6LB9
 
 | | Magnesium ion-bound SspB crystal structure | | Descriptor: | DUF4007 domain-containing protein, MAGNESIUM ION | | Authors: | Liqiong, L, Yubing, Z. | | Deposit date: | 2019-11-13 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.227 Å) | | Cite: | SspABCD-SspE is a phosphorothioation-sensing bacterial defence system with broad anti-phage activities.
Nat Microbiol, 5, 2020
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6Z45
 | | CDK9-Cyclin-T1 complex bound by compound 24 | | Descriptor: | (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cyclin-T1, ... | | Authors: | Ferguson, A, Collie, G.W. | | Deposit date: | 2020-05-22 | | Release date: | 2020-12-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.37 Å) | | Cite: | Discovery of AZD4573, a Potent and Selective Inhibitor of CDK9 That Enables Short Duration of Target Engagement for the Treatment of Hematological Malignancies.
J.Med.Chem., 63, 2020
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9IK2
 | | The co-crystal structure of SARS-CoV-2 Mpro in complex with compound H109 | | Descriptor: | 3C-like proteinase, tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-azanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | Feng, Y, Zheng, W.Y, Han, P, Fu, L.F, Qi, J.X. | | Deposit date: | 2024-06-26 | | Release date: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided discovery of a small molecule inhibitor of SARS-CoV-2 main protease with potent in vitro and in vivo antiviral activities
To Be Published
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4ZSE
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8U5A
 | | Improving protein expression, stability, and function with ProteinMPNN | | Descriptor: | Designed myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Kalvet, I, Bera, A.K, Baker, D. | | Deposit date: | 2023-09-12 | | Release date: | 2024-01-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Improving Protein Expression, Stability, and Function with ProteinMPNN.
J.Am.Chem.Soc., 146, 2024
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5WQC
 | | Crystal structure of human orexin 2 receptor bound to the selective antagonist EMPA determined by the synchrotron light source at SPring-8. | | Descriptor: | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Orexin receptor type 2, ... | | Authors: | Suno, R, Hirata, K, Yamashita, K, Tsujimoto, H, Sasanuma, M, Horita, S, Yamamoto, M, Rosenbaum, D.M, Iwata, S, Shimamura, T, Kobayashi, T. | | Deposit date: | 2016-11-25 | | Release date: | 2017-11-29 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal Structures of Human Orexin 2 Receptor Bound to the Subtype-Selective Antagonist EMPA
Structure, 26, 2018
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5WUP
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5WVG
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5WUS
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8JHQ
 | | Cryo-EM structure of human S1P transporter SPNS2 bound with S1P | | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Sphingosine-1-phosphate transporter SPNS2,GlgA glycogen synthase | | Authors: | Pang, B, Yu, L.Y, Ren, R.B. | | Deposit date: | 2023-05-25 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Molecular basis of Spns2-facilitated sphingosine-1-phosphate transport.
Cell Res., 34, 2024
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8JHR
 | | Cryo-EM structure of human S1P transporter SPNS2 bound with an inhibitor 16d | | Descriptor: | 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine, Sphingosine-1-phosphate transporter SPNS2 | | Authors: | Pang, B, Yu, L.Y, Ren, R.B. | | Deposit date: | 2023-05-25 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | Molecular basis of Spns2-facilitated sphingosine-1-phosphate transport.
Cell Res., 34, 2024
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2I0X
 | | Hypothetical protein PF1117 from Pyrococcus furiosus | | Descriptor: | Hypothetical protein PF1117 | | Authors: | Chen, L.Q, Fu, Z.-Q, Liu, Z.-J, Rose, J.P, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2006-08-11 | | Release date: | 2006-10-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structure of Hypothetical Protein Pf1117 from Pyrococcus furiosus
To be Published
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7XOZ
 | | Crystal structure of RPPT-TIR | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase | | Authors: | Song, W, Jia, A, Huang, S, Chai, J. | | Deposit date: | 2022-05-02 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | TIR-catalyzed ADP-ribosylation reactions produce signaling molecules for plant immunity.
