7AW3
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![BU of 7aw3 by Molmil](/molmil-images/mine/7aw3) | MerTK kinase domain with type 1 inhibitor from a DNA-encoded library | Descriptor: | 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide, Tyrosine-protein kinase Mer | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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7AW1
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![BU of 7aw1 by Molmil](/molmil-images/mine/7aw1) | MerTK kinase domain in complex with a type 2 inhibitor | Descriptor: | N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
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5FZ6
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![BU of 5fz6 by Molmil](/molmil-images/mine/5fz6) | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment N05859b (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-CARBOXYPIPERIDINE, ... | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | Deposit date: | 2016-03-11 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment N05859B (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) To be Published
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6SGN
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![BU of 6sgn by Molmil](/molmil-images/mine/6sgn) | Crystal structure of monooxygenase RutA complexed with 2,4-dimethoxypyrimidine. | Descriptor: | 2,4-dimethoxypyrimidine, FLAVIN MONONUCLEOTIDE, Pyrimidine monooxygenase RutA | Authors: | Saleem-Batcha, R, Matthews, A, Teufel, R. | Deposit date: | 2019-08-05 | Release date: | 2020-02-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Aminoperoxide adducts expand the catalytic repertoire of flavin monooxygenases. Nat.Chem.Biol., 16, 2020
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5FZK
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![BU of 5fzk by Molmil](/molmil-images/mine/5fzk) | Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment N,3-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-5- carboxamide (N10051a) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Talon, R, Collins, P, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | Deposit date: | 2016-03-14 | Release date: | 2016-04-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with 3D Fragment N,3-Dimethyl-N-(Pyridin-3-Ylmethyl)-1,2-Oxazole-5-Carboxamide (N10051A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) To be Published
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4DN7
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![BU of 4dn7 by Molmil](/molmil-images/mine/4dn7) | CRYSTAL STRUCTURE OF putative ABC transporter, ATP-binding protein from Methanosarcina mazei Go1 | Descriptor: | ABC transporter, ATP-binding protein, PENTAETHYLENE GLYCOL | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Seidel, R, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2012-02-08 | Release date: | 2012-02-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | CRYSTAL STRUCTURE OF putative ABC transporter, ATP-binding protein from Methanosarcina mazei Go1 To be Published
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6LAF
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![BU of 6laf by Molmil](/molmil-images/mine/6laf) | Crystal structure of the core domain of Amuc_1100 from Akkermansia muciniphila | Descriptor: | Amuc_1100, SULFATE ION | Authors: | Wang, J, Xiang, R, Zhang, M, Wang, M. | Deposit date: | 2019-11-12 | Release date: | 2020-08-05 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3.001 Å) | Cite: | The variable oligomeric state of Amuc_1100 from Akkermansia muciniphila. J.Struct.Biol., 212, 2020
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4QI4
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![BU of 4qi4 by Molmil](/molmil-images/mine/4qi4) | Dehydrogenase domain of Myriococcum thermophilum cellobiose dehydrogenase, MtDH | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | Authors: | Tan, T.C, Gandini, R, Sygmund, C, Kittl, R, Haltrich, D, Ludwig, R, Hallberg, B.M, Divne, C. | Deposit date: | 2014-05-30 | Release date: | 2015-07-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis for cellobiose dehydrogenase action during oxidative cellulose degradation. Nat Commun, 6, 2015
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5MU2
