4Z0D
| Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Phe2038Trp] peptide | Descriptor: | Apical membrane antigen 1, Rhoptry neck protein 2 | Authors: | Wang, G, McGowan, S, Norton, R.S, Scanlon, M.J. | Deposit date: | 2015-03-26 | Release date: | 2016-08-03 | Last modified: | 2020-01-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Activity Studies of beta-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction. J.Mol.Biol., 428, 2016
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4Z0E
| Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Phe2038TRN] peptide | Descriptor: | Apical membrane antigen 1, Rhoptry neck protein 2 | Authors: | Wang, G, McGowan, S, Norton, R.S, Scanlon, M.J. | Deposit date: | 2015-03-26 | Release date: | 2016-08-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Activity Studies of beta-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction. J.Mol.Biol., 428, 2016
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4Z0F
| Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Phe2038(6CW)] peptide | Descriptor: | Apical membrane antigen 1, Rhoptry neck protein 2 | Authors: | Wang, G, McGowan, S, Norton, R.S, Scanlon, M.J. | Deposit date: | 2015-03-26 | Release date: | 2016-08-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Activity Studies of beta-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction. J.Mol.Biol., 428, 2016
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2X1N
| Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design | Descriptor: | 2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE, ACE-LEU-ASN-PFF-NH2, CELL DIVISION PROTEIN KINASE 2, ... | Authors: | Kontopidis, G, Andrews, M.J, McInnes, C, Plater, A, Innes, L, Renachowski, S, Cowan, A, Fischer, P.M, McIntyre, N.A, Griffiths, G, Barnett, A.L, Slawin, A.M.Z, Jackson, W, Thomas, M, Zheleva, D.I, Wang, S, Blake, D.G, Westwood, N.J. | Deposit date: | 2009-12-31 | Release date: | 2010-02-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Design, Synthesis, and Evaluation of 2-Methyl- and 2-Amino-N-Aryl-4,5-Dihydrothiazolo[4,5-H]Quinazolin-8-Amines as Ring-Constrained 2-Anilino-4-(Thiazol-5-Yl)Pyrimidine Cyclin-Dependent Kinase Inhibitors. J.Med.Chem., 53, 2010
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6KWK
| Crystal structure of pSLA-1*0401 complex with FMDV-derived epitope MTAHITVPY | Descriptor: | Beta-2-microglobulin, MHC class I antigen, peptide | Authors: | Wei, X.H, Wang, S, Zhang, N.Z, Xia, C. | Deposit date: | 2019-09-07 | Release date: | 2020-09-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Peptidomes and Structures Illustrate Two Distinguishing Mechanisms of Alternating the Peptide Plasticity Caused by Swine MHC Class I Micropolymorphism. Front Immunol, 12, 2021
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6LF8
| Crystal structure of pSLA-1*0401 complex with dodecapeptide RVEDVTNTAEYW | Descriptor: | ARG-VAL-GLU-ASP-VAL-THR-ASN-THR-ALA-GLU-TYR-TRP, Beta-2-microglobulin, MHC class I antigen | Authors: | Wei, X.H, Wang, S, Zhang, N.Z, Xia, C. | Deposit date: | 2019-11-30 | Release date: | 2021-03-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure and Peptidomes of Swine MHC Class I with Long Peptides Reveal the Cross-Species Characteristics of the Novel N-Terminal Extension Presentation Mode. J Immunol., 208, 2022
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6LPC
| Crystal Structure of rat Munc18-1 with K332E/K333E mutation | Descriptor: | Syntaxin-binding protein 1 | Authors: | Wang, X.P, Gong, J.H, Wang, S, Zhu, L, Yang, X.Y, Xu, Y.Y, Yang, X.F, Ma, C. | Deposit date: | 2020-01-09 | Release date: | 2020-07-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.402 Å) | Cite: | Munc13 activates the Munc18-1/syntaxin-1 complex and enables Munc18-1 to prime SNARE assembly. Embo J., 39, 2020
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6KYD
| Structure of the R217A mutant of Clostridium difficile sortase B | Descriptor: | Putative peptidase C60B, sortase B | Authors: | Kang, C.Y, Huang, I.H, Wu, T.Y, Chang, J.C, Hsiao, Y.Y, Cheng, C.H, Tsai, W.J, Hsu, K.C, Wang, S.Y. | Deposit date: | 2019-09-18 | Release date: | 2020-02-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Functional analysis ofClostridium difficilesortase B reveals key residues for catalytic activity and substrate specificity. J.Biol.Chem., 295, 2020
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6L82
| Crystal structure of Chaetomium GCP5 N-terminus and Mozart1 | Descriptor: | Mozart1, Spindle pole body component | Authors: | Huang, T.L, Wang, H.J, Wang, S.W, Hsia, K.C. | Deposit date: | 2019-11-04 | Release date: | 2020-07-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.24103618 Å) | Cite: | Promiscuous Binding of Microprotein Mozart1 to gamma-Tubulin Complex Mediates Specific Subcellular Targeting to Control Microtubule Array Formation. Cell Rep, 31, 2020
