1XBO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1xbo by Molmil](/molmil-images/mine/1xbo) | PTP1B complexed with Isoxazole Carboxylic Acid | Descriptor: | 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Zhao, H, Liu, G, Xin, Z, Serby, M, Pei, Z, Szczepankiewicz, B.G, Hajduk, P.J, Abad-Zapatero, C, Hutchins, C.W, Lubben, T.H, Ballaron, S.J, Hassach, D.L, Kaszubska, W, Rondinone, C.M, Trevillyan, J.M, Jirousek, M.R. | Deposit date: | 2004-08-31 | Release date: | 2004-10-19 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Isoxazole carboxylic acids as protein tyrosine phosphatase 1B (PTP1B) inhibitors. Bioorg.Med.Chem.Lett., 14, 2004
|
|
5QD6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qd6 by Molmil](/molmil-images/mine/5qd6) | Crystal structure of BACE complex with BMC004 | Descriptor: | (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
1C8H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1c8h by Molmil](/molmil-images/mine/1c8h) | |
4YGW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ygw by Molmil](/molmil-images/mine/4ygw) | RNase S in complex with stabilized S peptide | Descriptor: | 1-hydroxypropan-2-one, Ribonuclease A C2, S-peptide: ACE-LYS-GLU-THR-ALA-ALA-HCS-LYS-PHE-GLU-HCS-GLN-HIS-MET-ASP-SER, ... | Authors: | Assem, N, Ferreira, D, Wolan, D.W, Dawson, P.E. | Deposit date: | 2015-02-26 | Release date: | 2015-07-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Acetone-Linked Peptides: A Convergent Approach for Peptide Macrocyclization and Labeling. Angew.Chem.Int.Ed.Engl., 54, 2015
|
|
5QD1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qd1 by Molmil](/molmil-images/mine/5qd1) | Crystal structure of BACE complex with BMC011 | Descriptor: | (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
|
|
1XDC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1xdc by Molmil](/molmil-images/mine/1xdc) | Hydrogen Bonding in Human Manganese Superoxide Dismutase containing 3-Fluorotyrosine | Descriptor: | MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial | Authors: | Ayala, I, Perry, J.J, Szczepanski, J, Cabelli, D.E, Tainer, J.A, Vala, M.T, Nick, H.S, Silverman, D.N. | Deposit date: | 2004-09-05 | Release date: | 2005-03-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Hydrogen bonding in human manganese superoxide dismutase containing 3-fluorotyrosine Biophys.J., 89, 2005
|
|
1X9Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1x9y by Molmil](/molmil-images/mine/1x9y) | The prostaphopain B structure | Descriptor: | cysteine proteinase | Authors: | Filipek, R, Szczepanowski, R, Sabat, A, Potempa, J, Bochtler, M. | Deposit date: | 2004-08-24 | Release date: | 2004-11-23 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Prostaphopain B structure: a comparison of proregion-mediated and staphostatin-mediated protease inhibition. Biochemistry, 43, 2004
|
|
7BES
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bes by Molmil](/molmil-images/mine/7bes) | CryoEM structure of Mycobacterium tuberculosis UMP Kinase (UMPK) in complex with UDP and UTP | Descriptor: | URIDINE 5'-TRIPHOSPHATE, URIDINE-5'-DIPHOSPHATE, Uridylate kinase | Authors: | Bous, J, Trapani, S, Walter, P, Bron, P, Munier-Lehmann, H. | Deposit date: | 2020-12-24 | Release date: | 2022-01-12 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (2.85 Å) | Cite: | Structural basis for the allosteric inhibition of UMP kinase from Gram-positive bacteria, a promising antibacterial target. Febs J., 289, 2022
|
|
2WR2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2wr2 by Molmil](/molmil-images/mine/2wr2) | structure of influenza H2 avian hemagglutinin with avian receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HEMAGGLUTININ, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Liu, J, Stevens, D.J, Haire, L.F, Walker, P.A, Coombs, P.J, Russell, R.J, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2009-08-29 | Release date: | 2009-09-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | From the Cover: Structures of Receptor Complexes Formed by Hemagglutinins from the Asian Influenza Pandemic of 1957. Proc.Natl.Acad.Sci.USA, 106, 2009
|
|
