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PDB: 245 results

7RVT
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BU of 7rvt by Molmil
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:2024-11-06
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
7S6W
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BU of 7s6w by Molmil
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:2024-10-23
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
7S74
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BU of 7s74 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI38
Descriptor: 3C-like proteinase, N-(tert-butylcarbamoyl)-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
Authors:Yang, K.S, Sankaran, B, Liu, W.R.
Deposit date:2021-09-15
Release date:2022-07-27
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
5KWD
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BU of 5kwd by Molmil
Computationally Designed Symmetric Homotetramer
Descriptor: Ankyrin repeat-containing protein
Authors:Fallas, J.A, Sankaran, B, Zwart, P, Baker, D.
Deposit date:2016-07-17
Release date:2017-04-12
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Computational design of self-assembling cyclic protein homo-oligomers.
Nat Chem, 9, 2017
6BX8
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BU of 6bx8 by Molmil
Human Mesotrypsin (PRSS3) Complexed with Tissue Factor Pathway Inhibitor Variant (TFPI1-KD1-K15R-I17C-I34C)
Descriptor: SULFATE ION, Tissue factor pathway inhibitor, Trypsin-3
Authors:Coban, M, Sankaran, B, Cohen, I, Hockla, A, Papo, N, Radisky, E.S.
Deposit date:2017-12-18
Release date:2019-02-06
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Disulfide engineering of human Kunitz-type serine protease inhibitors enhances proteolytic stability and target affinity toward mesotrypsin.
J. Biol. Chem., 294, 2019
6C89
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BU of 6c89 by Molmil
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
6D0T
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BU of 6d0t by Molmil
De novo design of a fluorescence-activating beta barrel - BB1
Descriptor: BB1
Authors:Dou, J, Vorobieva, A.A, Sheffler, W, Doyle, L.A, Park, H, Bick, M.J, Mao, B, Foight, G.W, Lee, M, Carter, L, Sankaran, B, Ovchinnikov, S, Marcos, E, Huang, P, Vaughan, J.C, Stoddard, B.L, Baker, D.
Deposit date:2018-04-10
Release date:2018-09-19
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:De novo design of a fluorescence-activating beta-barrel.
Nature, 561, 2018
5JES
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BU of 5jes by Molmil
Human carbonic anhydrase II (V121T) complexed with benzo[d]thiazole-2-sulfonamide
Descriptor: 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-18
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.205 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JEG
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BU of 5jeg by Molmil
Human carbonic anhydrase II (V121I) complexed with benzo[d]thiazole-2-sulfonamide
Descriptor: 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-18
Release date:2017-01-11
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JEP
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BU of 5jep by Molmil
Human carbonic anhydrase II (T199S) complexed with benzo[d]thiazole-2-sulfonamide
Descriptor: 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M.
Deposit date:2016-04-18
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JD7
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BU of 5jd7 by Molmil
PKG I's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with PET-cGMP
Descriptor: 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one, cGMP-dependent protein kinase 1
Authors:Campbell, J.C, Sankaran, B, Kim, C.W.
Deposit date:2016-04-15
Release date:2017-08-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.749 Å)
Cite:Structural Basis of Analog Specificity in PKG I and II.
ACS Chem. Biol., 12, 2017
4PMA
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BU of 4pma by Molmil
Crystal structure of CTX-M-14 S70G:S237A:R276A beta-lactamase at 1.39 Angstroms resolution
Descriptor: Beta-lactamase CTX-M-14, SULFATE ION
Authors:Cardenas, A.M, Adamski, C.J, Brown, N.G, Horton, L.B, Sankaran, B, Palzkill, T.
Deposit date:2014-05-20
Release date:2014-12-31
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.399 Å)
Cite:Molecular Basis for the Catalytic Specificity of the CTX-M Extended-Spectrum beta-Lactamases.
Biochemistry, 54, 2015
4PM9
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BU of 4pm9 by Molmil
Crystal structure of CTX-M-14 S70G:S237A:R276A beta-lactamase in complex with cefotaxime at 1.45 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:Cardenas, A.M, Adamski, C.J, Sankaran, B, Brown, N.G, Horton, L.B, Palzkill, T.
Deposit date:2014-05-20
Release date:2014-12-31
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.454 Å)
Cite:Molecular Basis for the Catalytic Specificity of the CTX-M Extended-Spectrum beta-Lactamases.
Biochemistry, 54, 2015
3LT1
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BU of 3lt1 by Molmil
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
3LT0
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BU of 3lt0 by Molmil
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
4PM6
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BU of 4pm6 by Molmil
Crystal structure of CTX-M-14 S70G beta-lactamase at 1.56 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:2023-09-27
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Molecular Basis for the Catalytic Specificity of the CTX-M Extended-Spectrum beta-Lactamases.
Biochemistry, 54, 2015
5HAI
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BU of 5hai by Molmil
P99 beta-lactamase mutant - S64G
Descriptor: Beta-lactamase, PHOSPHATE ION
Authors:Stojanoski, V, Adamski, C.J, Hu, L, Mehta, S.C, Sankaran, B, Prasad, B.V.V, Palzkill, T.G.
Deposit date:2015-12-30
Release date:2016-09-07
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Removal of the Side Chain at the Active-Site Serine by a Glycine Substitution Increases the Stability of a Wide Range of Serine beta-Lactamases by Relieving Steric Strain.
Biochemistry, 55, 2016
4PM8
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BU of 4pm8 by Molmil
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
6CYN
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BU of 6cyn by Molmil
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
6CYK
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BU of 6cyk by Molmil
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
5HAR
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BU of 5har by Molmil
OXA-163 beta-lactamase - S70G mutant
Descriptor: ACETATE ION, Beta-lactamase, CHLORIDE ION
Authors:Stojanoski, V, Adamski, C.J, Hu, L, Mehta, S.C, Sankaran, B, Prasad, B.V.V, Palzkill, T.G.
Deposit date:2015-12-30
Release date:2016-09-07
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Removal of the Side Chain at the Active-Site Serine by a Glycine Substitution Increases the Stability of a Wide Range of Serine beta-Lactamases by Relieving Steric Strain.
Biochemistry, 55, 2016
4PM7
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BU of 4pm7 by Molmil
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
4PM5
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BU of 4pm5 by Molmil
Crystal structure of CTX-M-14 S70G beta-lactamase in complex with cefotaxime at 1.26 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, 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:2023-09-27
Method:X-RAY DIFFRACTION (1.261 Å)
Cite:Molecular Basis for the Catalytic Specificity of the CTX-M Extended-Spectrum beta-Lactamases.
Biochemistry, 54, 2015
3Q6L
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BU of 3q6l by Molmil
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
6CYQ
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Crystal structure of CTX-M-14 S70G/N106S 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, GLYCEROL
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 (1.698 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

227561

数据于2024-11-20公开中

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