8IO7
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8IO8
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6DDI
| Crystal Structure of the human BRD2 BD1 bromodomain in complex with a Tetrahydroquinoline analogue | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2018-05-10 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer. Cancer Res., 80, 2020
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6PUD
| Structure of human MAIT A-F7 TCR in complex with human MR1-5'OH-Pentyl-5-OP-U | Descriptor: | 6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, Human TCR alpha chain, ... | Authors: | Awad, W, Rossjohn, J. | Deposit date: | 2019-07-18 | Release date: | 2020-02-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens. Nat.Immunol., 21, 2020
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7WBI
| BF2*1901-FLU | Descriptor: | Beta-2-microglobulin, ILE-ARG-HIS-GLU-ASN-ARG-MET-VAL-LEU, MHC class I alpha chain 2 | Authors: | Liu, W.J. | Deposit date: | 2021-12-16 | Release date: | 2022-12-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A Wider and Deeper Peptide-Binding Groove for the Class I Molecules from B15 Compared with B19 Chickens Correlates with Relative Resistance to Marek's Disease. J Immunol., 210, 2023
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8IZE
| Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with 4-HMBPP | Descriptor: | Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, [(E)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate | Authors: | Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T. | Deposit date: | 2023-04-07 | Release date: | 2023-09-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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7WBG
| BF2*1901/RY8 | Descriptor: | ARG-ARG-ARG-GLU-GLN-THR-ASP-TYR, Beta-2-microglobulin, MHC class I alpha chain 2 | Authors: | Liu, W.J. | Deposit date: | 2021-12-16 | Release date: | 2022-12-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Wider and Deeper Peptide-Binding Groove for the Class I Molecules from B15 Compared with B19 Chickens Correlates with Relative Resistance to Marek's Disease. J Immunol., 210, 2023
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8IXV
| Crystal structure of intracellular B30.2 domain of BTN3A in complex with 2Cl-HMBPP | Descriptor: | 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T. | Deposit date: | 2023-04-03 | Release date: | 2023-09-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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8GJN
| 17B10 fab in complex with up-RBD of SARS-CoV-2 Spike G614 trimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of 17B10 Fab, Light chain of 17B10 Fab, ... | Authors: | Kwon, H.J, Zhang, J, Kosikova, M, Tang, W.C, Rodriguez, U.O, Peng, H.Q, Meseda, C.A, Pedro, C.L, Schmeisser, F, Lu, J.M, Zhou, B, Davis, C.T, Wentworth, D.E, Chen, W.H, Shriver, M.C, Pasetti, M.F, Weir, J.P, Chen, B, Xie, H. | Deposit date: | 2023-03-16 | Release date: | 2023-04-05 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Distinct in vitro and in vivo neutralization profiles of monoclonal antibodies elicited by the receptor binding domain of the ancestral SARS-CoV-2. J Med Virol, 95, 2023
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8IZG
| Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with 5-HMBPP | Descriptor: | 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T. | Deposit date: | 2023-04-07 | Release date: | 2023-09-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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5FNN
| Iron and Selenomethionine containing Iron sulfur cluster repair protein YtfE | Descriptor: | CHLORIDE ION, FE (II) ION, FE (III) ION, ... | Authors: | Lo, F.-C, Hsieh, C.-C, Maestre-Reyna, M, Chen, C.-Y, Ko, T.-P, Horng, Y.-C, Lai, Y.-C, Chiang, Y.-W, Chou, C.-M, Chiang, C.-H, Huang, W.-N, Liaw, W.-F. | Deposit date: | 2015-11-16 | Release date: | 2016-04-27 | Last modified: | 2017-07-12 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Crystal Structure of the Repair of Iron Centers Protein Ytfe and its Interaction with No Chemistry, 22, 2016
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1UW6
| X-ray structure of acetylcholine binding protein (AChBP) in complex with nicotine | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, ACETYLCHOLINE-BINDING PROTEIN | Authors: | Celie, P.H.N, Van Rossum-fikkert, S.E, Van Dijk, W.J, Brejc, K, Smit, A.B, Sixma, T.K. | Deposit date: | 2004-01-30 | Release date: | 2004-03-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Nicotine and Carbamylcholine Binding to Nicotinic Acetylcholine Receptors as Studied in Achbp Crystal Structures Neuron, 41, 2004
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248L
| THE RESPONSE OF T4 LYSOZYME TO LARGE-TO-SMALL SUBSTITUTIONS WITHIN THE CORE AND ITS RELATION TO THE HYDROPHOBIC EFFECT | Descriptor: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, T4 LYSOZYME | Authors: | Xu, J, Baase, W.A, Baldwin, E, Matthews, B.W. | Deposit date: | 1997-10-22 | Release date: | 1998-03-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The response of T4 lysozyme to large-to-small substitutions within the core and its relation to the hydrophobic effect. Protein Sci., 7, 1998