Science, 377, 2022
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7SEL
 | | E. coli MsbA in complex with LPS and inhibitor G7090 (compound 3) | | Descriptor: | (2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid, (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, ATP-dependent lipid A-core flippase | | Authors: | Payandeh, J, Koth, C.M, Verma, V.A. | | Deposit date: | 2021-09-30 | | Release date: | 2022-03-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.978 Å) | | Cite: | Discovery of Inhibitors of the Lipopolysaccharide Transporter MsbA: From a Screening Hit to Potent Wild-Type Gram-Negative Activity.
J.Med.Chem., 65, 2022
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6DY7
 | | WDR5 in complex with a WIN site inhibitor | | Descriptor: | DIMETHYL SULFOXIDE, N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine, SULFATE ION, ... | | Authors: | Phan, J, Wang, F, Fesik, S.W. | | Deposit date: | 2018-07-01 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
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6DYA
 | | WDR5 in complex with a WIN site inhibitor | | Descriptor: | DIMETHYL SULFOXIDE, N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide, SULFATE ION, ... | | Authors: | Phan, J, Wang, F, Fesik, S.W. | | Deposit date: | 2018-07-01 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
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4Z0C
 | | Crystal structure of TLR13-ssRNA13 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DNA (5'-R(P*AP*CP*GP*GP*AP*AP*AP*GP*AP*CP*CP*CP*C)-3'), ... | | Authors: | Song, W, Han, Z, Chai, J. | | Deposit date: | 2015-03-26 | | Release date: | 2015-10-07 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for specific recognition of single-stranded RNA by Toll-like receptor 13
Nat.Struct.Mol.Biol., 22, 2015
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8Z9M
 | | Cryo-EM structure of dimeric WDR11-FAM91A1 complex | | Descriptor: | Protein FAM91A1, WD repeat-containing protein 11 | | Authors: | Jia, G.W, Deng, Q.H, Su, Z.M, Jia, D. | | Deposit date: | 2024-04-23 | | Release date: | 2024-08-14 | | Last modified: | 2024-08-28 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | The WDR11 complex is a receptor for acidic-cluster-containing cargo proteins.
Cell, 187, 2024
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6XQR
 | | OXA-48 bound by Compound 2.2 | | Descriptor: | Beta-lactamase, CHLORIDE ION, [1,1'-biphenyl]-4,4'-disulfonic acid | | Authors: | Taylor, D.M, Hu, L, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2020-07-10 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Unique Diacidic Fragments Inhibit the OXA-48 Carbapenemase and Enhance the Killing of Escherichia coli Producing OXA-48.
Acs Infect Dis., 7, 2021
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6E1Y
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7X81
 | | The crystal structure of PloI4-C16M/D46A/I137V in complex with exo-2+2 adduct | | Descriptor: | (4S,4aS,6aR,8R,9R,11E,12aR,14aS,17E,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-11,12a,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,12a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)cyclobuta[b]naphtho[2,1-j][1]azacyclotetradecine-16,18(1H,15H)-dione, PloI4 | | Authors: | Li, M, Pan, L.F. | | Deposit date: | 2022-03-10 | | Release date: | 2023-02-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.104 Å) | | Cite: | A cyclase that catalyses competing 2 + 2 and 4 + 2 cycloadditions.
Nat.Chem., 15, 2023
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7X80
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7X86
 | | The crystal structure of PloI4-F124L in complex with endo-4+2 adduct | | Descriptor: | (4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)benzo[b]naphtho[2,1-h][1]azacyclododecine-16,18(1H,15H)-dione, PloI4 | | Authors: | Li, M, Pan, L.F. | | Deposit date: | 2022-03-11 | | Release date: | 2023-02-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | A cyclase that catalyses competing 2 + 2 and 4 + 2 cycloadditions.
Nat.Chem., 15, 2023
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7X7Z
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6EB0
 | | STRUCTURE OF 4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE (HPAB), OXYGENASE COMPONENT FROM ESCHERICHIA COLI | | Descriptor: | 4-hydroxyphenylacetate 3-monooxygenase, oxygenase subunit, ACETATE ION | | Authors: | Zhou, D, Kandavelu, P, Zhang, H, Wang, B.C, Yan, Y, Rose, J. | | Deposit date: | 2018-08-03 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structural Insights into Catalytic Versatility of the Flavin-dependent Hydroxylase (HpaB) from Escherichia coli.
Sci Rep, 9, 2019
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