4AHX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ahx by Molmil](/molmil-images/mine/4ahx) | |
8ATN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8atn by Molmil](/molmil-images/mine/8atn) | Discovery of IRAK4 Inhibitor 38 | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-08-23 | Release date: | 2023-09-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.171 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
|
|
2P3T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2p3t by Molmil](/molmil-images/mine/2p3t) | |
2MAY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2may by Molmil](/molmil-images/mine/2may) | |
2M0E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2m0e by Molmil](/molmil-images/mine/2m0e) | |
1WN5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1wn5 by Molmil](/molmil-images/mine/1wn5) | Crystal Structure of Blasticidin S Deaminase (BSD) Complexed with Cacodylic Acid | Descriptor: | Blasticidin-S deaminase, CACODYLATE ION, ZINC ION | Authors: | Kumasaka, T, Yamamoto, M, Furuichi, M, Nakasako, M, Kimura, M, Yamaguchi, I, Ueki, T. | Deposit date: | 2004-07-27 | Release date: | 2005-10-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of blasticidin S deaminase (BSD): implications for dynamic properties of catalytic zinc J.Biol.Chem., 282, 2007
|
|
2LY6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ly6 by Molmil](/molmil-images/mine/2ly6) | Refined solution structure of recombinant brazzein at low temperature | Descriptor: | Defensin-like protein | Authors: | Cornilescu, C.C, Cornilescu, G, Tonelli, M, Markley, J.L, Assadi-Porter, F.M. | Deposit date: | 2012-09-12 | Release date: | 2012-10-17 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Temperature-dependent conformational change affecting Tyr11 and sweetness loops of brazzein. Proteins, 81, 2013
|
|
4G1P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g1p by Molmil](/molmil-images/mine/4g1p) | Structural and Mechanistic Basis of Substrate Recognition by Novel Di-peptidase Dug1p From Saccharomyces cerevisiae | Descriptor: | CYSTEINE, Cys-Gly metallodipeptidase DUG1, GLYCINE, ... | Authors: | Singh, A.K, Singh, M, Pandya, V.K, Singh, V, Mittal, M, Kumaran, S. | Deposit date: | 2012-07-11 | Release date: | 2013-07-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.547 Å) | Cite: | Structural and Mechanistic Basis of Substrate Recognition by Novel Di-peptidase Dug1p From Saccromyces cerevesiae To be published
|
|
1KXV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1kxv by Molmil](/molmil-images/mine/1kxv) | Camelid VHH Domains in Complex with Porcine Pancreatic alpha-Amylase | Descriptor: | ALPHA-AMYLASE, PANCREATIC, CAMELID VHH DOMAIN CAB10 | Authors: | Desmyter, A, Spinelli, S, Payan, F, Lauwereys, M, Wyns, L, Muyldermans, S, Cambillau, C. | Deposit date: | 2002-02-01 | Release date: | 2002-06-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Three camelid VHH domains in complex with porcine pancreatic alpha-amylase. Inhibition and versatility of binding topology. J.Biol.Chem., 277, 2002
|
|
2J6Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2j6y by Molmil](/molmil-images/mine/2j6y) | Structural and Functional Characterisation of partner switching regulating the environmental stress response in Bacillus subtilis | Descriptor: | PHOSPHOSERINE PHOSPHATASE RSBU | Authors: | Hardwick, S.W, Pane-Farre, J, Delumeau, O, Marles-Wright, J, Murray, J.W, Hecker, M, Lewis, R.J. | Deposit date: | 2006-10-05 | Release date: | 2007-02-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural and functional characterization of partner switching regulating the environmental stress response in Bacillus subtilis. J. Biol. Chem., 282, 2007
|
|