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2HG3
| Reaction centre from Rhodobacter sphaeroides strain R-26.1 complexed with brominated phosphatidylcholine | Descriptor: | (7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, ... | Authors: | Roszak, A.W, Gardiner, A.T, Isaacs, N.W, Cogdell, R.J. | Deposit date: | 2006-06-26 | Release date: | 2007-03-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Brominated Lipids Identify Lipid Binding Sites on the Surface of the Reaction Center from Rhodobacter sphaeroides. Biochemistry, 46, 2007
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8H41
| Crystal structure of a decarboxylase from Trichosporon moniliiforme in complex with o-nitrophenol | Descriptor: | MAGNESIUM ION, O-NITROPHENOL, Salicylate decarboxylase | Authors: | Gao, J, Zhao, Y.P, Li, Q, Liu, W.D, Sheng, X. | Deposit date: | 2022-10-09 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | A Combined Computational-Experimental Study on the Substrate Binding and Reaction Mechanism of Salicylic Acid Decarboxylase Catalysts, 12, 2022
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2HG9
| Reaction centre from Rhodobacter sphaeroides strain R-26.1 complexed with tetrabrominated phosphatidylcholine | Descriptor: | (7R,18S,19R)-18,19-DIBROMO-7-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-P HOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE, (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, BACTERIOCHLOROPHYLL A, ... | Authors: | Roszak, A.W, Gardiner, A.T, Isaacs, N.W, Cogdell, R.J. | Deposit date: | 2006-06-26 | Release date: | 2007-03-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Brominated Lipids Identify Lipid Binding Sites on the Surface of the Reaction Center from Rhodobacter sphaeroides. Biochemistry, 46, 2007
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239L
| THE RESPONSE OF T4 LYSOZYME TO LARGE-TO-SMALL SUBSTITUTIONS WITHIN THE CORE AND ITS RELATION TO THE HYDROPHOBIC EFFECT | Descriptor: | CHLORIDE ION, T4 LYSOZYME | Authors: | Xu, J, Baase, W.A, Baldwin, E, Matthews, B.W. | Deposit date: | 1997-10-23 | Release date: | 1998-03-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The response of T4 lysozyme to large-to-small substitutions within the core and its relation to the hydrophobic effect. Protein Sci., 7, 1998
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2HH1
| Reaction centre from Rhodobacter sphaeroides strain R-26.1 complexed with dibrominated phosphatidylcholine | Descriptor: | (7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, BACTERIOCHLOROPHYLL A, ... | Authors: | Roszak, A.W, Gardiner, A.T, Isaacs, N.W, Cogdell, R.J. | Deposit date: | 2006-06-27 | Release date: | 2007-03-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Brominated Lipids Identify Lipid Binding Sites on the Surface of the Reaction Center from Rhodobacter sphaeroides. Biochemistry, 46, 2007
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6DMQ
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6DAI
| Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | Descriptor: | 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline, DIMETHYL SULFOXIDE, WD repeat-containing protein 5 | Authors: | Phan, J, Fesik, S.W. | Deposit date: | 2018-05-01 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design. J. Med. Chem., 61, 2018
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4EKF
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7GNM
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with NIR-WEI-dcc3321b-2 (Mpro-P2761) | Descriptor: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GI3
| Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-090737b9-1 (Mpro-P0041) | Descriptor: | (4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, CALCIUM ION, ... | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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243L
| THE RESPONSE OF T4 LYSOZYME TO LARGE-TO-SMALL SUBSTITUTIONS WITHIN THE CORE AND ITS RELATION TO THE HYDROPHOBIC EFFECT | Descriptor: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, T4 LYSOZYME | Authors: | Xu, J, Baase, W.A, Baldwin, E, Matthews, B.W. | Deposit date: | 1997-10-22 | Release date: | 1998-03-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The response of T4 lysozyme to large-to-small substitutions within the core and its relation to the hydrophobic effect. Protein Sci., 7, 1998
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2O21
| Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand | Descriptor: | 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-2 | Authors: | Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W. | Deposit date: | 2006-11-29 | Release date: | 2007-02-27 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL. J.Med.Chem., 50, 2007
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