7OJQ
| Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 7 | Descriptor: | 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . J.Med.Chem., 64, 2021
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7OJW
| Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 93 | Descriptor: | 2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . J.Med.Chem., 64, 2021
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7OK2
| Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3 | Descriptor: | Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, SULFATE ION, ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . J.Med.Chem., 64, 2021
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6YO2
| Meta-Carborane propyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Meta-Carborane propyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-14 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme. Chemistry, 26, 2020
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8Q19
| The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide | Descriptor: | 2-but-2-ynyl-1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide, Carbonic anhydrase 9, GLYCEROL, ... | Authors: | Leitans, J, Tars, K. | Deposit date: | 2023-07-31 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | Structural Basis of Saccharin Derivative Inhibition of Carbonic Anhydrase IX. Chemmedchem, 18, 2023
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7O71
| Cryo-EM structure of a respiratory complex I | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Acyl carrier protein ACPM1 of NADH:Ubiquinone Oxidoreductase (Complex I), ... | Authors: | Parey, K, Vonck, J. | Deposit date: | 2021-04-12 | Release date: | 2021-11-10 | Last modified: | 2021-12-01 | Method: | ELECTRON MICROSCOPY (2.4 Å) | Cite: | High-resolution structure and dynamics of mitochondrial complex I-Insights into the proton pumping mechanism. Sci Adv, 7, 2021
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7O6Y
| Cryo-EM structure of respiratory complex I under turnover | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | Authors: | Parey, K, Vonck, J. | Deposit date: | 2021-04-12 | Release date: | 2021-11-10 | Last modified: | 2021-12-01 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | High-resolution structure and dynamics of mitochondrial complex I-Insights into the proton pumping mechanism. Sci Adv, 7, 2021
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7SQ1
| BG505.MD39TS Env trimer in complex with Fab from antibody C05 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, C05 Fab Light chain, ... | Authors: | Moore, A, Du, J, Xu, Z, Walker, S, Kulp, D.W, Pallesen, J. | Deposit date: | 2021-11-04 | Release date: | 2022-06-22 | Last modified: | 2022-12-07 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Induction of tier-2 neutralizing antibodies in mice with a DNA-encoded HIV envelope native like trimer. Nat Commun, 13, 2022
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5K4I
| Crystal Structure of ERK2 in complex with compound 22 | Descriptor: | 1,2-ETHANEDIOL, 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Mitogen-activated protein kinase 1 | Authors: | Yin, J, Wang, W. | Deposit date: | 2016-05-20 | Release date: | 2016-07-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Discovery of (S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one (GDC-0994), an Extracellular Signal-Regulated Kinase 1/2 (ERK1/2) Inhibitor in Early Clinical Development. J.Med.Chem., 59, 2016
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7NWW
| CspA-27 cotranslational folding intermediate 1 | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Agirrezabala, X, Samatova, E, Macher, M, Liutkute, M, Gil-Carton, D, Novacek, J, Valle, M, Rodnina, M.V. | Deposit date: | 2021-03-17 | Release date: | 2022-01-19 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (3.05 Å) | Cite: | A switch from alpha-helical to beta-strand conformation during co-translational protein folding. Embo J., 41, 2022
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7OIF
| CspA-27 cotranslational folding intermediate 2 | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Agirrezabala, X, Samatova, E, Macher, M, Liutkute, M, Gil-Carton, D, Novacek, J, Valle, M, Rodnina, M.V. | Deposit date: | 2021-05-11 | Release date: | 2022-01-19 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | A switch from alpha-helical to beta-strand conformation during co-translational protein folding. Embo J., 41, 2022
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7OIG
| CspA-27 cotranslational folding intermediate 3 | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Agirrezabala, X, Samatova, E, Macher, M, Liutkute, M, Gil-Carton, D, Novacek, J, Valle, M, Rodnina, M.V. | Deposit date: | 2021-05-11 | Release date: | 2022-01-19 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | A switch from alpha-helical to beta-strand conformation during co-translational protein folding. Embo J., 41, 2022
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7OII