2ICK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ick by Molmil](/molmil-images/mine/2ick) | Human isopentenyl diphophate isomerase complexed with substrate analog | Descriptor: | DIMETHYLALLYL DIPHOSPHATE, Isopentenyl-diphosphate delta isomerase, MANGANESE (II) ION | Authors: | Zheng, W, Bartlam, M, Rao, Z. | Deposit date: | 2006-09-12 | Release date: | 2007-03-20 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | The crystal structure of human isopentenyl diphosphate isomerase at 1.7 A resolution reveals its catalytic mechanism in isoprenoid biosynthesis J.Mol.Biol., 366, 2007
|
|
4AF2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4af2 by Molmil](/molmil-images/mine/4af2) | C61S mutant of thiol peroxidase form E. coli. | Descriptor: | THIOL PEROXIDASE | Authors: | Beckham, K.S.H, Roe, A.J, Byron, O, Gabrielsen, M. | Deposit date: | 2012-01-16 | Release date: | 2012-05-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | The Structure of an Orthorhombic Crystal Form of a `Forced Reduced' Thiol Peroxidase Reveals Lattice Formation Aided by the Presence of the Affinity Tag Acta Crystallogr.,Sect.F, 68, 2012
|
|
4AEL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ael by Molmil](/molmil-images/mine/4ael) | PDE10A in complex with the inhibitor AZ5 | Descriptor: | 2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE-3-CARBONITRILE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ... | Authors: | Bauer, U, Giordanetto, F, Bauer, M, OMahony, G, Johansson, K.E, Knecht, W, Hartleib-Geschwindner, J, Toppner Carlsson, E, Enroth, C, Sjogren, T. | Deposit date: | 2012-01-11 | Release date: | 2012-01-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of 4-Hydroxy-1,6-Naphthyridine-3-Carbonitrile Derivatives as Novel Pde10A Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
|
|
4G5R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g5r by Molmil](/molmil-images/mine/4g5r) | Structure of LGN GL4/Galphai3 complex | Descriptor: | CITRIC ACID, G-protein-signaling modulator 2, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Jia, M, Li, J, Zhu, J, Wen, W, Zhang, M, Wang, W. | Deposit date: | 2012-07-18 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.481 Å) | Cite: | Crystal Structures of the scaffolding protein LGN reveal the general mechanism by which GoLoco binding motifs inhibit the release of GDP from Galphai subunits in G-coupled heterotrimeric proteins To be Published
|
|
4G6M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g6m by Molmil](/molmil-images/mine/4g6m) | |
4G2R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g2r by Molmil](/molmil-images/mine/4g2r) | Crystal Structure of the carboxyltransferase subunit of ACC (AccD6) in complex with inhibitor haloxyfop from Mycobacterium tuberculosis | Descriptor: | (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid, AccD6, Carboxyltransferase beta-subunit of Acyl-CoA Carboxylase | Authors: | Reddy, M.C.M, Bruning, J.B, Thurman, C, Sherekar, M, Valluru, S, Ehrenfeld, H, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2012-07-12 | Release date: | 2014-02-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structure, Activity, and Inhibition of the Carboxyltransferase beta-Subunit of Acetyl Coenzyme A Carboxylase (AccD6) from Mycobacterium tuberculosis. Antimicrob.Agents Chemother., 58, 2014
|
|
4AN1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4an1 by Molmil](/molmil-images/mine/4an1) | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-4 | Descriptor: | (2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide, GLYCEROL, PROLYL ENDOPEPTIDASE | Authors: | Kaszuba, K, Rog, T, Danne, R, Canning, P, Fulop, V, Juhasz, T, Szeltner, Z, St-Pierre, J.F, Garcia-Horsman, A, Mannisto, P.T, Karttunen, M, Hokkanen, J, Bunker, A. | Deposit date: | 2012-03-14 | Release date: | 2012-05-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular Dynamics, Crystallography and Mutagenesis Studies on the Substrate Gating Mechanism of Prolyl Oligopeptidase. Biochimie, 94, 2012
|
|
4AI3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ai3 by Molmil](/molmil-images/mine/4ai3) | |
