7XU1
 
 | | Structure of SARS-CoV-2 Spike Protein with Engineered x3 Disulfide (x3(D427C, V987C) and single Arg S1/S2 cleavage site), Locked-122 Conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, ... | | Authors: | Qu, K, Chen, Q, Ciazynska, K.A, Liu, B, Zhang, X, Wang, J, He, Y, Guan, J, He, J, Liu, T, Zhang, X, Carter, A.P, Xiong, X, Briggs, J.A.G. | | Deposit date: | 2022-05-18 | | Release date: | 2022-07-20 | | Last modified: | 2022-08-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Engineered disulfide reveals structural dynamics of locked SARS-CoV-2 spike.
Plos Pathog., 18, 2022
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7XU4
 | | Structure of SARS-CoV-2 D614G Spike Protein with Engineered x3 Disulfide (x3(D427C, V987C) and single Arg S1/S2 cleavage site), Locked-2 Conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, ... | | Authors: | Qu, K, Chen, Q, Ciazynska, K.A, Liu, B, Zhang, X, Wang, J, He, Y, Guan, J, He, J, Liu, T, Zhang, X, Carter, A.P, Xiong, X, Briggs, J.A.G. | | Deposit date: | 2022-05-18 | | Release date: | 2022-07-20 | | Last modified: | 2022-08-17 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Engineered disulfide reveals structural dynamics of locked SARS-CoV-2 spike.
Plos Pathog., 18, 2022
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7XU5
 | | Structure of SARS-CoV-2 D614G Spike Protein with Engineered x3 Disulfide (x3(D427C, V987C) and single Arg S1/S2 cleavage site), Closed Conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, ... | | Authors: | Qu, K, Chen, Q, Ciazynska, K.A, Liu, B, Zhang, X, Wang, J, He, Y, Guan, J, He, J, Liu, T, Zhang, X, Carter, A.P, Xiong, X, Briggs, J.A.G. | | Deposit date: | 2022-05-18 | | Release date: | 2022-07-20 | | Last modified: | 2022-08-17 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Engineered disulfide reveals structural dynamics of locked SARS-CoV-2 spike.
Plos Pathog., 18, 2022
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7XU3
 | | Structure of SARS-CoV-2 Spike Protein with Engineered x3 Disulfide (x3(D427C, V987C) and single Arg S1/S2 cleavage site), Closed Conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, ... | | Authors: | Qu, K, Chen, Q, Ciazynska, K.A, Liu, B, Zhang, X, Wang, J, He, Y, Guan, J, He, J, Liu, T, Zhang, X, Carter, A.P, Xiong, X, Briggs, J.A.G. | | Deposit date: | 2022-05-18 | | Release date: | 2022-07-20 | | Last modified: | 2022-08-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Engineered disulfide reveals structural dynamics of locked SARS-CoV-2 spike.
Plos Pathog., 18, 2022
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7XU6
 | | Structure of SARS-CoV-2 Spike Protein with Engineered x3 Disulfide (x3(D427C, V987C) and single Arg S1/S2 cleavage site), incubated in Low pH after 40-Day Storage in PBS, Locked-2 Conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, ... | | Authors: | Qu, K, Chen, Q, Ciazynska, K.A, Liu, B, Zhang, X, Wang, J, He, Y, Guan, J, He, J, Liu, T, Zhang, X, Carter, A.P, Xiong, X, Briggs, J.A.G. | | Deposit date: | 2022-05-18 | | Release date: | 2022-07-20 | | Last modified: | 2022-08-17 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Engineered disulfide reveals structural dynamics of locked SARS-CoV-2 spike.
Plos Pathog., 18, 2022
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7VRG
 | | Crystal structure of chitinase-h from O. furnacalis in complex with Lynamicin B | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitinase, ... | | Authors: | Lu, Q, Liu, T, Zhou, Y, Yang, Q. | | Deposit date: | 2021-10-22 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Lynamicin B is a Potential Pesticide by Acting as a Lepidoptera-Exclusive Chitinase Inhibitor.
J.Agric.Food Chem., 69, 2021
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7DMN
 | | Crystal structure of two pericyclases catalyzing [4+2] cycloaddition | | Descriptor: | Diels-Alderase fsa2, GLYCEROL | | Authors: | Chi, C.B, Wang, Z.D, Liu, T, Zhang, Z.Y, Ma, M. | | Deposit date: | 2020-12-04 | | Release date: | 2021-10-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of Fsa2 and Phm7 Catalyzing [4 + 2] Cycloaddition Reactions with Reverse Stereoselectivities in Equisetin and Phomasetin Biosynthesis.
