2Q9I
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5RWT
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![BU of 5rwt by Molmil](/molmil-images/mine/5rwt) | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z32327641 | Descriptor: | DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1, [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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2ODH
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![BU of 2odh by Molmil](/molmil-images/mine/2odh) | Restriction Endonuclease BCNI in the Absence of DNA | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, R.BcnI | Authors: | Sokolowska, M, Kaus-Drobek, M, Czapinska, H, Tamulaitis, G, Szczepanowski, R.H, Urbanke, K, Siksnys, V, Bochtler, M. | Deposit date: | 2006-12-22 | Release date: | 2007-03-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Monomeric restriction endonuclease BcnI in the apo form and in an asymmetric complex with target DNA. J.Mol.Biol., 369, 2007
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2OUZ
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![BU of 2ouz by Molmil](/molmil-images/mine/2ouz) | Crystal Structure of Estrogen Receptor alpha-lasofoxifene complex | Descriptor: | (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL, Estrogen receptor | Authors: | Vajdos, F.F, Pandit, J. | Deposit date: | 2007-02-12 | Release date: | 2007-05-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The 2.0 A crystal structure of the ER{alpha} ligand-binding domain complexed with lasofoxifene Protein Sci., 16, 2007
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4CBT
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![BU of 4cbt by Molmil](/molmil-images/mine/4cbt) | Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease | Descriptor: | (1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, ZINC ION | Authors: | Burli, R.W, Luckhurst, C.A, Aziz, O, Matthews, K.L, Yates, D, Lyons, K.A, Beconi, M, McAllister, G, Breccia, P, Stott, A.J, Penrose, S.D, Wall, M, Lamers, M, Leonard, P, Mueller, I, Richardson, C.M, Jarvis, R, Stones, L, Hughes, S, Wishart, G, Haughan, A.F, O'Connell, C, Mead, T, McNeil, H, Vann, J, Mangette, J, Maillard, M, Beaumont, V, Munoz-Sanjuan, I, Dominguez, C. | Deposit date: | 2013-10-16 | Release date: | 2013-12-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.03 Å) | Cite: | Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease. J. Med. Chem., 56, 2013
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5RY2
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![BU of 5ry2 by Molmil](/molmil-images/mine/5ry2) | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z19727416 | Descriptor: | (2R)-2-(4-chlorophenoxy)propanamide, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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5RXZ
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![BU of 5rxz by Molmil](/molmil-images/mine/5rxz) | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z19739650 | Descriptor: | (2R)-2-(4-cyanophenoxy)propanamide, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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2QW0
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![BU of 2qw0 by Molmil](/molmil-images/mine/2qw0) | 4-Chlorobenzoyl-CoA Ligase/Synthetase, I303A mutation, bound to 3,4 Dichlorobenzoate | Descriptor: | 3,4-dichlorobenzoate, 4-Chlorobenzoate CoA Ligase | Authors: | Wu, R, Reger, A.S, Cao, J, Gulick, A.M, Dunaway-Mariano, D. | Deposit date: | 2007-08-09 | Release date: | 2007-12-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Rational redesign of the 4-chlorobenzoate binding site of 4-chlorobenzoate: coenzyme a ligase for expanded substrate range. Biochemistry, 46, 2007
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2QVY
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![BU of 2qvy by Molmil](/molmil-images/mine/2qvy) | 4-Chlorobenzoyl-CoA Ligase/Synthetase, I303G mutation, bound to 3,4-Dichlorobenzoate | Descriptor: | 3,4-dichlorobenzoate, 4-Chlorobenzoate CoA Ligase | Authors: | Wu, R, Reger, A.S, Cao, J, Gulick, A.M, Dunaway-Mariano, D. | Deposit date: | 2007-08-09 | Release date: | 2007-12-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Rational redesign of the 4-chlorobenzoate binding site of 4-chlorobenzoate: coenzyme a ligase for expanded substrate range. Biochemistry, 46, 2007
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2QVX