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6LF9
| Crystal structure of pSLA-1*1301 complex with dodecapeptide RVEDVTNTAEYW | Descriptor: | ARG-VAL-GLU-ASP-VAL-THR-ASN-THR-ALA-GLU-TYR-TRP, Beta-2-microglobulin, MHC class I antigen | Authors: | Wei, X.H, Wang, S, Zhang, N.Z, Xia, C. | Deposit date: | 2019-11-30 | Release date: | 2021-03-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Peptidomes and Structures Illustrate How SLA-I Micropolymorphism Influences the Preference of Binding Peptide Length. Front Immunol, 2022
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6LUQ
| Haloperidol bound D2 dopamine receptor structure inspired discovery of subtype selective ligands | Descriptor: | 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one, OLEIC ACID, chimera of D(2) dopamine receptor and Endolysin | Authors: | Fan, L, Tan, L, Chen, Z, Qi, J, Nie, F, Luo, Z, Cheng, J, Wang, S. | Deposit date: | 2020-01-30 | Release date: | 2020-03-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Haloperidol bound D2dopamine receptor structure inspired the discovery of subtype selective ligands. Nat Commun, 11, 2020
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4UVI
| Discovery of pyrimidine isoxazoles InhA in complex with compound 23 | Descriptor: | 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | Deposit date: | 2014-08-05 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
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4UVH
| Discovery of pyrimidine isoxazoles InhA in complex with compound 10 | Descriptor: | ACETATE ION, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-(1,3-BENZOTHIAZOL-2-YL)ACETAMIDE, ... | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | Deposit date: | 2014-08-05 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
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4UVD
| Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | Deposit date: | 2014-08-05 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
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7RSJ
| Structure of the VPS34 kinase domain with compound 14 | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ... | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | Deposit date: | 2021-08-11 | Release date: | 2021-11-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.881 Å) | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors. J.Med.Chem., 65, 2022
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7RSP
| Structure of the VPS34 kinase domain with compound 14 | Descriptor: | (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3 | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | Deposit date: | 2021-08-11 | Release date: | 2021-11-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors. J.Med.Chem., 65, 2022
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7RSV
| Structure of the VPS34 kinase domain with compound 5 | Descriptor: | (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ... | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | Deposit date: | 2021-08-11 | Release date: | 2021-11-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors. J.Med.Chem., 65, 2022
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7KKJ
| Structure of anti-SARS-CoV-2 Spike nanobody mNb6 | Descriptor: | CHLORIDE ION, SULFATE ION, Synthetic nanobody mNb6 | Authors: | Schoof, M.S, Faust, B.F, Saunders, R.A, Sangwan, S, Rezelj, V, Hoppe, N, Boone, M, Billesboelle, C.B, Puchades, C, Azumaya, C.M, Kratochvil, H.T, Zimanyi, M, Desphande, I, Liang, J, Dickinson, S, Nguyen, H.C, Chio, C.M, Merz, G.E, Thompson, M.C, Diwanji, D, Schaefer, K, Anand, A.A, Dobzinski, N, Zha, B.S, Simoneau, C.R, Leon, K, White, K.M, Chio, U.S, Gupta, M, Jin, M, Li, F, Liu, Y, Zhang, K, Bulkley, D, Sun, M, Smith, A.M, Rizo, A.N, Moss, F, Brilot, A.F, Pourmal, S, Trenker, R, Pospiech, T, Gupta, S, Barsi-Rhyne, B, Belyy, V, Barile-Hill, A.W, Nock, S, Liu, Y, Krogan, N.J, Ralston, C.Y, Swaney, D.L, Garcia-Sastre, A, Ott, M, Vignuzzi, M, Walter, P, Manglik, A, QCRG Structural Biology Consortium | Deposit date: | 2020-10-27 | Release date: | 2020-11-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | An ultrapotent synthetic nanobody neutralizes SARS-CoV-2 by stabilizing inactive Spike. Science, 370, 2020
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7KKK