6JYP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6jyp by Molmil](/molmil-images/mine/6jyp) | Crystal structure of uPA_H99Y in complex with 3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide | Descriptor: | 3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide, SULFATE ION, Urokinase-type plasminogen activator | Authors: | Buckley, B, Jiang, L.G, Huang, M.D, Kelso, M, Ranson, M. | Deposit date: | 2019-04-27 | Release date: | 2020-05-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | uPA-HMA To Be Published
|
|
3FDQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fdq by Molmil](/molmil-images/mine/3fdq) | |
1KDH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1kdh by Molmil](/molmil-images/mine/1kdh) | Binary Complex of Murine Terminal Deoxynucleotidyl Transferase with a Primer Single Stranded DNA | Descriptor: | 5'-D(P*(BRU)P*(BRU)P*(BRU)P*(BRU))-3', MAGNESIUM ION, SODIUM ION, ... | Authors: | Delarue, M, Boule, J.B, Lescar, J, Expert-Bezancon, N, Jourdan, N, Sukumar, N, Rougeon, F, Papanicolaou, C. | Deposit date: | 2001-11-13 | Release date: | 2002-05-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structures of a template-independent DNA polymerase: murine terminal deoxynucleotidyltransferase. EMBO J., 21, 2002
|
|
1BWC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1bwc by Molmil](/molmil-images/mine/1bwc) | STRUCTURE OF HUMAN GLUTATHIONE REDUCTASE COMPLEXED with AJOENE INHIBITOR AND SUBVERSIVE SUBSTRATE | Descriptor: | 3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Gallwitz, H, Bonse, S, Martinez-Cruz, A, Schlichting, I, Schumacher, K, Krauth-Siegel, R.L. | Deposit date: | 1998-09-23 | Release date: | 1999-07-20 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Ajoene is an inhibitor and subversive substrate of human glutathione reductase and Trypanosoma cruzi trypanothione reductase: crystallographic, kinetic, and spectroscopic studies. J.Med.Chem., 42, 1999
|
|
2BMC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2bmc by Molmil](/molmil-images/mine/2bmc) | Aurora-2 T287D T288D complexed with PHA-680632 | Descriptor: | (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE, SERINE THREONINE-PROTEIN KINASE 6 | Authors: | Cameron, A.D, Izzo, G, Sagliano, A, Rusconi, L, Storici, P, Fancelli, D, Berta, D, Bindi, S, Catana, C, Forte, B, Giordano, P, Mantegani, S, Meroni, M, Moll, J, Pittala, V, Severino, D, Tonani, R, Varasi, M, Vulpetti, A, Vianello, P. | Deposit date: | 2005-03-11 | Release date: | 2005-03-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Potent and Selective Aurora Inhibitors Identified by the Expansion of a Novel Scaffold for Protein Kinase Inhibition. J.Med.Chem., 48, 2005
|
|
2C5Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2c5y by Molmil](/molmil-images/mine/2c5y) | DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN | Descriptor: | CELL DIVISION PROTEIN KINASE 2, HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM | Authors: | Kontopidis, G, McInnes, C, Pandalaneni, S.R, McNae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M. | Deposit date: | 2005-11-03 | Release date: | 2006-03-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design. Chem.Biol., 13, 2006
|
|
2BGD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2bgd by Molmil](/molmil-images/mine/2bgd) | Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors | Descriptor: | 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, CHLORIDE ION, PHOSPHATE ION, ... | Authors: | Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J. | Deposit date: | 2004-12-21 | Release date: | 2005-05-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
|
|
2WRB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2wrb by Molmil](/molmil-images/mine/2wrb) | the structure of influenza H2 human singapore hemagglutinin with avian receptor | Descriptor: | HEMAGGLUTININ, N-acetyl-alpha-neuraminic acid | Authors: | Liu, J, Stevens, D.J, Haire, L.F, Walker, P.A, Coombs, P.J, Russell, R.J, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2009-09-01 | Release date: | 2009-09-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | From the Cover: Structures of Receptor Complexes Formed by Hemagglutinins from the Asian Influenza Pandemic of 1957. Proc.Natl.Acad.Sci.USA, 106, 2009