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![BU of 2qvx by Molmil](/molmil-images/mine/2qvx) | 4-Chlorobenzoyl-CoA Ligase/Synthetase, I303G mutation, bound to 3-Chlorobenzoate | Descriptor: | 3-chlorobenzoate, 4-Chlorobenzoate CoA Ligase | Authors: | Wu, R, Reger, A.S, Cao, J, Gulick, A.M, Dunaway-Mariano, D. | Deposit date: | 2007-08-09 | Release date: | 2007-12-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Rational redesign of the 4-chlorobenzoate binding site of 4-chlorobenzoate: coenzyme a ligase for expanded substrate range. Biochemistry, 46, 2007
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2QP2
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![BU of 2qp2 by Molmil](/molmil-images/mine/2qp2) | Structure of a MACPF/perforin-like protein | Descriptor: | CALCIUM ION, Unknown protein | Authors: | Rosado, C.J, Buckle, A.M, Law, R.H.P, Butcher, R.E, Kan, W.T, Bird, C.H, Ung, K, Browne, K.A, Baran, K, Bashtannyk-Puhalovich, T.A, Faux, N.G, Wong, W, Porter, C.J, Pike, R.N, Ellisdon, A.M, Pearce, M.C, Bottomley, S.P, Emsley, J, Smith, A.I, Rossjohn, J, Hartland, E.L, Voskoboinik, I, Trapani, J.A, Bird, P.I, Dunstone, M.A, Whisstock, J.C. | Deposit date: | 2007-07-22 | Release date: | 2007-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A common fold mediates vertebrate defense and bacterial attack Science, 317, 2007
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2QVZ
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![BU of 2qvz by Molmil](/molmil-images/mine/2qvz) | 4-Chlorobenzoyl-CoA Ligase/Synthetase, I303A mutation, bound to 3-Chlorobenzoate | Descriptor: | 3-chlorobenzoate, 4-Chlorobenzoate CoA Ligase/Synthetase | Authors: | Wu, R, Reger, A.S, Cao, J, Gulick, A.M, Dunaway-Mariano, D. | Deposit date: | 2007-08-09 | Release date: | 2007-12-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Rational redesign of the 4-chlorobenzoate binding site of 4-chlorobenzoate: coenzyme a ligase for expanded substrate range. Biochemistry, 46, 2007
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5DWU
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![BU of 5dwu by Molmil](/molmil-images/mine/5dwu) | Beta common receptor in complex with a Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cytokine receptor common subunit beta, Fab - Heavy Chain, ... | Authors: | Dhagat, U, Parker, M.W. | Deposit date: | 2015-09-23 | Release date: | 2015-12-30 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.97 Å) | Cite: | CSL311, a novel, potent, therapeutic monoclonal antibody for the treatment of diseases mediated by the common beta chain of the IL-3, GM-CSF and IL-5 receptors. Mabs, 8, 2016
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4EST
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![BU of 4est by Molmil](/molmil-images/mine/4est) | CRYSTAL STRUCTURE OF THE COVALENT COMPLEX FORMED BY A PEPTIDYL ALPHA,ALPHA-DIFLUORO-BETA-KETO AMIDE WITH PORCINE PANCREATIC ELASTASE AT 1.78-ANGSTROMS RESOLUTION | Descriptor: | CALCIUM ION, ELASTASE, INHIBITOR ACE-ALA-PRO-VAI-DIFLUORO-N-PHENYLETHYLACETAMIDE, ... | Authors: | Takahashi, L.H, Radhakrishnan, R, Rosenfieldjunior, R.E, Meyerjunior, E.F, Trainor, D.A. | Deposit date: | 1989-05-15 | Release date: | 1992-04-15 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystal Structure of the Covalent Complex Formed by a Peptidyl Alpha,Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution J.Am.Chem.Soc., 111, 1989
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4EIE
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![BU of 4eie by Molmil](/molmil-images/mine/4eie) | Crystal structure of cytochrome c6C from Synechococcus sp. PCC 7002 | Descriptor: | CHLORIDE ION, Cytochrome c6, HEME C, ... | Authors: | Krzywda, S, Bialek, W, Zatwarnicki, P, Jaskolski, M, Szczepaniak, A. | Deposit date: | 2012-04-05 | Release date: | 2013-04-10 | Last modified: | 2021-03-10 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Cytochrome c6 and c6C from Synechococcus sp. PCC 7002 - structure and function. To be Published
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5SKU
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![BU of 5sku by Molmil](/molmil-images/mine/5sku) | Crystal Structure of human phosphodiesterase 10 in complex with 3-[4-[2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid | Descriptor: | (2S)-3-(4-{2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}naphthalen-1-yl)-2-methoxypropanoic acid, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Binggeli, A, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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4EID
