1RD4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1rd4 by Molmil](/molmil-images/mine/1rd4) | An allosteric inhibitor of LFA-1 bound to its I-domain | Descriptor: | 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE, Integrin alpha-L | Authors: | Crump, M.P, Ceska, T.A, Spyracopoulos, L, Henry, A, Archibald, S.C, Alexander, R, Taylor, R.J, Findlow, S.C, O'Connell, J, Robinson, M.K, Shock, A. | Deposit date: | 2003-11-05 | Release date: | 2004-03-30 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of an allosteric inhibitor of LFA-1 bound to the I-domain studied by crystallography, NMR, and calorimetry Biochemistry, 43, 2004
|
|
4K5A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4k5a by Molmil](/molmil-images/mine/4k5a) | Co-crystallization with conformation-specific designed ankyrin repeat proteins explains the conformational flexibility of BCL-W | Descriptor: | Bcl-2-like protein 2, Designed Ankyrin Repeat Protein 013_D12 | Authors: | Schilling, J, Schoeppe, J, Sauer, E, Plueckthun, A. | Deposit date: | 2013-04-14 | Release date: | 2014-04-16 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Co-Crystallization with Conformation-Specific Designed Ankyrin Repeat Proteins Explains the Conformational Flexibility of BCL-W J.Mol.Biol., 426, 2014
|
|
5VIH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vih by Molmil](/molmil-images/mine/5vih) | Crystal structure of GluN1/GluN2A NMDA receptor agonist binding domains with glycine and antagonist, 4-fluorophenyl-ACEPC | Descriptor: | 5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCINE, ... | Authors: | Mou, T.-C, Conti, P, Pinto, A, Tamborini, L, Sprang, S.R, Hansen, K.B. | Deposit date: | 2017-04-16 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis of subunit selectivity for competitive NMDA receptor antagonists with preference for GluN2A over GluN2B subunits. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
2HAS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2has by Molmil](/molmil-images/mine/2has) | Crystal structure of VDR LBD in complex with 2alpha-(1-propoxy) calcitriol | Descriptor: | 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3, Vitamin D3 receptor | Authors: | Hourai, S, Rochel, N, Moras, D. | Deposit date: | 2006-06-13 | Release date: | 2006-08-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem., 49, 2006
|
|
2HB8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hb8 by Molmil](/molmil-images/mine/2hb8) | Crystal structure of VDR LBD in complex with 2alpha-methyl calcitriol | Descriptor: | 2ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3, Vitamin D3 receptor | Authors: | Hourai, S, Rochel, N, Moras, D. | Deposit date: | 2006-06-14 | Release date: | 2006-08-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem., 49, 2006
|
|
1MF0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1mf0 by Molmil](/molmil-images/mine/1mf0) | Structure of the Recombinant Mouse-Muscle Adenylosuccinate Synthetase Complexed with AMP, GDP, HPO4(2-), and Mg(2+) | Descriptor: | ADENOSINE MONOPHOSPHATE, Adenylosuccinate Synthetase, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Iancu, C.V, Borza, T, Fromm, H.J, Honzatko, R.B. | Deposit date: | 2002-08-09 | Release date: | 2002-10-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Feedback inhibition and product complexes of recombinant mouse muscle adenylosuccinate synthetase. J.Biol.Chem., 277, 2002
|
|
5VIJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vij by Molmil](/molmil-images/mine/5vij) | Crystal structure of GluN1/GluN2A NMDA receptor agonist binding domains with glycine and antagonist, 4-bromophenyl-ACEPC | Descriptor: | 5-[(2R)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid, GLYCINE, Glutamate receptor ionotropic, ... | Authors: | Mou, T.-C, Conti, P, Pinto, A, Tamborini, L, Sprang, S.R, Hansen, K.B. | Deposit date: | 2017-04-16 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.105 Å) | Cite: | Structural basis of subunit selectivity for competitive NMDA receptor antagonists with preference for GluN2A over GluN2B subunits. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5FIT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fit by Molmil](/molmil-images/mine/5fit) | FHIT-SUBSTRATE ANALOG | Descriptor: | FRAGILE HISTIDINE TRIAD PROTEIN, PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | Authors: | Lima, C.D, Klein, M.G, Hendrickson, W.A. | Deposit date: | 1997-09-25 | Release date: | 1998-03-25 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based analysis of catalysis and substrate definition in the HIT protein family. Science, 278, 1997
|
|
2QTG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2qtg by Molmil](/molmil-images/mine/2qtg) | Crystal Structure of Arabidopsis thaliana 5'-Methylthioadenosine nucleosidase in complex with 5'-methylthiotubercidin | Descriptor: | 1,2-ETHANEDIOL, 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, 5'-methylthioadenosine nucleosidase | Authors: | Siu, K.K.W, Howell, P.L. | Deposit date: | 2007-08-02 | Release date: | 2008-04-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Molecular determinants of substrate specificity in plant 5'-methylthioadenosine nucleosidases. J.Mol.Biol., 378, 2008
|
|
2UYD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2uyd by Molmil](/molmil-images/mine/2uyd) | Crystal structure of the SmHasA mutant H83A | Descriptor: | ACETATE ION, HEMOPHORE HASA, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Czjzek, M, Caillet-Saguy, C, Fournelle, A, Guigliarelli, B, Izadi-Pruneyre, N, Lecroisey, A. | Deposit date: | 2007-04-04 | Release date: | 2007-12-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Deciphering the Structural Role of Histidine 83 for Heme Binding in Hemophore Hasa. J.Biol.Chem., 283, 2008
|
|
5VII