|
|
3GHG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ghg by Molmil](/molmil-images/mine/3ghg) | Crystal Structure of Human Fibrinogen | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, A knob, B knob, ... | Authors: | Doolittle, R.F, Kollman, J.M, Sawaya, M.R, Pandi, L, Riley, M. | Deposit date: | 2009-03-03 | Release date: | 2009-05-19 | Last modified: | 2023-05-03 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of human fibrinogen. Biochemistry, 48, 2009
|
|
3FUY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fuy by Molmil](/molmil-images/mine/3fuy) | Structure from the mobile metagenome of Cole Harbour Salt Marsh: Integron Cassette Protein HFX_CASS1 | Descriptor: | Putative integron gene cassette protein, SULFATE ION | Authors: | Sureshan, V, Deshpande, C.N, Harrop, S.J, Kudrytska, M, Koenig, J.E, Evdokimova, E, Osipiuk, J, Edwards, A, Savchenko, A, Joachimiak, A, Doolittle, W.F, Stokes, H.W, Curmi, P.M.G, Mabbutt, B.C, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2009-01-15 | Release date: | 2009-02-24 | Last modified: | 2013-02-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Integron gene cassettes: a repository of novel protein folds with distinct interaction sites Plos One, 8, 2013
|
|
2VU2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2vu2 by Molmil](/molmil-images/mine/2vu2) | Biosynthetic thiolase from Z. ramigera. Complex with S-pantetheine-11- pivalate. | Descriptor: | (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate, ACETYL-COA ACETYLTRANSFERASE, SULFATE ION | Authors: | Kursula, P, Merilainen, G, Schmitz, W, Wierenga, R.K. | Deposit date: | 2008-05-19 | Release date: | 2008-10-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | The Sulfur Atoms of the Substrate Coa and the Catalytic Cysteine are Required for a Productive Mode of Substrate Binding in Bacterial Biosynthetic Thiolase, a Thioester-Dependent Enzyme. FEBS J., 275, 2008
|
|
6IHJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ihj by Molmil](/molmil-images/mine/6ihj) | |
2C7G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2c7g by Molmil](/molmil-images/mine/2c7g) | FprA from Mycobacterium tuberculosis: His57Gln mutant | Descriptor: | 4-OXO-NICOTINAMIDE-ADENINE DINUCLEOTIDE PHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, NADPH-FERREDOXIN REDUCTASE FPRA, ... | Authors: | Pennati, A, Razeto, A, De Rosa, M, Pandini, V, Vanoni, M.A, Aliverti, A, Mattevi, A, Coda, A, Zanetti, G. | Deposit date: | 2005-11-24 | Release date: | 2006-07-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Role of the His57-Glu214 Ionic Couple Located in the Active Site of Mycobacterium Tuberculosis Fpra. Biochemistry, 45, 2006
|
|
3B3M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3b3m by Molmil](/molmil-images/mine/3b3m) | Structure of neuronal NOS heme domain in complex with a inhibitor (+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-ylamino}propan-1-ol | Descriptor: | 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Igarashi, J, Li, H, Poulos, T.L. | Deposit date: | 2007-10-22 | Release date: | 2008-07-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Minimal pharmacophoric elements and fragment hopping, an approach directed at molecular diversity and isozyme selectivity. Design of selective neuronal nitric oxide synthase inhibitors. J.Am.Chem.Soc., 130, 2008
|
|
2CGE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2cge by Molmil](/molmil-images/mine/2cge) | |
1YL9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1yl9 by Molmil](/molmil-images/mine/1yl9) | 3D Solution Structure of [Tyr3]Octreotate derivatives in DMSO | Descriptor: | 3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]METHYL}PROPANAL, [Tyr3]Octreotate | Authors: | Spyroulias, G.A, Galanis, A.S, Petrou, C, Vahliotis, D, Sotiriou, P, Nikolopoulou, A, Nock, B, Maina, T, Cordopatis, P. | Deposit date: | 2005-01-19 | Release date: | 2005-09-20 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | 3D solution structure of [Tyr3]octreotate derivatives in DMSO: structure differentiation of peptide core due to chelate group attachment and biologically active conformation. Med.Chem., 1, 2005
|
|