1AIJ
| PHOTOSYNTHETIC REACTION CENTER FROM RHODOBACTER SPHAEROIDES IN THE CHARGE-NEUTRAL DQAQB STATE | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, FE (II) ION, ... | Authors: | Stowell, M.H.B, Mcphillips, T.M, Soltis, S.M, Rees, D.C, Abresch, E, Feher, G. | Deposit date: | 1997-04-18 | Release date: | 1997-10-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Light-induced structural changes in photosynthetic reaction center: implications for mechanism of electron-proton transfer. Science, 276, 1997
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1AIG
| PHOTOSYNTHETIC REACTION CENTER FROM RHODOBACTER SPHAEROIDES IN THE D+QB-CHARGE SEPARATED STATE | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, FE (II) ION, ... | Authors: | Stowell, M.H.B, Mcphillips, T.M, Soltis, S.M, Rees, D.C, Abresch, E, Feher, G. | Deposit date: | 1997-04-17 | Release date: | 1997-10-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Light-induced structural changes in photosynthetic reaction center: implications for mechanism of electron-proton transfer. Science, 276, 1997
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6OP1
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6OP4
| Selenium-incorporated, carbon monoxide-inhibited, reactivated FeMo-cofactor of nitrogenase from Azotobacter vinelandii | Descriptor: | 3-HYDROXY-3-CARBOXY-ADIPIC ACID, CALCIUM ION, FE(8)-S(7) CLUSTER, ... | Authors: | Arias, R.J, Rees, D.C. | Deposit date: | 2019-04-24 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Localized Electronic Structure of Nitrogenase FeMoco Revealed by Selenium K-Edge High Resolution X-ray Absorption Spectroscopy. J.Am.Chem.Soc., 141, 2019
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6OP2
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6OP3
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6OJA
| Crystal structure of the N. meningitides methionine-binding protein in its L-methionine bound conformation | Descriptor: | Lipoprotein, METHIONINE | Authors: | Nguyen, P.T, Lai, J.Y, Kaiser, J.T, Rees, D.C. | Deposit date: | 2019-04-11 | Release date: | 2019-08-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structures of the Neisseria meningitides methionine-binding protein MetQ in substrate-free form and bound to l- and d-methionine isomers. Protein Sci., 28, 2019
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6PAM
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5C7C
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 | Descriptor: | (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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6PAN
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5C3H
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1 | Descriptor: | 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-17 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C7A
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7 | Descriptor: | (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2015-09-09 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5BVG
| Selenium incorporated nitrogenase MoFe-protein (Av1-Se2B) from A. vinelandii | Descriptor: | 3-HYDROXY-3-CARBOXY-ADIPIC ACID, CHLORIDE ION, FE (II) ION, ... | Authors: | Spatzal, T, Perez, K.A, Howard, J.B, Rees, D.C. | Deposit date: | 2015-06-05 | Release date: | 2015-12-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Catalysis-dependent selenium incorporation and migration in the nitrogenase active site iron-molybdenum cofactor. Elife, 4, 2015
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5BVH
| CO-bound form of Selenium incorporated nitrogenase MoFe-protein (Av1-Se-CO) from A. vinelandii | Descriptor: | 3-HYDROXY-3-CARBOXY-ADIPIC ACID, CARBON MONOXIDE, CHLORIDE ION, ... | Authors: | Spatzal, T, Perez, K.A, Howard, J.B, Rees, D.C. | Deposit date: | 2015-06-05 | Release date: | 2015-12-30 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Catalysis-dependent selenium incorporation and migration in the nitrogenase active site iron-molybdenum cofactor. Elife, 4, 2015
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5C83
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21 | Descriptor: | (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-25 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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6PAQ
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6PAO
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6PAR
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5C84
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 | Descriptor: | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-25 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C0L
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2 | Descriptor: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-12 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C3K
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4 | Descriptor: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-17 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C7B
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5 | Descriptor: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2015-09-09 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C0K
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 | Descriptor: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase XIAP, ... | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-12 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C7D
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17 | Descriptor: | (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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2MIN
| NITROGENASE MOFE PROTEIN FROM AZOTOBACTER VINELANDII, OXIDIZED STATE | Descriptor: | 3-HYDROXY-3-CARBOXY-ADIPIC ACID, CALCIUM ION, FE(8)-S(7) CLUSTER, ... | Authors: | Peters, J.W, Stowell, M.H.B, Soltis, S.M, Day, M.W, Kim, J, Rees, D.C. | Deposit date: | 1996-12-20 | Release date: | 1997-04-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Redox-dependent structural changes in the nitrogenase P-cluster. Biochemistry, 36, 1997
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