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vii by Molmil](/molmil-images/mine/5vii) | Crystal structure of GluN1/GluN2A NMDA receptor agonist binding domains with glycine and antagonist, 4-(3-fluoropropyl)phenyl-ACEPC | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-[(2R)-2-amino-2-carboxyethyl]-1-[4-(3-fluoropropyl)phenyl]-1H-pyrazole-3-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | Authors: | Mou, T.-C, Conti, P, Pinto, A, Tamborini, L, Sprang, S.R, Hansen, K.B. | Deposit date: | 2017-04-16 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | Structural basis of subunit selectivity for competitive NMDA receptor antagonists with preference for GluN2A over GluN2B subunits. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
2HAM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ham by Molmil](/molmil-images/mine/2ham) | Crystal structure of VDR LBD complexed to 2alpha-propyl-calcitriol | Descriptor: | 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3, Vitamin D3 receptor | Authors: | Hourai, S, Rochel, N, Moras, D. | Deposit date: | 2006-06-13 | Release date: | 2006-08-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem., 49, 2006
|
|
2HAR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2har by Molmil](/molmil-images/mine/2har) | Crystal structure of VDR LBD in complex with 2 alpha-(3-hydroxy-1-propoxy) calcitriol | Descriptor: | 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3, Vitamin D3 receptor | Authors: | Hourai, S, Rochel, N, Moras, D. | Deposit date: | 2006-06-13 | Release date: | 2006-08-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem., 49, 2006
|
|
2Y57
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2y57 by Molmil](/molmil-images/mine/2y57) | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 4) | Descriptor: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | Deposit date: | 2011-01-12 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis. J.Am.Chem.Soc., 133, 2011
|
|
3M5Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3m5q by Molmil](/molmil-images/mine/3m5q) | 0.93 A Structure of Manganese-Bound Manganese Peroxidase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GLYCEROL, ... | Authors: | Sundaramoorthy, M, Gold, M.H, Poulos, T.L. | Deposit date: | 2010-03-12 | Release date: | 2010-04-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (0.93 Å) | Cite: | Ultrahigh (0.93A) resolution structure of manganese peroxidase from Phanerochaete chrysosporium: implications for the catalytic mechanism. J.Inorg.Biochem., 104, 2010
|
|
2Y54
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2y54 by Molmil](/molmil-images/mine/2y54) | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Fragment 1) | Descriptor: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | Deposit date: | 2011-01-12 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.65 Å) | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis. J.Am.Chem.Soc., 133, 2011
|
|
2Y56
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2y56 by Molmil](/molmil-images/mine/2y56) | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 3) | Descriptor: | CHLORIDE ION, GLYCEROL, SOLUBLE ACETYLCHOLINE RECEPTOR, ... | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | Deposit date: | 2011-01-12 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.59 Å) | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis. J.Am.Chem.Soc., 133, 2011
|
|
2GGL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ggl by Molmil](/molmil-images/mine/2ggl) | |
3M8M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3m8m by Molmil](/molmil-images/mine/3m8m) | 1.05 A Structure of Manganese-free Manganese Peroxidase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GLYCEROL, ... | Authors: | Sundaramoorthy, M, Gold, M.H, Poulos, T.L. | Deposit date: | 2010-03-18 | Release date: | 2010-04-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Ultrahigh (0.93A) resolution structure of manganese peroxidase from Phanerochaete chrysosporium: implications for the catalytic mechanism. J.Inorg.Biochem., 104, 2010
|
|
3C6O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3c6o by Molmil](/molmil-images/mine/3c6o) | |
2HB7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hb7 by Molmil](/molmil-images/mine/2hb7) | Crystal structure of VDR LBD in complex with 2alpha(3-hydroxy-1-propyl) calcitriol | Descriptor: | 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3, Vitamin D3 receptor | Authors: | Hourai, S, Rochel, N, Moras, D. | Deposit date: | 2006-06-14 | Release date: | 2006-08-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Probing a Water Channel near the A-Ring of Receptor-Bound 1alpha,25-Dihydroxyvitamin D3 with Selected 2alpha-Substituted Analogues J.Med.Chem., 49, 2006
|
|
5IJX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ijx by Molmil](/molmil-images/mine/5ijx) | |
4OYX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4oyx by Molmil](/molmil-images/mine/4oyx) | Human solAC Complexed with AMPCPP | Descriptor: | Adenylate cyclase type 10, CALCIUM ION, CHLORIDE ION, ... | Authors: | Vinkovic, M. | Deposit date: | 2014-02-13 | Release date: | 2014-04-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket. Chemmedchem, 9, 2014
|
|
2ZLA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zla by Molmil](/molmil-images/mine/2zla) | 2-Substituted-16-ene-22-thia-1alpha,25-dihydroxy-26,27-dimethyl-19-norvitamin D3 analogs: Synthesis, biological evaluation and crystal structure | Descriptor: | (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol, Coactivator peptide DRIP, Vitamin D3 receptor | Authors: | Shimizu, M, Miyamoto, Y, Nakabayashi, M, Masuno, H, Ikura, T, Ito, N. | Deposit date: | 2008-04-04 | Release date: | 2008-06-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 2-Substituted-16-ene-22-thia-1alpha,25-dihydroxy-26,27-dimethyl-19-norvitamin D3 analogs: Synthesis, biological evaluation, and crystal structure Bioorg.Med.Chem., 16, 2008
|
|
5E5F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5e5f by Molmil](/molmil-images/mine/5e5f) | |