1OVV
 
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3VJS
 | | Vitamin D receptor complex with a carborane compound | | Descriptor: | 1-(2-[(S)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydroxyheptyl)-1,12-dicarba-closo-dodecaborane, Vitamin D3 receptor, peptide from Mediator of RNA polymerase II transcription subunit 1 | | Authors: | Fujii, S, Masuno, M, Kagechika, H, Nakabayashi, M, Ito, N. | | Deposit date: | 2011-10-31 | | Release date: | 2012-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Boron Cluster-based Development of Potent Nonsecosteroidal Vitamin D Receptor Ligands: Direct Observation of Hydrophobic Interaction between Protein Surface and Carborane
J.Am.Chem.Soc., 133, 2011
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1ERN
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6IR5
 | | P domain of GII.3-TV24 | | Descriptor: | VP1 Capsid protein | | Authors: | Yang, Y. | | Deposit date: | 2018-11-10 | | Release date: | 2019-11-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis of host ligand specificity change of GII porcine noroviruses from their closely related GII human noroviruses.
Emerg Microbes Infect, 8, 2019
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6IS5
 | | P domain of GII.3-TV24 with A-tetrasaccharide complex | | Descriptor: | VP1 Capsid protein, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Yang, Y. | | Deposit date: | 2018-11-15 | | Release date: | 2019-11-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Structural basis of host ligand specificity change of GII porcine noroviruses from their closely related GII human noroviruses.
Emerg Microbes Infect, 8, 2019
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3RTS
 | | Human MMP-12 catalytic domain in complex with*N*-Hydroxy-2-(2-phenylethylsulfonamido)acetamide | | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide, ... | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mori, M, Nativi, C. | | Deposit date: | 2011-05-04 | | Release date: | 2012-07-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Contribution of ligand free energy of solvation to design new potent MMPs inhibitors.
J.Med.Chem., 2012
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4UD7
 | | Structure of the stapled peptide YS-02 bound to MDM2 | | Descriptor: | MDM2, YS-02 | | Authors: | Tan, Y.S, Reeks, J, Brown, C.J, Jennings, C.E, Eapen, R.S, Tng, Q.S, Thean, D, Ying, Y.T, Gago, F.J.F, Lane, D.P, Noble, M.E.M, Verma, C. | | Deposit date: | 2014-12-08 | | Release date: | 2016-01-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design.
J Phys Chem Lett, 7, 2016
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1XAG
 | | CRYSTAL STRUCTURE OF STAPHLYOCOCCUS AUREUS 3-DEHYDROQUINATE SYNTHASE (DHQS) IN COMPLEX WITH ZN2+, NAD+ AND CARBAPHOSPHONATE | | Descriptor: | 3-dehydroquinate synthase, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Nichols, C.E, Ren, J, Leslie, K, Dhaliwal, B, Lockyer, M, Charles, I, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2004-08-25 | | Release date: | 2005-03-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Comparison of ligand induced conformational changes and domain closure mechanisms, between prokaryotic and eukaryotic dehydroquinate synthases.
J.Mol.Biol., 343, 2004
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1XAL
 | | CRYSTAL STRUCTURE OF STAPHLYOCOCCUS AUREUS 3-DEHYDROQUINATE SYNTHASE (DHQS) IN COMPLEX WITH ZN2+, NAD+ AND CARBAPHOSPHONATE (SOAK) | | Descriptor: | 3-dehydroquinate synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION, ... | | Authors: | Nichols, C.E, Ren, J, Leslie, K, Dhaliwal, B, Lockyer, M, Charles, I, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2004-08-26 | | Release date: | 2005-03-01 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Comparison of ligand induced conformational changes and domain closure mechanisms, between prokaryotic and eukaryotic dehydroquinate synthases.
J.Mol.Biol., 343, 2004
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1XAH
 | | CRYSTAL STRUCTURE OF STAPHLYOCOCCUS AUREUS 3-DEHYDROQUINATE SYNTHASE (DHQS) IN COMPLEX WITH ZN2+ AND NAD+ | | Descriptor: | 3-dehydroquinate synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION | | Authors: | Nichols, C.E, Ren, J, Leslie, K, Dhaliwal, B, Lockyer, M, Charles, I, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2004-08-25 | | Release date: | 2005-03-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Comparison of ligand induced conformational changes and domain closure mechanisms, between prokaryotic and eukaryotic dehydroquinate synthases.
J.Mol.Biol., 343, 2004
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1XAJ
 | | CRYSTAL STRUCTURE OF STAPHLYOCOCCUS AUREUS 3-DEHYDROQUINATE SYNTHASE (DHQS) IN COMPLEX WITH ZN2+, NAD+ AND CARBAPHOSPHONATE | | Descriptor: | 3-dehydroquinate synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION, ... | | Authors: | Nichols, C.E, Ren, J, Leslie, K, Dhaliwal, B, Lockyer, M, Charles, I, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2004-08-25 | | Release date: | 2005-03-01 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Comparison of ligand induced conformational changes and domain closure mechanisms, between prokaryotic and eukaryotic dehydroquinate synthases.
