Crystallization Method NanoAC | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | Authors: | Yang, R, Sankaran, B, Ogbonna, E, Wang, G. | Deposit date: | 2022-11-07 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | A Single-Entity Method for Actively Controlled Nucleation and High-Quality Protein Crystal Synthesis. Anal.Chem., 95, 2023
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