8CXH
 
 | | Structures of Zika Virus in Complex with Antibodies Targeting E Dimer Epitopes and Basis for Neutralization Efficacy | | Descriptor: | Ankyrin repeat family A protein 2,Envelope E protein, C10 heavy chain, C10 light chain, ... | | Authors: | Liu, W, Zhang, X.K, Gong, D.Y, Dai, X.H, Sharma, A, Zhang, T.H, Rey, F, Zhou, Z.H. | | Deposit date: | 2022-05-21 | | Release date: | 2023-06-07 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structures of Zika Virus in Complex with Antibodies Targeting E Dimer Epitopes and Basis for Neutralization Efficacy
To Be Published
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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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8R9S
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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8R9U
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile, Cyclin-dependent kinase 7 | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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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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5TZY
 | | GPR40 in complex with AgoPAM AP8 and partial agonist MK-8666 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S,3R)-3-cyclopropyl-3-[(2R)-2-(1-{(1S)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]-2-methylpropanoic acid, (5aR,6S,6aS)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid, ... | | Authors: | Lu, J, Byrne, N, Patel, S, Sharma, S, Soisson, S.M. | | Deposit date: | 2016-11-22 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40.
Nat. Struct. Mol. Biol., 24, 2017
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3BMY
 | | Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 | | Descriptor: | 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Gopalsamy, A, Shi, M, Vogan, E.M, Golas, J, Jacob, J, Johnson, J, Lee, F, Nilakantan, R, Peterson, R, Svenson, K, Tam, M.S, Wen, Y, Chopra, R, Ellingboe, J, Arndt, K, Boschelli, F. | | Deposit date: | 2007-12-13 | | Release date: | 2008-07-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
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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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8RFN
 | | Human NOQ1 enzyme in its holo form by serial crystallography | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H dehydrogenase [quinone] 1 | | Authors: | Martin-Garcia, J.M, Grieco, A, Medina, M, Boneta, S, Pey, A.L. | | Deposit date: | 2023-12-13 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural dynamics and functional cooperativity of human NQO1 by ambient temperature serial crystallography and simulations.
Protein Sci., 33, 2024
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6VTV
 | | Crystal structure of PuuD gamma-glutamyl-gamma-aminobutyrate hydrolase from E. coli | | Descriptor: | Gamma-glutamyl-gamma-aminobutyrate hydrolase PuuD, MANGANESE (II) ION | | Authors: | Stogios, P.J, EVDOKIMOVA, E, DI LEO, R, SAVCHENKO, A, JOACHIMIAK, A, SATCHELL, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-02-13 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | PuuD gamma-glutamyl-gamma-aminobutyrate hydrolase
To Be Published
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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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8D5Z
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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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8D7D
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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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5DDI
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5Y8H
 | | Mycobacterium tuberculosis 3-Hydroxyisobutyrate dehydrogenase (MtHIBADH) + NAD+ | | Descriptor: | (2~{S})-2-methylpentanedioic acid, ACRYLIC ACID, GLYCEROL, ... | | Authors: | Srikalaivani, R, Singh, A, Surolia, A, Vijayan, M. | | Deposit date: | 2017-08-21 | | Release date: | 2018-07-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure, interactions and action ofMycobacterium tuberculosis3-hydroxyisobutyric acid dehydrogenase.
Biochem. J., 475, 2018
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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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8JPZ
 | | The thermostability mutant Gox_M8 from Aspergillus niger | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tu, T, Yan, Y.R. | | Deposit date: | 2023-06-13 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Revealing the pH-Dependent Activity Mechanism of a Ferrari Oxidoreductase Enzyme-Glucose Oxidase
To Be Published
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8D7B
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5Y5G
 | | Structure of cytochrome P450nor in NO-bound state: damaged by high-dose (5.7 MGy) X-ray | | Descriptor: | GLYCEROL, NADP nitrous oxide-forming nitric oxide reductase, NITRIC OXIDE, ... | | Authors: | Tosha, T, Nomura, T, Nishida, T, Ueno, G, Murakami, H, Yamashita, K, Hirata, K, Yamamoto, M, Ago, H, Sugimoto, H, Shiro, Y, Kubo, M. | | Deposit date: | 2017-08-09 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
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8D8E
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8OQ2
 | | Binding of NADP to a formate dehydrogenase from Starkeya novella. | | Descriptor: | AZIDE ION, Formate dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Partipilo, M, Whittaker, J.J, Pontillo, N, Guskov, A, Slotboom, D.J. | | Deposit date: | 2023-04-10 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Binding of NADP to a formate dehydrogenase from Starkeya novella.
To Be Published
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3Q3Y
 | | Complex structure of HEVB EV93 main protease 3C with Compound 1 (AG7404) | | Descriptor: | 1,2-ETHANEDIOL, AMMONIUM ION, HEVB EV93 3C protease, ... | | Authors: | Costenaro, L, Kaczmarska, Z, Arnan, C, Sola, M, Coutard, B, Norder, H, Canard, B, Coll, M. | | Deposit date: | 2010-12-22 | | Release date: | 2011-09-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Structural Basis for Antiviral Inhibition of the Main Protease, 3C, from Human Enterovirus 93.
J.Virol., 85, 2011
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8K9R
 | | Cryo EM structure of the products-bound PGAP1(Bst1)-H443N from Chaetomium thermophilum | | Descriptor: | 2-amino-2-deoxy-alpha-D-glucopyranose, 2-azanylethyl [(2R,3S,4S,5S,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hydrogen phosphate, 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate, ... | | Authors: | Li, T, Hong, J, Qu, Q, Li, D. | | Deposit date: | 2023-08-01 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-17 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | Molecular basis of the inositol deacylase PGAP1 involved in quality control of GPI-AP biogenesis.
Nat Commun, 15, 2024
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