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![BU of 5mu2 by Molmil](/molmil-images/mine/5mu2) | ACC1 Fab fragment in complex with CII583-591 (CG10) | Descriptor: | ACC1 Fab fragment heavy chain, ACC1 Fab fragment light chain, synthetic peptide containing the CII583-591 epitope of collagen type II | Authors: | Dobritzsch, D, Holmdahl, R, Ge, C. | Deposit date: | 2017-01-12 | Release date: | 2017-07-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Anti-citrullinated protein antibodies cause arthritis by cross-reactivity to joint cartilage. JCI Insight, 2, 2017
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6SLB
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![BU of 6slb by Molmil](/molmil-images/mine/6slb) | Crystal structure of isomerase PaaG with trans-3,4-didehydroadipyl-CoA | Descriptor: | (~{E})-6-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxidanylidene-hex-3-enoic acid, Enoyl-CoA hydratase/carnithine racemase | Authors: | Saleem-Batcha, R, Spieker, M, Teufel, R. | Deposit date: | 2019-08-19 | Release date: | 2019-12-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structural and Mechanistic Basis of an Oxepin-CoA Forming Isomerase in Bacterial Primary and Secondary Metabolism. Acs Chem.Biol., 14, 2019
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5MU5
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![BU of 5mu5 by Molmil](/molmil-images/mine/5mu5) | Structure of MAf glycosyltransferase from Magnetospirillum magneticum AMB-1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SULFATE ION, ... | Authors: | Sulzenbacher, G, Roig-Zamboni, V, Murat, D, Vincentelli, R, Wu, L.F, Guerardel, Y, Alberto, F. | Deposit date: | 2017-01-12 | Release date: | 2017-11-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Glycosylate and move! The glycosyltransferase Maf is involved in bacterial flagella formation. Environ. Microbiol., 20, 2018
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6SGG
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![BU of 6sgg by Molmil](/molmil-images/mine/6sgg) | Crystal structure of monooxygenase RutA complexed with dioxygen under 1.5 MPa / 15 bars of oxygen pressure. | Descriptor: | FLAVIN MONONUCLEOTIDE, GLYCEROL, OXYGEN MOLECULE, ... | Authors: | Saleem-Batcha, R, Matthews, A, Teufel, R. | Deposit date: | 2019-08-04 | Release date: | 2020-02-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Aminoperoxide adducts expand the catalytic repertoire of flavin monooxygenases. Nat.Chem.Biol., 16, 2020
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6SGL
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![BU of 6sgl by Molmil](/molmil-images/mine/6sgl) | Crystal structure of monooxygenase RutA complexed with Uracil under atmospheric pressure. | Descriptor: | FLAVIN MONONUCLEOTIDE, Pyrimidine monooxygenase RutA, SULFATE ION, ... | Authors: | Saleem-Batcha, R, Matthews, A, Teufel, R. | Deposit date: | 2019-08-05 | Release date: | 2020-02-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Aminoperoxide adducts expand the catalytic repertoire of flavin monooxygenases. Nat.Chem.Biol., 16, 2020
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4ESO
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![BU of 4eso by Molmil](/molmil-images/mine/4eso) | Crystal structure of a putative oxidoreductase protein from Sinorhizobium meliloti 1021 in complex with NADP | Descriptor: | GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative oxidoreductase | Authors: | Ghosh, A, Bhoshle, R, Toro, R, Gizzi, A, Hillerich, B, Seidel, R, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2012-04-23 | Release date: | 2012-05-16 | Method: | X-RAY DIFFRACTION (1.906 Å) | Cite: | Crystal structure of a putative oxidoreductase protein from Sinorhizobium meliloti 1021 in complex with NADP To be Published
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5MRV
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![BU of 5mrv by Molmil](/molmil-images/mine/5mrv) | Crystal structure of human carboxypeptidase O in complex with NvCI | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Carboxypeptidase O, Metallocarboxypeptidase inhibitor, ... | Authors: | Garcia-Pardo, J, Garcia-Guerrero, M.C, Fernandez-Alvarez, R, Lyons, P, Aviles, F.X, Lorenzo, J, Reverter, D. | Deposit date: | 2016-12-27 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.854 Å) | Cite: | Crystal structure and mechanism of human carboxypeptidase O: Insights into its specific activity for acidic residues. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5MU0
