7L9A
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![BU of 7l9a by Molmil](/molmil-images/mine/7l9a) | Crystal structure of BRDT bromodomain 2 in complex with CDD-1102 | Descriptor: | BETA-MERCAPTOETHANOL, Bromodomain testis-specific protein, N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide | Authors: | Sharma, R, Kaur, G, Yu, Z, Ku, A.F, Anglin, J.L, Ucisik, M.N, Faver, J.C, Sankaran, B, Kim, C, Matzuk, M.M. | Deposit date: | 2021-01-03 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Discovery and characterization of bromodomain 2-specific inhibitors of BRDT. Proc.Natl.Acad.Sci.USA, 118, 2021
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6C0U
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![BU of 6c0u by Molmil](/molmil-images/mine/6c0u) | Crystal structure of cAMP-dependent protein kinase Calpha subunit bound with N46 | Descriptor: | DIMETHYL SULFOXIDE, N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide, PHOSPHATE ION, ... | Authors: | Qin, L, Sankaran, B, Kim, C. | Deposit date: | 2018-01-02 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural basis for selective inhibition of human PKG I alpha by the balanol-like compound N46. J. Biol. Chem., 293, 2018
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6C0T
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![BU of 6c0t by Molmil](/molmil-images/mine/6c0t) | Crystal structure of cGMP-dependent protein kinase Ialpha (PKG Ialpha) catalytic domain bound with N46 | Descriptor: | DIMETHYL SULFOXIDE, N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide, TRIETHYLENE GLYCOL, ... | Authors: | Qin, L, Sankaran, B, Kim, C. | Deposit date: | 2018-01-02 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural basis for selective inhibition of human PKG I alpha by the balanol-like compound N46. J. Biol. Chem., 293, 2018
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4PM8
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![BU of 4pm8 by Molmil](/molmil-images/mine/4pm8) | Crystal structure of CTX-M-14 S70G:S237A beta-lactamase at 1.17 Angstroms resolution | Descriptor: | Beta-lactamase CTX-M-14, SULFATE ION | Authors: | Adamski, C.J, Cardenas, A.M, Sankaran, B, Palzkill, T. | Deposit date: | 2014-05-20 | Release date: | 2014-12-31 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.169 Å) | Cite: | Molecular Basis for the Catalytic Specificity of the CTX-M Extended-Spectrum beta-Lactamases. Biochemistry, 54, 2015
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6CWV
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![BU of 6cwv by Molmil](/molmil-images/mine/6cwv) | Protein Tyrosine Phosphatase 1B A122S mutant | Descriptor: | MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Hjortness, M, Zwart, P, Sankaran, B, Fox, J.M. | Deposit date: | 2018-03-31 | Release date: | 2018-10-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.98002291 Å) | Cite: | Evolutionarily Conserved Allosteric Communication in Protein Tyrosine Phosphatases. Biochemistry, 57, 2018
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4PM7
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![BU of 4pm7 by Molmil](/molmil-images/mine/4pm7) | Crystal structure of CTX-M-14 S70G:S237A in complex with cefotaxime at 1.29 Angstroms resolution | Descriptor: | (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid, Beta-lactamase CTX-M-14 | Authors: | Adamski, C.J, Cardenas, A.M, Sankaran, B, Palzkill, T. | Deposit date: | 2014-05-20 | Release date: | 2014-12-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Molecular Basis for the Catalytic Specificity of the CTX-M Extended-Spectrum beta-Lactamases. Biochemistry, 54, 2015
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4RVA
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![BU of 4rva by Molmil](/molmil-images/mine/4rva) | A triple mutant in the omega-loop of TEM-1 beta-lactamase changes the substrate profile via a large conformational change and an altered general base for deacylation | Descriptor: | BICARBONATE ION, Beta-lactamase TEM | Authors: | Stojanoski, V, Chow, D.-C, Hu, L, Sankaran, B, Gilbert, H, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2014-11-25 | Release date: | 2015-03-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.4397 Å) | Cite: | A Triple Mutant in the Omega-loop of TEM-1 beta-Lactamase Changes the Substrate Profile via a Large Conformational Change and an Altered General Base for Catalysis. J.Biol.Chem., 290, 2015
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4RX3
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![BU of 4rx3 by Molmil](/molmil-images/mine/4rx3) | A triple mutant in the omega-loop of TEM-1 beta-lactamase changes the substrate profile via a large conformational change and an altered general base for catalysis | Descriptor: | Beta-lactamase TEM, CITRATE ANION | Authors: | Stojanoski, V, Chow, D, Hu, L, Sankaran, B, Gilbert, H, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2014-12-08 | Release date: | 2015-03-04 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | A Triple Mutant in the Omega-loop of TEM-1 beta-Lactamase Changes the Substrate Profile via a Large Conformational Change and an Altered General Base for Catalysis. J.Biol.Chem., 290, 2015
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5HCW
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![BU of 5hcw by Molmil](/molmil-images/mine/5hcw) | |
7RVO