| CspA-70 cotranslational folding intermediate 2 | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Agirrezabala, X, Samatova, E, Macher, M, Liutkute, M, Gil-Carton, D, Novacek, J, Valle, M, Rodnina, M.V. | Deposit date: | 2021-05-11 | Release date: | 2022-01-19 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | A switch from alpha-helical to beta-strand conformation during co-translational protein folding. Embo J., 41, 2022
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8PQE
| c-KIT kinase domain in complex with avapritinib derivative 11 | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ... | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQB
| c-KIT kinase domain in complex with avapritinib derivative 8 | Descriptor: | (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PJN
| Catalytic module of human CTLH E3 ligase bound to multiphosphorylated UBE2H~ubiquitin | Descriptor: | E3 ubiquitin-protein transferase MAEA, E3 ubiquitin-protein transferase RMND5A, Ubiquitin, ... | Authors: | Chrustowicz, J, Sherpa, D, Prabu, R.J, Schulman, B.A. | Deposit date: | 2023-06-23 | Release date: | 2024-01-03 | Last modified: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Multisite phosphorylation dictates selective E2-E3 pairing as revealed by Ubc8/UBE2H-GID/CTLH assemblies. Mol.Cell, 84, 2024
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8PMQ
| Catalytic module of yeast GID E3 ligase bound to multiphosphorylated Ubc8~ubiquitin | Descriptor: | E3 ubiquitin-protein ligase RMD5, Protein FYV10, Ubiquitin, ... | Authors: | Chrustowicz, J, Sherpa, D, Prabu, R.J, Schulman, B.A. | Deposit date: | 2023-06-29 | Release date: | 2024-01-03 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.53 Å) | Cite: | Multisite phosphorylation dictates selective E2-E3 pairing as revealed by Ubc8/UBE2H-GID/CTLH assemblies. Mol.Cell, 84, 2024
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7OC8
| Trichoderma reesei Cel7A E212Q mutant in complex with pNPL | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ... | Authors: | Haataja, T, Sandgren, M, Stahlberg, J. | Deposit date: | 2021-04-26 | Release date: | 2022-03-09 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation. Febs J., 290, 2023
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7NYT
| Trichoderma reesei Cel7A E212Q mutant in complex with lactose. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ... | Authors: | Haataja, T, Sandgren, M, Stahlberg, J. | Deposit date: | 2021-03-23 | Release date: | 2022-03-09 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation. Febs J., 290, 2023
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6YKC
| Metala-Carborane di-ethyl-sulfonamide (trans isomer) in complex with CA IX mimic | Descriptor: | CA IX mimic, Carbonic anhydrase 2, Metala-Carborane di-ethyl-sulfonamide, ... | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-06 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Cobalt Bis(dicarbollide) Alkylsulfonamides: Potent and Highly Selective Inhibitors of Tumor Specific Carbonic Anhydrase IX. Chempluschem, 86, 2021
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6YO4
| Para-Carborane propyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Para-Carborane propyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-14 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme. Chemistry, 26, 2020
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7O0Y
| ABC transporter NosDFY, nucleotide-free in GDN | Descriptor: | MAGNESIUM ION, Probable ABC transporter ATP-binding protein NosF, Probable ABC transporter binding protein NosD, ... | Authors: | Mueller, C, Zhang, L, Lu, W, Einsle, O, Du, J. | Deposit date: | 2021-03-28 | Release date: | 2022-04-13 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Molecular interplay of an assembly machinery for nitrous oxide reductase. Nature, 608, 2022
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6YOK
| Para-Carborane di-propyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Para-Carborane di-propyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-14 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme. Chemistry, 26, 2020
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7O15
| ABC transporter NosDFY, nucleotide-free in lipid nanodisc, R-domain 2 | Descriptor: | MAGNESIUM ION, Probable ABC transporter ATP-binding protein NosF, Probable ABC transporter binding protein NosD, ... | Authors: | Mueller, C, Zhang, L, Lu, W, Einsle, O, Du, J. | Deposit date: | 2021-03-28 | Release date: | 2022-04-13 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY | Cite: | Molecular interplay of an assembly machinery for nitrous oxide reductase. Nature, 608, 2022
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7O16
| ABC transporter NosDFY, nucleotide-free in lipid nanodisc, R-domain 3 | Descriptor: | MAGNESIUM ION, Probable ABC transporter ATP-binding protein NosF, Probable ABC transporter binding protein NosD, ... | Authors: | Mueller, C, Zhang, L, Lu, W, Einsle, O, Du, J. | Deposit date: | 2021-03-28 | Release date: | 2022-04-13 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY | Cite: | Molecular interplay of an assembly machinery for nitrous oxide reductase. Nature, 608, 2022
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