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PDB: 245 results

7RW1
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BU of 7rw1 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI28
Descriptor: 3C-like proteinase, N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Authors:Yang, K, Sankaran, B, Liu, W.
Deposit date:2021-08-19
Release date:2022-07-20
Last modified:2024-10-16
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
7RVP
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BU of 7rvp by Molmil
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:2024-10-09
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
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: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
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
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
6VTX
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BU of 6vtx by Molmil
Crystal structure of human KLF4 zinc finger DNA binding domain in complex with NANOG DNA
Descriptor: DNA (5'-D(*AP*GP*GP*GP*GP*GP*TP*GP*TP*GP*CP*C)-3'), DNA (5'-D(*GP*GP*CP*AP*CP*AP*CP*CP*CP*CP*CP*T)-3'), Krueppel-like factor 4, ...
Authors:Sharma, R, Sharma, S, Choi, K.J, Ferreon, A.C.M, Ferreon, J.C, Sankaran, B, MacKenzie, K.R, Kim, C.
Deposit date:2020-02-13
Release date:2021-09-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Liquid condensation of reprogramming factor KLF4 with DNA provides a mechanism for chromatin organization.
Nat Commun, 12, 2021
5JE7
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BU of 5je7 by Molmil
Human carbonic anhydrase II (F131Y) 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:2016-04-17
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5JG5
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BU of 5jg5 by Molmil
Human carbonic anhydrase II (V121T/F131Y) 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:2016-04-19
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
5JGT
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BU of 5jgt by Molmil
Human carbonic anhydrase II (F131Y/L198A) complexed with 1,3-thiazole-2-sulfonamide
Descriptor: 1,3-thiazole-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:2016-04-20
Release date:2017-01-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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
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
5JAX
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BU of 5jax by Molmil
PKG I's Carboyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with 8-Br-cGMP
Descriptor: 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one, CALCIUM ION, SODIUM ION, ...
Authors:Campbell, J.C, Sankaran, B, Kim, C.W.
Deposit date:2016-04-12
Release date:2017-04-19
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.486 Å)
Cite:Structural Basis of Analog Specificity in PKG I and II.
ACS Chem. Biol., 12, 2017
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
6XNS
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BU of 6xns by Molmil
C3_crown-05
Descriptor: C3_crown-05
Authors:Bick, M.J, Hsia, Y, Sankaran, B, Baker, D.
Deposit date:2020-07-04
Release date:2020-12-23
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3.19 Å)
Cite:Design of multi-scale protein complexes by hierarchical building block fusion.
Nat Commun, 12, 2021
5U35
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BU of 5u35 by Molmil
Crystal structure of a de novo designed protein with curved beta-sheet
Descriptor: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-METHOXYETHANOL, CHLORIDE ION, ...
Authors:Oberdorfer, G, Marcos, E, Basanta, B, Chidyausiku, T.M, Sankaran, B, Zwart, P.H, Baker, D.
Deposit date:2016-12-01
Release date:2017-01-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Principles for designing proteins with cavities formed by curved beta sheets.
Science, 355, 2017
4JVA
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BU of 4jva by Molmil
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
5K4P
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BU of 5k4p by Molmil
Catalytic Domain of MCR-1 phosphoethanolamine transferase
Descriptor: Probable phosphatidylethanolamine transferase Mcr-1, ZINC ION, sorbitol
Authors:Stojanoski, V, Palzkill, T, Prasad, B.V.V, Sankaran, B.
Deposit date:2016-05-21
Release date:2016-08-31
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.318 Å)
Cite:Structure of the catalytic domain of the colistin resistance enzyme MCR-1.
Bmc Biol., 14, 2016
6CYQ
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BU of 6cyq by Molmil
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
5L0N
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BU of 5l0n by Molmil
PKG I's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with RP-cGMP
Descriptor: 1,2-ETHANEDIOL, 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one, CALCIUM ION, ...
Authors:Campbell, J.C, Sankaran, B, Kim, C.W.
Deposit date:2016-07-27
Release date:2017-08-02
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.285 Å)
Cite:Structure of PKG I CNB-B bound to RP-cGMP
To Be Published
5L33
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BU of 5l33 by Molmil
Crystal structure of a de novo designed protein with curved beta-sheet
Descriptor: denovo NTF2
Authors:Oberdorfer, G, Marcos, E, Basanta, B, Chidyausiku, T.M, Sankaran, B, Baker, D.
Deposit date:2016-08-03
Release date:2017-01-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Principles for designing proteins with cavities formed by curved beta sheets.
Science, 355, 2017
4JV4
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BU of 4jv4 by Molmil
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
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
4P12
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BU of 4p12 by Molmil
Native Structure of the P domain from a GI.7 Norovirus variant.
Descriptor: Major capsid protein
Authors:Shanker, S, Czako, R, Sankaran, B, Atmar, R, Estes, M, Prasad, B.V.V.
Deposit date:2014-02-24
Release date:2014-04-02
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6011 Å)
Cite:Structural analysis of determinants of histo-blood group antigen binding specificity in genogroup I noroviruses.
J.Virol., 88, 2014
4P25
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BU of 4p25 by Molmil
Structure of the P domain from a GI.7 Norovirus variant in complex with LeY HBGA.
Descriptor: Major capsid protein, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Shanker, S, Czako, R, Sankaran, B, Atmar, R, Estes, M, Prasad, B.V.V.
Deposit date:2014-03-01
Release date:2014-04-02
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.4991 Å)
Cite:Structural analysis of determinants of histo-blood group antigen binding specificity in genogroup I noroviruses.
J.Virol., 88, 2014

226707

数据于2024-10-30公开中

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