Acs Omega, 6, 2021
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7EBQ
 | | The structural analysis of A.Muciniphila sulfatase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Sulfatase | | Authors: | Bao, R, Li, C.C, Tang, X.Y, Zhu, Y.B, Song, Y.J, Zhao, N.L, Huang, Q, Mou, X.Y, Luo, G.H, Liu, T.G. | | Deposit date: | 2021-03-10 | | Release date: | 2022-03-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural analysis of the sulfatase AmAS from Akkermansia muciniphila.
Acta Crystallogr D Struct Biol, 77, 2021
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7EBP
 | | The structural analysis of A.Muciniphila sulfatase | | Descriptor: | CALCIUM ION, GLYCEROL, Sulfatase | | Authors: | Bao, R, Li, C.C, Tang, X.Y, Zhu, Y.B, Song, Y.J, Zhao, N.L, Huang, Q, Mou, X.Y, Luo, G.H, Liu, T.G. | | Deposit date: | 2021-03-10 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.80000055 Å) | | Cite: | Structural analysis of the sulfatase AmAS from Akkermansia muciniphila.
Acta Crystallogr D Struct Biol, 77, 2021
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7EZT
 | | The structure and functional mechanism of nucleotide regulated acetylhexosaminidase Am2136 from Akkermansia muciniphila | | Descriptor: | Beta-N-acetylhexosaminidase, MAGNESIUM ION | | Authors: | Bao, R, Li, C.C, Tang, X.Y, Zhu, Y.B, Song, Y.J, Zhao, N.L, Huang, Q, Mou, X.Y, Luo, G.H, Liu, T.G. | | Deposit date: | 2021-06-02 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Nucleotide binding as an allosteric regulatory mechanism for Akkermansia muciniphila beta- N -acetylhexosaminidase Am2136.
Gut Microbes, 14, 2022
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6ARK
 | | Crystal Structure of compound 10 covalently bound to K-Ras G12C | | Descriptor: | (3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide, GLYCEROL, GTPase KRas, ... | | Authors: | Nnadi, C.I, Jenkins, M.L, Gentile, D.R, Bateman, L.A, Zaidman, D, Balius, T.E, Nomura, D.K, Burke, J.E, Shokat, K.M, London, N. | | Deposit date: | 2017-08-22 | | Release date: | 2018-01-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Novel K-Ras G12C Switch-II Covalent Binders Destabilize Ras and Accelerate Nucleotide Exchange.
J Chem Inf Model, 58, 2018
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7LX7
 | | T4 lysozyme mutant L99A | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-phenylethoxy)phenol, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LX8
 | | T4 lysozyme mutant L99A | | Descriptor: | 1-chloro-2-(methylsulfanyl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOC
 | | T4 lysozyme mutant L99A in complex with 1-bromanyl-4-fluoranyl-benzene | | Descriptor: | 1-bromanyl-4-fluoranyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOB
 | | T4 lysozyme mutant L99A in complex with 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene | | Descriptor: | 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOE
 | | T4 lysozyme mutant L99A in complex with 1-fluoranylnaphthalene | | Descriptor: | 1-fluoranylnaphthalene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOJ
 | | T4 lysozyme mutant L99A in complex with 4-(3-phenylpropyl)aniline | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(3-phenylpropyl)aniline, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOA
 | | T4 lysozyme mutant L99A in complex with 3-fluoroiodobenzene | | Descriptor: | 1-fluoranyl-3-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOF
 | | T4 lysozyme mutant L99A in complex with 2-butylthiophene | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-butylthiophene, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LX9
 | | T4 lysozyme mutant L99A | | Descriptor: | (but-3-en-1-yl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOD
 | | T4 lysozyme mutant L99A in complex with 1-fluoranyl-4-iodanyl-benzene | | Descriptor: | 1-fluoranyl-4-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOG
 | | T4 lysozyme mutant L99A in complex with 3-butylpyridine | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-butylpyridine, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LXA
 | | T4 lysozyme mutant L99A | | Descriptor: | (2-methylprop-2-en-1-yl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LX6
 | | T4 lysozyme mutant L99A | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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