| SARS-CoV-2 Spike in complex with neutralizing nanobody Nb6 | 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: | Schoof, M.S, Faust, B.F, Saunders, R.A, Sangwan, S, Rezelj, V, Hoppe, N, Boone, M, Billesboelle, C.B, Puchades, C, Azumaya, C.M, Kratochvil, H.T, Zimanyi, M, Desphande, I, Liang, J, Dickinson, S, Nguyen, H.C, Chio, C.M, Merz, G.E, Thompson, M.C, Diwanji, D, Schaefer, K, Anand, A.A, Dobzinski, N, Zha, B.S, Simoneau, C.R, Leon, K, White, K.M, Chio, U.S, Gupta, M, Jin, M, Li, F, Liu, Y, Zhang, K, Bulkley, D, Sun, M, Smith, A.M, Rizo, A.N, Moss, F, Brilot, A.F, Pourmal, S, Trenker, R, Pospiech, T, Gupta, S, Barsi-Rhyne, B, Belyy, V, Barile-Hill, A.W, Nock, S, Liu, Y, Krogan, N.J, Ralston, C.Y, Swaney, D.L, Garcia-Sastre, A, Ott, M, Vignuzzi, M, Walter, P, Manglik, A, QCRG Structural Biology Consortium | Deposit date: | 2020-10-27 | Release date: | 2020-11-11 | Last modified: | 2021-04-21 | Method: | ELECTRON MICROSCOPY (3.03 Å) | Cite: | An ultrapotent synthetic nanobody neutralizes SARS-CoV-2 by stabilizing inactive Spike. Science, 370, 2020
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7KKL
| SARS-CoV-2 Spike in complex with neutralizing nanobody mNb6 | 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: | Schoof, M.S, Faust, B.F, Saunders, R.A, Sangwan, S, Rezelj, V, Hoppe, N, Boone, M, Billesboelle, C.B, Puchades, C, Azumaya, C.M, Kratochvil, H.T, Zimanyi, M, Desphande, I, Liang, J, Dickinson, S, Nguyen, H.C, Chio, C.M, Merz, G.E, Thompson, M.C, Diwanji, D, Schaefer, K, Anand, A.A, Dobzinski, N, Zha, B.S, Simoneau, C.R, Leon, K, White, K.M, Chio, U.S, Gupta, M, Jin, M, Li, F, Liu, Y, Zhang, K, Bulkley, D, Sun, M, Smith, A.M, Rizo, A.N, Moss, F, Brilot, A.F, Pourmal, S, Trenker, R, Pospiech, T, Gupta, S, Barsi-Rhyne, B, Belyy, V, Barile-Hill, A.W, Nock, S, Liu, Y, Krogan, N.J, Ralston, C.Y, Swaney, D.L, Garcia-Sastre, A, Ott, M, Vignuzzi, M, Walter, P, Manglik, A, QCRG Structural Biology Consortium | Deposit date: | 2020-10-27 | Release date: | 2020-11-11 | Last modified: | 2021-04-21 | Method: | ELECTRON MICROSCOPY (2.85 Å) | Cite: | An ultrapotent synthetic nanobody neutralizes SARS-CoV-2 by stabilizing inactive Spike. Science, 370, 2020
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4X2T
| X-ray crystal structure of the orally available aminopeptidase inhibitor, Tosedostat, bound to the M17 Leucyl Aminopeptidase from P. falciparum | Descriptor: | (2S)-({(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}amino)(phenyl)ethanoic acid, CARBONATE ION, M17 leucyl aminopeptidase, ... | Authors: | Drinkwater, N, McGowan, S. | Deposit date: | 2014-11-27 | Release date: | 2015-02-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.729 Å) | Cite: | X-ray crystal structures of an orally available aminopeptidase inhibitor, Tosedostat, bound to anti-malarial drug targets PfA-M1 and PfA-M17. Proteins, 83, 2015
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6QRI
| Structure of rabbit G-actin in complex with chivosazole A | Descriptor: | (2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~{Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-13-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | Authors: | Schneider, S, Wang, S, Zahler, S. | Deposit date: | 2019-02-19 | Release date: | 2019-07-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Chivosazole A Modulates Protein-Protein Interactions of Actin. J.Nat.Prod., 82, 2019
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6EBU
| Crystal structure of Aquifex aeolicus LpxE | Descriptor: | LpxE, SULFATE ION, octyl beta-D-glucopyranoside | Authors: | Wu, Q, Wang, S, Zhou, P. | Deposit date: | 2018-08-07 | Release date: | 2019-06-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.372 Å) | Cite: | The Lipid A 1-Phosphatase, LpxE, Functionally Connects Multiple Layers of Bacterial Envelope Biogenesis. Mbio, 10, 2019
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4X2U
| X-ray crystal structure of the orally available aminopeptidase inhibitor, Tosedostat, bound to the M1 Alanyl Aminopeptidase from P. falciparum | Descriptor: | (2S)-({(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}amino)(phenyl)ethanoic acid, GLYCEROL, M1 family aminopeptidase, ... | Authors: | Drinkwater, N, McGowan, S. | Deposit date: | 2014-11-27 | Release date: | 2015-02-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | X-ray crystal structures of an orally available aminopeptidase inhibitor, Tosedostat, bound to anti-malarial drug targets PfA-M1 and PfA-M17. Proteins, 83, 2015
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5CB2
| the structure of candida albicans Sey1p in complex with GMPPNP | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Protein SEY1 | Authors: | Yan, L, Sun, S, Wang, W, Shi, J, Hu, X, Wang, S, Rao, Z, Hu, J, Lou, Z. | Deposit date: | 2015-06-30 | Release date: | 2015-09-23 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structures of the yeast dynamin-like GTPase Sey1p provide insight into homotypic ER fusion J.Cell Biol., 210, 2015
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