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![BU of 7rvo by Molmil](/molmil-images/mine/7rvo) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI13 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RW1
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7RVT
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![BU of 7rvt by Molmil](/molmil-images/mine/7rvt) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI20 | Descriptor: | 3C-like proteinase, N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7RVP
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![BU of 7rvp by Molmil](/molmil-images/mine/7rvp) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI14 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7S6W
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![BU of 7s6w by Molmil](/molmil-images/mine/7s6w) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI29 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-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: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.29 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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7S74
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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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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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7LK8
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![BU of 7lk8 by Molmil](/molmil-images/mine/7lk8) | Crystal structure of KPC-2 T215P mutant | Descriptor: | Beta-lactamase, SODIUM ION | Authors: | Furey, I, Palzkill, T, Sankaran, B, Hu, L, Prasad, B.V.V. | Deposit date: | 2021-02-01 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Local interactions with the Glu166 base and the conformation of an active site loop play key roles in carbapenem hydrolysis by the KPC-2 beta-lactamase. J.Biol.Chem., 296, 2021
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7LLB
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![BU of 7llb by Molmil](/molmil-images/mine/7llb) | Crystal structure of KPC-2 S70G/T215P mutant with hydrolyzed meropenem | Descriptor: | (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC | Authors: | Furey, I, Palzkill, T, Sankaran, B, Hu, L, Prasad, B.V.V. | Deposit date: | 2021-02-03 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Local interactions with the Glu166 base and the conformation of an active site loop play key roles in carbapenem hydrolysis by the KPC-2 beta-lactamase. J.Biol.Chem., 296, 2021
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7LLH
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![BU of 7llh by Molmil](/molmil-images/mine/7llh) | KPC-2 F72Y mutant with acylated 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, Carbapenem-hydrolyzing beta-lactamase KPC | Authors: | Furey, I, Palzkill, T, Sankaran, B, Hu, L, Prasad, B.V.V. | Deposit date: | 2021-02-03 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Local interactions with the Glu166 base and the conformation of an active site loop play key roles in carbapenem hydrolysis by the KPC-2 beta-lactamase. J.Biol.Chem., 296, 2021
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7LJK
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![BU of 7ljk by Molmil](/molmil-images/mine/7ljk) | Crystal structure of the deacylation deficient KPC-2 F72Y mutant | Descriptor: | Beta-lactamase | Authors: | Furey, I, Palzkill, T, Sankaran, B, Hu, L, Prasad, B.V.V. | Deposit date: | 2021-01-29 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Local interactions with the Glu166 base and the conformation of an active site loop play key roles in carbapenem hydrolysis by the KPC-2 beta-lactamase. J.Biol.Chem., 296, 2021
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7LNL
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![BU of 7lnl by Molmil](/molmil-images/mine/7lnl) | Crystal structure of KPC-2 S70G/T215P mutant with hydrolyzed imipenem | Descriptor: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC | Authors: | Furey, I, Palzkill, T, Sankaran, B, Hu, L, Prasad, B.V.V. | Deposit date: | 2021-02-07 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Local interactions with the Glu166 base and the conformation of an active site loop play key roles in carbapenem hydrolysis by the KPC-2 beta-lactamase. J.Biol.Chem., 296, 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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5JX7
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![BU of 5jx7 by Molmil](/molmil-images/mine/5jx7) | Cysteine mutant (C224A) structure of As (III) S-adenosyl methyltransferase | Descriptor: | Arsenic methyltransferase, CALCIUM ION | Authors: | Packianathan, C, Marapakala, K, Ajees, A.A, Kandavelu, P, Sankaran, B, Rosen, B.P. | Deposit date: | 2016-05-12 | Release date: | 2017-05-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Cysteine mutant (C224A) structure of As (III) S-adenosyl methyltransferase To be Published
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7RVU
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![BU of 7rvu by Molmil](/molmil-images/mine/7rvu) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI21 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | Authors: | Yang, K, Sankaran, B, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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