6C89
 
 | | NDM-1 Beta-Lactamase Exhibits Differential Active Site Sequence Requirements for the Hydrolysis of Penicillin versus Carbapenem Antibiotics | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Palzkill, T, Sun, Z, Sankaran, B. | | Deposit date: | 2018-01-24 | | Release date: | 2018-12-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75006151 Å) | | Cite: | Differential active site requirements for NDM-1 beta-lactamase hydrolysis of carbapenem versus penicillin and cephalosporin antibiotics.
Nat Commun, 9, 2018
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6CY9
 | | SA11 Rotavirus NSP2 with disulfide bridge | | Descriptor: | MAGNESIUM ION, Non-structural protein 2 | | Authors: | Anish, R, Hu, L, Sankaran, B, Prasad, B.V.V. | | Deposit date: | 2018-04-05 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.615 Å) | | Cite: | Phosphorylation cascade regulates the formation and maturation of rotaviral replication factories.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6CYU
 | | Crystal structure of CTX-M-14 S70G/N106S/D240G beta-lactamase in complex with hydrolyzed cefotaxime | | Descriptor: | (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro -2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase | | Authors: | Patel, M.P, Hu, L, Sankaran, B, Brown, C, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2018-04-06 | | Release date: | 2018-10-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Synergistic effects of functionally distinct substitutions in beta-lactamase variants shed light on the evolution of bacterial drug resistance.
J. Biol. Chem., 293, 2018
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6CYN
 | | CTX-M-14 N106S/D240G mutant | | Descriptor: | Beta-lactamase | | Authors: | Patel, M.P, Hu, L, Sankaran, B, Brown, C, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2018-04-06 | | Release date: | 2018-10-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Synergistic effects of functionally distinct substitutions in beta-lactamase variants shed light on the evolution of bacterial drug resistance.
J. Biol. Chem., 293, 2018
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6CYK
 | | CTX-M-14 N106S mutant | | Descriptor: | ACETATE ION, Beta-lactamase | | Authors: | Patel, M.P, Hu, L, Sankaran, B, Brown, C, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2018-04-06 | | Release date: | 2018-10-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Synergistic effects of functionally distinct substitutions in beta-lactamase variants shed light on the evolution of bacterial drug resistance.
J. Biol. Chem., 293, 2018
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4JVA
 | | Crystal Structure of RIIbeta(108-402) bound to HE33, a N6 di-propyl substituted cAMP analog | | Descriptor: | (2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide, cAMP-dependent protein kinase type II-beta regulatory subunit | | Authors: | Brown, S.H.J, Cheng, C.Y, Saldanha, A.S, Wu, J, Cottam, H, Sankaran, B, Taylor, S.S. | | Deposit date: | 2013-03-25 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Implementing Fluorescence Anisotropy Screening and Crystallographic Analysis to Define PKA Isoform-Selective Activation by cAMP Analogs.
Acs Chem.Biol., 8, 2013
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4JV4
 | | Crystal Structure of RIalpha(91-379) bound to HE33, a N6 di-propyl substituted cAMP analog | | Descriptor: | (2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide, cAMP-dependent protein kinase type I-alpha regulatory subunit | | Authors: | Brown, S.H.J, Cheng, C.Y, Saldanha, A.S, Wu, J, Cottam, H, Sankaran, B, Taylor, S.S. | | Deposit date: | 2013-03-25 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.952 Å) | | Cite: | Implementing Fluorescence Anisotropy Screening and Crystallographic Analysis to Define PKA Isoform-Selective Activation by cAMP Analogs.
Acs Chem.Biol., 8, 2013
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5TWD
 | | CTX-M-14 P167S apoenzyme | | Descriptor: | Beta-lactamase | | Authors: | Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2016-11-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M beta-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation.
Biochemistry, 56, 2017
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8FBZ
 | | Crystal Structure of apo human Glutathione Synthetase Y270E | | Descriptor: | GLYCEROL, Glutathione synthetase, SULFATE ION | | Authors: | Stanford, S.M, Santelli, E, Sankaran, B, Murali, R, Bottini, N. | | Deposit date: | 2022-11-30 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Targeting prostate tumor low-molecular weight tyrosine phosphatase for oxidation-sensitizing therapy.
Sci Adv, 10, 2024
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5TW6
 | | CTX-M-14 P167S:E166A mutant with acylated ceftazidime molecule | | Descriptor: | 1,2-ETHANEDIOL, ACYLATED CEFTAZIDIME, Beta-lactamase | | Authors: | Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2016-11-11 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M beta-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation.
Biochemistry, 56, 2017
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5U53
 | | CTX-M-14 E166A with acylated ceftazidime molecule | | Descriptor: | ACYLATED CEFTAZIDIME, Beta-lactamase, NITRATE ION | | Authors: | Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2016-12-06 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M beta-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation.