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![BU of 5mu0 by Molmil](/molmil-images/mine/5mu0) | ACC1 Fab fragment in complex with citrullinated C1 epitope of CII (IA03) | Descriptor: | IA03 peptide containing the citrullinated C1 epitope of collagen type II,Collagen alpha-1(II) chain,IA03 peptide containing the citrullinated C1 epitope of collagen type II, heavy chain of ACC1 antibody Fab fragment, light chain of ACC1 antibody Fab fragment | Authors: | Dobritzsch, D, Holmdahl, R, Ge, C. | Deposit date: | 2017-01-11 | Release date: | 2017-07-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Anti-citrullinated protein antibodies cause arthritis by cross-reactivity to joint cartilage. JCI Insight, 2, 2017
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5MV3
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![BU of 5mv3 by Molmil](/molmil-images/mine/5mv3) | ACC1 Fab fragment in complex with CII583-591 (CG10) | Descriptor: | heavy chain of ACC1 Fab fragment, light chain of ACC1 Fab fragment, synthetic peptide containing the CII583-591 epitope of collagen type II,Collagen alpha-1(II) chain,synthetic peptide containing the CII583-591 epitope of collagen type II, | Authors: | Dobritzsch, D, Holmdahl, R, Ge, C. | Deposit date: | 2017-01-15 | Release date: | 2017-07-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Anti-citrullinated protein antibodies cause arthritis by cross-reactivity to joint cartilage. JCI Insight, 2, 2017
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7SOK
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![BU of 7sok by Molmil](/molmil-images/mine/7sok) | Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with inhibitor II329 | Descriptor: | (2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid, DI(HYDROXYETHYL)ETHER, NNMT protein | Authors: | Yadav, R, Iyamu, I.D, Huang, R, Noinaj, N. | Deposit date: | 2021-10-31 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with inhibitor II329 To Be Published
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7SS1
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![BU of 7ss1 by Molmil](/molmil-images/mine/7ss1) | The structure of NTMT1 in complex with compound GD433 | Descriptor: | (1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate, N-terminal Xaa-Pro-Lys N-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Yadav, R, Guangping, D, Deng, Y, Huang, R, Noinaj, N. | Deposit date: | 2021-11-09 | Release date: | 2022-11-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of a first-in-class small molecule inhibitor for Protein N-terminal methyltransferases 1/2 To Be Published
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7AI3
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![BU of 7ai3 by Molmil](/molmil-images/mine/7ai3) | |
7AI2
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![BU of 7ai2 by Molmil](/molmil-images/mine/7ai2) | |
2YEN
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![BU of 2yen by Molmil](/molmil-images/mine/2yen) | Solution structure of the skeletal muscle and neuronal voltage gated sodium channel antagonist mu-conotoxin CnIIIC | Descriptor: | Mu-conotoxin CnIIIC | Authors: | Favreau, P, Benoit, E, Hocking, H.G, Carlier, L, D'hoedt, D, Leipold, E, Markgraf, R, Schlumberger, S, Cordova, M.A, Gaertner, H, Paolini-Bertrand, M, Hartley, O, Tytgat, J, Heinemann, S.H, Bertrand, D, Boelens, R, Stocklin, R, Molgo, J. | Deposit date: | 2011-03-28 | Release date: | 2012-02-08 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | A Novel Mu-Conopeptide, Cniiic, Exerts Potent and Preferential Inhibition of Na(V) 1.2/1.4 Channels and Blocks Neuronal Nicotinic Acetylcholine Receptors. Br.J.Pharmacol., 166, 2012
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5FZB
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![BU of 5fzb by Molmil](/molmil-images/mine/5fzb) | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 4-Pyridylthiourea (N06275b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | Descriptor: | 1,2-ETHANEDIOL, 1-pyridin-4-ylthiourea, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | Deposit date: | 2016-03-12 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment 4-Pyridylthiourea (N06275B) (Ligand Modelled Based on Pandda Event Map, Sgc -Diamond I04-1 Fragment Screening) To be Published
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6SL9
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![BU of 6sl9 by Molmil](/molmil-images/mine/6sl9) | |
7AL9
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![BU of 7al9 by Molmil](/molmil-images/mine/7al9) | |