2IVN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ivn by Molmil](/molmil-images/mine/2ivn) | Structure of UP1 protein | Descriptor: | GLYCEROL, MAGNESIUM ION, O-SIALOGLYCOPROTEIN ENDOPEPTIDASE, ... | Authors: | Hecker, A, Leulliot, N, Graille, M, Dorlet, P, Quevillon-Cheruel, S, Ulryck, N, Van Tilbeurgh, H, Forterre, P. | Deposit date: | 2006-06-14 | Release date: | 2007-07-31 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | An Archaeal Orthologue of the Universal Protein Kae1 is an Iron Metalloprotein which Exhibits Atypical DNA-Binding Properties and Apurinic-Endonuclease Activity in Vitro. Nucleic Acids Res., 35, 2007
|
|
2J4F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2j4f by Molmil](/molmil-images/mine/2j4f) | Torpedo acetylcholinesterase - Hg heavy-atom derivative | Descriptor: | ACETYLCHOLINESTERASE, MERCURY (II) ION | Authors: | Kreimer, D.I, Dolginova, E.A, Raves, M, Sussman, J.L, Silman, I, Weiner, L. | Deposit date: | 2006-08-30 | Release date: | 2006-09-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A Metastable State of Torpedo Californica Acetylcholinesterase Generated by Modification with Organomercurials Biochemistry, 33, 1994
|
|
2J6A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2j6a by Molmil](/molmil-images/mine/2j6a) | Structure of S. cerevisiae Trm112 protein, a methyltransferase activator | Descriptor: | 1,2-ETHANEDIOL, PROTEIN TRM112, ZINC ION | Authors: | Heurgue-Hamard, V, Graille, M, Scrima, N, Ulryck, N, Champ, S, Van Tilbeurgh, H, Buckingham, R.H. | Deposit date: | 2006-09-27 | Release date: | 2006-09-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Zinc Finger Protein Ynr046W is Plurifunctional and a Component of the Erf1 Methyltransferase in Yeast. J.Biol.Chem., 281, 2006
|
|
4A8N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4a8n by Molmil](/molmil-images/mine/4a8n) | Protein crystallization and microgravity: glucose isomerase crystals grown during the PCDF-PROTEIN mission | Descriptor: | COBALT (II) ION, GLYCEROL, XYLOSE ISOMERASE | Authors: | Decanniere, K, Patino-Lopez, L.-D, Sleutel, M, Evrard, C, Van De Weerdt, C, Haumont, E, Gavira, J.A, Otalora, F, Maes, D. | Deposit date: | 2011-11-21 | Release date: | 2012-02-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Protein Crystallization and Microgravity: Glucose Isomerase Crystals Grown During the Pcdf-Protein Mission To be Published
|
|
4ADM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4adm by Molmil](/molmil-images/mine/4adm) | Crystal structure of Rv1098c in complex with meso-tartrate | Descriptor: | FUMARATE HYDRATASE CLASS II, GLYCEROL, S,R MESO-TARTARIC ACID | Authors: | Mechaly, A.E, Haouz, A, Miras, I, Weber, P, Shepard, W, Cole, S, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2011-12-27 | Release date: | 2012-04-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Conformational Changes Upon Ligand Binding in the Essential Class II Fumarase Rv1098C from Mycobacterium Tuberculosis. FEBS Lett., 586, 2012
|
|
2PE1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pe1 by Molmil](/molmil-images/mine/2pe1) | CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX | Descriptor: | 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ... | Authors: | Whitlow, M, Adler, M. | Deposit date: | 2007-04-01 | Release date: | 2007-06-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity. Bioorg.Med.Chem.Lett., 17, 2007
|
|
4AOR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4aor by Molmil](/molmil-images/mine/4aor) | Cationic trypsin in complex with the Spinacia oleracea trypsin inhibitor III (SOTI-III) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CATIONIC TRYPSIN, ... | Authors: | Schmelz, S, Glotzbach, B, Reinwarth, M, Christmann, A, Kolmar, H, Heinz, D.W. | Deposit date: | 2012-03-29 | Release date: | 2013-01-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Structural Characterization of Spinacia Oleracea Trypsin Inhibitor III (Soti-III) Acta Crystallogr.,Sect.D, 69, 2013
|
|