Biochemistry, 56, 2017
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8DDB
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 4-(benzyloxy)-6-bromo-3-hydroxypicolinic acid | | Descriptor: | 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid, ACETATE ION, MANGANESE (II) ION, ... | | Authors: | Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M. | | Deposit date: | 2022-06-17 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8DJV
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 6-Bromo-3-hydroxy-N-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide | | Descriptor: | 6-bromo-3-hydroxy-N-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide, MANGANESE (II) ION, Polymerase acidic protein | | Authors: | Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M. | | Deposit date: | 2022-07-01 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8DDE
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 4-(benzyloxy)-6-bromo-2-(1H-tetrazol-5-yl) yridine-3-ol | | Descriptor: | (2M)-6-bromo-3-hydroxy-2-(1H-tetrazol-5-yl)pyridin-4(1H)-one, MANGANESE (II) ION, Polymerase acidic protein | | Authors: | Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M. | | Deposit date: | 2022-06-17 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8DHN
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 6-Bromo-3-hydroxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-4(1H)-one | | Descriptor: | (2P)-6-bromo-3-hydroxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-4(1H)-one, MANGANESE (II) ION, PA endonuclease | | Authors: | Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M. | | Deposit date: | 2022-06-27 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8DJY
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 6-Bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one | | Descriptor: | (2M)-6-bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one, MANGANESE (II) ION, Polymerase acidic protein | | Authors: | Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M. | | Deposit date: | 2022-07-01 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8DAL
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 4-(benzyloxy)-6-bromo-3-hydroxypicolinonitrile | | Descriptor: | 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carbonitrile, MANGANESE (II) ION, Polymerase acidic protein | | Authors: | Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M. | | Deposit date: | 2022-06-13 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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5TVY
 | | Computationally Designed Fentanyl Binder - Fen49 | | Descriptor: | 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, Endo-1,4-beta-xylanase A | | Authors: | Bick, M.J, Greisen, P.J, Morey, K.J, Antunes, M.S, La, D, Sankaran, B, Reymond, L, Johnsson, K, Medford, J.I, Baker, D. | | Deposit date: | 2016-11-10 | | Release date: | 2017-10-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Computational design of environmental sensors for the potent opioid fentanyl.
Elife, 6, 2017
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8G0W
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5TVV
 | | Computationally Designed Fentanyl Binder - Fen49* Apo | | Descriptor: | Endo-1,4-beta-xylanase A, POTASSIUM ION | | Authors: | Bick, M.J, Greisen, P.J, Morey, K.J, Antunes, A.S, La, D, Sankaran, B, Reymond, L, Johnsson, K, Medford, J.I, Baker, D. | | Deposit date: | 2016-11-10 | | Release date: | 2017-10-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Computational design of environmental sensors for the potent opioid fentanyl.
Elife, 6, 2017
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5VTH
 | | CTX-M-14 P167S:E166A mutant | | Descriptor: | Beta-lactamase | | Authors: | Hu, L, Patel, M, Sankaran, B, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2017-05-17 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M beta-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation.
Biochemistry, 56, 2017
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5V0F
 | | Crystal structure of C-As lyase with mutation K105A and substrate Roxarsone | | Descriptor: | 4-arsanyl-2-nitrophenol, CHLORIDE ION, FE (III) ION, ... | | Authors: | Venkadesh, S, Yoshinaga, M, Sankaran, B, Kandavelu, P, Rosen, B.P. | | Deposit date: | 2017-02-28 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Crystal structure of C-As lyase with mutation K105A and substrate Roxarsone.
To Be Published
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5TZO
 | | Computationally Designed Fentanyl Binder - Fen49*-Complex | | Descriptor: | CHLORIDE ION, Endo-1,4-beta-xylanase A, N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide, ... | | Authors: | Bick, M.J, Greisen, P.J, Morey, K.J, Antunes, M.S, La, D, Sankaran, B, Reymond, L, Johnsson, K, Medford, J.I, Baker, D. | | Deposit date: | 2016-11-22 | | Release date: | 2017-10-04 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Computational design of environmental sensors for the potent opioid fentanyl.
Elife, 6, 2017
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8ERW
 | | Precisely patterned nanofibers made from extendable protein multiplexes | | Descriptor: | C2HR4_8r | | Authors: | Bick, M.J, Parmeggiani, F, Bethel, N.P, Sankaran, B, Baker, D. | | Deposit date: | 2022-10-12 | | Release date: | 2023-08-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Precisely patterned nanofibres made from extendable protein multiplexes.
Nat.Chem., 15, 2023
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5TWE
 | | CTX-M-14 P167S:S70G mutant enzyme crystallized with ceftazidime | | Descriptor: | ACYLATED CEFTAZIDIME, Beta-lactamase | | Authors: | Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2016-11-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M beta-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation.
Biochemistry, 56, 2017
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