5XDX
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![BU of 5xdx by Molmil](/molmil-images/mine/5xdx) | Bovine heart cytochrome c oxidase in the reduced state with pH 7.3 at 1.99 angstrom resolution | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Luo, F.J, Shimada, A, Hagimoto, N, Shimada, S, Shinzawa-Itoh, K, Yamashita, E, Yoshikawa, S, Tsukihara, T. | Deposit date: | 2017-03-30 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structure of bovine cytochrome c oxidase in the ligand-free reduced state at neutral pH. Acta Crystallogr F Struct Biol Commun, 74, 2018
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5LVJ
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5E10
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5LVI
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6TRW
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1DFJ
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![BU of 1dfj by Molmil](/molmil-images/mine/1dfj) | |
2AIX
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1B3J
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![BU of 1b3j by Molmil](/molmil-images/mine/1b3j) | STRUCTURE OF THE MHC CLASS I HOMOLOG MIC-A, A GAMMADELTA T CELL LIGAND | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MHC CLASS I HOMOLOG MIC-A | Authors: | Li, P, Willie, S, Bauer, S, Morris, D, Spies, T, Strong, R. | Deposit date: | 1998-12-11 | Release date: | 1999-07-09 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structure of the MHC class I homolog MIC-A, a gammadelta T cell ligand. Immunity, 10, 1999
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2JZ3
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![BU of 2jz3 by Molmil](/molmil-images/mine/2jz3) | SOCS box elonginBC ternary complex | Descriptor: | Suppressor of cytokine signaling 3, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2 | Authors: | Babon, J.J, Sabo, J, Soetopo, A, Yao, S, Bailey, M.F, Zhang, J, Nicola, N.A, Norton, R.S. | Deposit date: | 2007-12-27 | Release date: | 2008-09-23 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | The SOCS box domain of SOCS3: structure and interaction with the elonginBC-cullin5 ubiquitin ligase J.Mol.Biol., 381, 2008
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3IPB
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![BU of 3ipb by Molmil](/molmil-images/mine/3ipb) | Human Transthyretin (TTR) complexed with a palindromic bivalent amyloid inhibitor (11 carbon linker). | Descriptor: | 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid, Transthyretin | Authors: | Kolstoe, S.E, Wood, S.P, Pepys, M.B. | Deposit date: | 2009-08-17 | Release date: | 2010-11-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Trapping of palindromic ligands within native transthyretin prevents amyloid formation. Proc.Natl.Acad.Sci.USA, 107, 2010
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3IPE
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![BU of 3ipe by Molmil](/molmil-images/mine/3ipe) | Human Transthyretin (TTR) complexed with a palindromic bivalent amyloid inhibitor (7 carbon linker). | Descriptor: | 2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid, Transthyretin | Authors: | Kolstoe, S.E, Wood, S.P, Pepys, M.B. | Deposit date: | 2009-08-17 | Release date: | 2010-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Trapping of palindromic ligands within native transthyretin prevents amyloid formation. Proc.Natl.Acad.Sci.USA, 107, 2010
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6G0H
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5U5U
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![BU of 5u5u by Molmil](/molmil-images/mine/5u5u) | CcP gateless cavity | Descriptor: | ISONICOTINAMIDINE, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5Y
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![BU of 5u5y by Molmil](/molmil-images/mine/5u5y) | CcP gateless cavity | Descriptor: | 2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U60
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![BU of 5u60 by Molmil](/molmil-images/mine/5u60) | CcP gateless cavity | Descriptor: | (4E)-4-hydrazinylidene-1,4-dihydroquinoline, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6MWJ
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6I2M
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2Q55
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![BU of 2q55 by Molmil](/molmil-images/mine/2q55) | Crystal structure of KK44 bound to HIV-1 protease | Descriptor: | (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2007-05-31 | Release date: | 2007-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2' Ligands in Pseudosymmetric Dipeptide Isosteres. J.Med.Chem., 50, 2007
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6MWK
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1PW2
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![BU of 1pw2 by Molmil](/molmil-images/mine/1pw2) | APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT KINASE 2 | Descriptor: | Cell division protein kinase 2 | Authors: | Wu, S.Y, McNae, I, Kontopidis, G, McClue, S.J, McInnes, C, Stewart, K.J, Wang, S, Zheleva, D.I, Marriage, H, Lane, D.P, Taylor, P, Fischer, P.M, Walkinshaw, M.D. | Deposit date: | 2003-06-30 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the
activation loop. Structure, 11, 2003
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5U5Z
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![BU of 5u5z by Molmil](/molmil-images/mine/5u5z) | CcP gateless cavity | Descriptor: | 4-methyl-2-phenyl-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5V
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![BU of 5u5v by Molmil](/molmil-images/mine/5u5v) | CcP gateless cavity | Descriptor: | 1H-benzimidazol-4-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.222 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U61
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![BU of 5u61 by Molmil](/molmil-images/mine/5u61) | CcP gateless cavity | Descriptor: | 5-cyclopropyl-1H-imidazol-2-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.222 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1LSS
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![BU of 1lss by Molmil](/molmil-images/mine/1lss) | KTN Mja218 CRYSTAL STRUCTURE IN COMPLEX WITH NAD+ | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Trk system potassium uptake protein trkA homolog | Authors: | Roosild, T.P, Miller, S, Booth, I.R, Choe, S. | Deposit date: | 2002-05-18 | Release date: | 2002-07-03 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A mechanism of regulating transmembrane potassium flux through a ligand-mediated conformational switch. Cell(Cambridge,Mass.), 109, 2002
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5UG2
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![BU of 5ug2 by Molmil](/molmil-images/mine/5ug2) | CcP gateless cavity | Descriptor: | 6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Stein, R.M, Fischer, M, Shoichet, B.K. | Deposit date: | 2017-01-06 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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