J.Mol.Biol., 343, 2004
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3RTT
 | | Human MMP-12 catalytic domain in complex with*(R)-N*-Hydroxy-1-(phenethylsulfonyl)pyrrolidine-2-carboxamide | | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide, ... | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mori, M, Nativi, C. | | Deposit date: | 2011-05-04 | | Release date: | 2012-07-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Contribution of ligand free energy of solvation to design new potent MMPs inhibitors.
J.Med.Chem., 2012
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4MBZ
 | | Structure of B-Lymphotropic Polyomavirus VP1 in complex with 3'-sialyllactosamine | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Khan, Z.M, Neu, U, Stehle, T. | | Deposit date: | 2013-08-21 | | Release date: | 2013-12-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structures of B-Lymphotropic Polyomavirus VP1 in Complex with Oligosaccharide Ligands.
Plos Pathog., 9, 2013
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6C3M
 | | Wild type structure of SiRHP | | Descriptor: | IRON/SULFUR CLUSTER, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Stroupe, M.E. | | Deposit date: | 2018-01-10 | | Release date: | 2018-06-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The role of extended Fe4S4cluster ligands in mediating sulfite reductase hemoprotein activity.
Biochim. Biophys. Acta, 1866, 2018
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4FEO
 | | Crystal structure of the AU25A/A46G/C74U mutant xpt-pbuX guanine riboswitch aptamer domain in complex with 2,6-diaminopurine | | Descriptor: | 9H-PURINE-2,6-DIAMINE, COBALT HEXAMMINE(III), U25A/A46G/C74U mutant of the B. subtilis xpt-pbuX guanine riboswitch aptamer domain | | Authors: | Stoddard, C.D, Trausch, J.J, Widmann, J, Marcano, J, Knight, R, Batey, R.T. | | Deposit date: | 2012-05-30 | | Release date: | 2013-02-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Nucleotides Adjacent to the Ligand-Binding Pocket are Linked to Activity Tuning in the Purine Riboswitch.
J.Mol.Biol., 425, 2013
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6C3X
 | | Wild type structure of SiRHP | | Descriptor: | IRON/SULFUR CLUSTER, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Stroupe, M.E. | | Deposit date: | 2018-01-11 | | Release date: | 2018-06-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.542 Å) | | Cite: | The role of extended Fe4S4cluster ligands in mediating sulfite reductase hemoprotein activity.
Biochim. Biophys. Acta, 1866, 2018
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3II7
 | | Crystal structure of the kelch domain of human KLHL7 | | Descriptor: | 1,2-ETHANEDIOL, Kelch-like protein 7 | | Authors: | Chaikuad, A, Thangaratnarajah, C, Cooper, C.D.O, Ugochukwu, E, Muniz, J.R.C, Krojer, T, Sethi, R, Pike, A.C.W, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-07-31 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural basis for Cul3 protein assembly with the BTB-Kelch family of E3 ubiquitin ligases.
J.Biol.Chem., 288, 2013
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1YQ9
 | | Structure of the unready oxidized form of [NiFe] hydrogenase | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, FE3-S4 CLUSTER, GLYCEROL, ... | | Authors: | Volbeda, A, Martin, L, Cavazza, C, Matho, M, Faber, B.W, Roseboom, W, Albracht, S.P, Garcin, E, Rousset, M, Fontecilla-Camps, J.C. | | Deposit date: | 2005-02-01 | | Release date: | 2005-04-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural differences between the ready and unready oxidized states of [NiFe] hydrogenases.
J.Biol.Inorg.Chem., 10, 2005
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1K21
 | | HUMAN THROMBIN-INHIBITOR COMPLEX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, Prothrombin, ... | | Authors: | Stubbs, M.T, Musil, D. | | Deposit date: | 2001-09-26 | | Release date: | 2002-05-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.
J.Mol.Biol., 313, 2001
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8A58
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6CBQ
 | | Crystal structure of QscR bound to agonist S3 | | Descriptor: | (2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide, LuxR family transcriptional regulator | | Authors: | Churchill, M.E.A, Wysoczynski-Horita, C.L. | | Deposit date: | 2018-02-05 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Mechanism of agonism and antagonism of the Pseudomonas aeruginosa quorum sensing regulator QscR with non-native ligands.
Mol. Microbiol., 108, 2018
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6C3Y
 | | Wild type structure of SiRHP | | Descriptor: | IRON/SULFUR CLUSTER, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Stroupe, M.E. | | Deposit date: | 2018-01-11 | | Release date: | 2018-06-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.542 Å) | | Cite: | The role of extended Fe4S4cluster ligands in mediating sulfite reductase hemoprotein activity.
Biochim. Biophys. Acta, 1866, 2018
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1OVU
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3Q3G
 | | Crystal Structure of A-domain in complex with antibody | | Descriptor: | 1,2-ETHANEDIOL, Antibody Heavy chain, Antibody Light Chain, ... | | Authors: | Mahalingam, B, Xiong, J.P, Arnaout, M.A. | | Deposit date: | 2010-12-21 | | Release date: | 2011-11-30 | | Last modified: | 2011-12-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Stable Coordination of the Inhibitory Ca2+ Ion at the Metal Ion-Dependent Adhesion Site in Integrin CD11b/CD18 by an Antibody-Derived Ligand Aspartate: Implications for Integrin Regulation and Structure-Based Drug Design.
J.Immunol., 187, 2011
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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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