7QG5
 
 | | IRAK4 in complex with inhibitor | | Descriptor: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG2
 | | IRAK4 in complex with inhibitor | | Descriptor: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.031 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG3
 | | IRAK4 in complex with inhibitor | | Descriptor: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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3MOY
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5LG4
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5M4Y
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6AKS
 | | Cryo-EM structure of CVA10 mature virus | | Descriptor: | SPHINGOSINE, VP1, VP2, ... | | Authors: | Zhu, L, Sun, Y, Fan, J.Y, Zhu, B, Cao, L, Gao, Q, Zhang, Y.J, Liu, H.R, Rao, Z.H, Wang, X.X. | | Deposit date: | 2018-09-03 | | Release date: | 2019-01-16 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structures of Coxsackievirus A10 unveil the molecular mechanisms of receptor binding and viral uncoating.
Nat Commun, 9, 2018
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5JYY
 | | Structure-based Tetravalent Zanamivir with Potent Inhibitory Activity against Drug-resistant Influenza Viruses | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-[(2-methoxyethyl)carbamoyl]-D-glycero-D-galacto-non-2-enon ic acid, CALCIUM ION, ... | | Authors: | Fu, L, Wu, Y, Bi, Y, Zhang, S, Lv, X, Qi, J, Li, Y, Lu, X, Yan, J, Gao, G.F, Li, X. | | Deposit date: | 2016-05-15 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Tetravalent Zanamivir with Potent Inhibitory Activity against Drug-Resistant Influenza Viruses
J.Med.Chem., 59, 2016
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7RE9
 | | TCR mimic antibody (Fab fragment) | | Descriptor: | DI(HYDROXYETHYL)ETHER, Fab heavy chain, Fab light chain | | Authors: | Dasgupta, M, Baker, B.M. | | Deposit date: | 2021-07-12 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Validation and promise of a TCR mimic antibody for cancer immunotherapy of hepatocellular carcinoma.
Sci Rep, 12, 2022
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7RE8
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7RE7
 | | TCR mimic antibody (Fab fragment) in complex with AFP/HLA-A*02 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-2-microglobulin, FORMIC ACID, ... | | Authors: | Dasgupta, M, Baker, B.M. | | Deposit date: | 2021-07-12 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.547 Å) | | Cite: | Validation and promise of a TCR mimic antibody for cancer immunotherapy of hepatocellular carcinoma.
Sci Rep, 12, 2022
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7PGO
 | | Crystal Structure of a Class D Carbapenemase_R250A | | Descriptor: | 1-BUTANOL, BROMIDE ION, Beta-lactamase | | Authors: | Zhou, Q, He, Y, Jin, Y. | | Deposit date: | 2021-08-15 | | Release date: | 2022-08-24 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
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6PXG
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8XS3
 | | Structure of MPXV B6 and D68 fab 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, D68_heavy chain, ... | | Authors: | wu, L.L, Sun, J.Q. | | Deposit date: | 2024-01-08 | | Release date: | 2024-06-12 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | Two noncompeting human neutralizing antibodies targeting MPXV B6 show protective effects against orthopoxvirus infections.
Nat Commun, 15, 2024
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2UP1
 | | STRUCTURE OF UP1-TELOMERIC DNA COMPLEX | | Descriptor: | DNA (5'-D(P*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), PROTEIN (HETEROGENEOUS NUCLEAR RIBONUCLEOPROTEIN A1) | | Authors: | Ding, J, Hayashi, M.K, Krainer, A.R, Xu, R.-M. | | Deposit date: | 1998-07-10 | | Release date: | 1999-11-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the two-RRM domain of hnRNP A1 (UP1) complexed with single-stranded telomeric DNA.
Genes Dev., 13, 1999
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4KAM
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6PXH
 | | Crystal Structure of MERS-CoV S1-NTD bound with G2 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DIHYDROFOLIC ACID, ... | | Authors: | Wang, N, McLellan, J.S. | | Deposit date: | 2019-07-26 | | Release date: | 2019-09-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Definition of a Neutralization-Sensitive Epitope on the MERS-CoV S1-NTD.
Cell Rep, 28, 2019
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4K3E
 | | Crystal structure of bovine antibody BLV5B8 with ultralong CDR H3 | | Descriptor: | BOVINE ANTIBODY WITH ULTRALONG CDR H3, HEAVY CHAIN, LIGHT CHAIN, ... | | Authors: | Ekiert, D.C, Wang, F, Wilson, I.A. | | Deposit date: | 2013-04-10 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Reshaping antibody diversity.
Cell(Cambridge,Mass.), 153, 2013
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6PZ8
 | | MERS S0 trimer in complex with variable domain of antibody G2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, G2 heavy chain, ... | | Authors: | Bowman, C.A, Pallesen, J, Ward, A.B. | | Deposit date: | 2019-07-31 | | Release date: | 2019-10-09 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.19 Å) | | Cite: | Structural Definition of a Neutralization-Sensitive Epitope on the MERS-CoV S1-NTD.
Cell Rep, 28, 2019
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4WVT
 | | Crystal structure of XIAP-BIR2 domain complexed with ligand bound | | Descriptor: | 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Pokross, M.E. | | Deposit date: | 2014-11-07 | | Release date: | 2015-03-04 | | Last modified: | 2015-04-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity.
J.Med.Chem., 58, 2015
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6XF5
 | | Cryo-EM structure of a biotinylated SARS-CoV-2 spike probe in the prefusion state (RBDs down) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Cerutti, G, Gorman, J, Kwong, P.D, Shapiro, L. | | Deposit date: | 2020-06-15 | | Release date: | 2020-09-02 | | Last modified: | 2020-12-02 | | Method: | ELECTRON MICROSCOPY (3.45 Å) | | Cite: | Structure-Based Design with Tag-Based Purification and In-Process Biotinylation Enable Streamlined Development of SARS-CoV-2 Spike Molecular Probes.
SSRN, 2020
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8GOF
 | | Structure of hSLC19A1+PMX | | Descriptor: | 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, Reduced folate transporter | | Authors: | Zhang, Q.X, Zhang, X.Y, Zhu, Y.L, Sun, P.P, Gao, A, Zhang, L.G, Gao, P. | | Deposit date: | 2022-08-24 | | Release date: | 2022-10-05 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Recognition of cyclic dinucleotides and folates by human SLC19A1.
Nature, 612, 2022
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8GOE
 | | Structure of hSLC19A1+5-MTHF | | Descriptor: | N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID, Reduced folate transporter | | Authors: | Zhang, Q.X, Zhang, X.Y, Zhu, Y.L, Sun, P.P, Gao, A, Zhang, L.G, Gao, P. | | Deposit date: | 2022-08-24 | | Release date: | 2022-10-05 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Recognition of cyclic dinucleotides and folates by human SLC19A1.
Nature, 612, 2022
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6XF6
 | | Cryo-EM structure of a biotinylated SARS-CoV-2 spike probe in the prefusion state (1 RBD up) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Cerutti, G, Gorman, J, Kwong, P.D, Shapiro, L. | | Deposit date: | 2020-06-15 | | Release date: | 2020-09-02 | | Last modified: | 2020-12-02 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structure-Based Design with Tag-Based Purification and In-Process Biotinylation Enable Streamlined Development of SARS-CoV-2 Spike Molecular Probes.
SSRN, 2020
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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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