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![BU of 4eid by Molmil](/molmil-images/mine/4eid) | Crystal structure of cytochrome c6 Q57V mutant from Synechococcus sp. PCC 7002 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c6, HEME C | Authors: | Krzywda, S, Bialek, W, Zatwarnicki, P, Jaskolski, M, Szczepaniak, A. | Deposit date: | 2012-04-05 | Release date: | 2013-04-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Cytochrome c6 and c6C from Synechococcus sp. PCC 7002 - structure and function. To be Published
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4EIC
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3W51
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![BU of 3w51 by Molmil](/molmil-images/mine/3w51) | Tankyrase in complex with 2-hydroxy-4-methylquinoline | Descriptor: | 4-methylquinolin-2-ol, SULFATE ION, Tankyrase-2, ... | Authors: | Jansson, A.E, Larsson, E.A, Nordlund, P.L. | Deposit date: | 2013-01-18 | Release date: | 2013-07-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment-based ligand design of novel potent inhibitors of tankyrases. J.Med.Chem., 56, 2013
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4DG4
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![BU of 4dg4 by Molmil](/molmil-images/mine/4dg4) | Human mesotrypsin-S39Y complexed with bovine pancreatic trypsin inhibitor (BPTI) | Descriptor: | CALCIUM ION, PRSS3 protein, Pancreatic trypsin inhibitor, ... | Authors: | Salameh, M.A, Soares, A.S, Radisky, E.S. | Deposit date: | 2012-01-24 | Release date: | 2012-09-12 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Presence versus absence of hydrogen bond donor Tyr-39 influences interactions of cationic trypsin and mesotrypsin with protein protease inhibitors. Protein Sci., 21, 2012
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3WWR
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![BU of 3wwr by Molmil](/molmil-images/mine/3wwr) | Crystal structure of the human vitamin D receptor ligand binding domain complexed with 1-((((1S,2R,6R,Z)-2,6-dihydroxy-4-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-3-methylenecyclohexyl)oxy)methyl)cyclopropanecarbonitrile | Descriptor: | 1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile, Vitamin D3 receptor | Authors: | Kakuda, S, Takimoto-Kamimura, M. | Deposit date: | 2014-06-27 | Release date: | 2014-12-31 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.18 Å) | Cite: | Synthesis and biological activities of vitamin D3 derivatives with cyanoalkyl side chain at C-2 position. J.Steroid Biochem.Mol.Biol., 148, 2015
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4CRC
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![BU of 4crc by Molmil](/molmil-images/mine/4crc) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide, COAGULATION FACTOR XI, SULFATE ION | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-26 | Release date: | 2015-02-11 | Last modified: | 2015-08-19 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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4CRD
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![BU of 4crd by Molmil](/molmil-images/mine/4crd) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | COAGULATION FACTOR XI, Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate, SULFATE ION | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-26 | Release date: | 2015-02-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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5SYG
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![BU of 5syg by Molmil](/molmil-images/mine/5syg) | Cryo-EM reconstruction of zampanolide-bound microtubule | Descriptor: | (2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Kellogg, E.H, Hejab, N.M.A, Nogales, E. | Deposit date: | 2016-08-11 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Insights into the Distinct Mechanisms of Action of Taxane and Non-Taxane Microtubule Stabilizers from Cryo-EM Structures. J. Mol. Biol., 429, 2017
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4F7T
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![BU of 4f7t by Molmil](/molmil-images/mine/4f7t) | Crystal Structure of HLA-A*2402 Complexed with a Newly Identified Peptide from 2009 H1N1 PB1 (498-505) | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-24 alpha chain, ... | Authors: | Liu, J, Zhang, S, Tan, S, Yi, Y, Wu, B, Zhu, F, Wang, H, Qi, J, Gao, G.F. | Deposit date: | 2012-05-16 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Cross-Allele Cytotoxic T Lymphocyte Responses against 2009 Pandemic H1N1 Influenza A Virus among HLA-A24 and HLA-A3 Supertype-Positive Individuals. J.Virol., 86, 2012
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