4UMQ
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![BU of 4umq by Molmil](/molmil-images/mine/4umq) | Structure of MELK in complex with inhibitors | Descriptor: | 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-20 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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4UMU
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![BU of 4umu by Molmil](/molmil-images/mine/4umu) | Structure of MELK in complex with inhibitors | Descriptor: | (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-21 | Release date: | 2014-10-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structure-Based Design of Type II Inhibitors Applied to Maternal Embryonic Leucine Zipper Kinase. Acs Med.Chem.Lett., 6, 2015
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6ME3
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![BU of 6me3 by Molmil](/molmil-images/mine/6me3) | XFEL crystal structure of human melatonin receptor MT1 in complex with 2-phenylmelatonin | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide, OLEIC ACID, ... | Authors: | Stauch, B, Johansson, L.C, McCorvy, J.D, Patel, N, Han, G.W, Gati, C, Batyuk, A, Ishchenko, A, Brehm, W, White, T.A, Michaelian, N, Madsen, C, Zhu, L, Grant, T.D, Grandner, J.M, Olsen, R.H.J, Tribo, A.R, Weierstall, U, Roth, B.L, Katritch, V, Liu, W, Cherezov, V. | Deposit date: | 2018-09-05 | Release date: | 2019-04-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis of ligand recognition at the human MT1melatonin receptor. Nature, 569, 2019
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6ME5
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![BU of 6me5 by Molmil](/molmil-images/mine/6me5) | XFEL crystal structure of human melatonin receptor MT1 in complex with agomelatine | Descriptor: | OLEIC ACID, chimera protein of Melatonin receptor type 1A and GlgA glycogen synthase, ~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide | Authors: | Stauch, B, Johansson, L.C, McCorvy, J.D, Patel, N, Han, G.W, Gati, C, Batyuk, A, Ishchenko, A, Brehm, W, White, T.A, Michaelian, N, Madsen, C, Zhu, L, Grant, T.D, Grandner, J.M, Olsen, R.H.J, Tribo, A.R, Weierstall, U, Roth, B.L, Katritch, V, Liu, W, Cherezov, V. | Deposit date: | 2018-09-05 | Release date: | 2019-04-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis of ligand recognition at the human MT1melatonin receptor. Nature, 569, 2019
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8DFY
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![BU of 8dfy by Molmil](/molmil-images/mine/8dfy) | Crystal structure of Human BTN2A1 Ectodomain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Butyrophilin subfamily 2 member A1, ... | Authors: | Fulford, T.S, Soliman, C, Castle, R.G, Rigau, M, Ruan, Z, Dolezal, O, Seneviratna, R, Brown, H.G, Hanssen, E, Hammet, A, Li, S, Redmond, S.J, Chung, A, Gorman, M.A, Parker, M.W, Patel, O, Peat, T.S, Newman, J, Behren, A, Gherardin, N.A, Godfrey, D.I, Uldrich, A.P. | Deposit date: | 2022-06-22 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.552 Å) | Cite: | Vgamma9-Vdelta2 T cells recognize butyrophilin 2A1 and 3A1 heteromers To Be Published
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8DFX
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![BU of 8dfx by Molmil](/molmil-images/mine/8dfx) | Crystal structure of Human BTN2A1-BTN3A1 Ectodomain Complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Butyrophilin subfamily 2 member A1, Butyrophilin subfamily 3 member A1 | Authors: | Fulford, T.S, Soliman, C, Castle, R.G, Rigau, M, Ruan, Z, Dolezal, O, Seneviratna, R, Brown, H.G, Hanssen, E, Hammet, A, Li, S, Redmond, S.J, Chung, A, Gorman, M.A, Parker, M.W, Patel, O, Peat, T.S, Newman, J, Behren, A, Gherardin, N.A, Godfrey, D.I, Uldrich, A.P. | Deposit date: | 2022-06-22 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (5.55 Å) | Cite: | Vgamma9-Vdelta2 T cells recognize butyrophilin 2A1 and 3A1 heteromers To Be Published
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8DFW
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![BU of 8dfw by Molmil](/molmil-images/mine/8dfw) | Crystal Structure of Human BTN2A1 in Complex With Vgamma9-Vdelta2 T Cell Receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Butyrophilin subfamily 2 member A1, ... | Authors: | Fulford, T.S, Soliman, C, Castle, R.G, Rigau, M, Ruan, Z, Dolezal, O, Seneviratna, R, Brown, H.G, Hanssen, E, Hammet, A, Li, S, Redmond, S.J, Chung, A, Gorman, M.A, Parker, M.W, Patel, O, Peat, T.S, Newman, J, Behren, A, Gherardin, N.A, Godfrey, D.I, Uldrich, A.P. | Deposit date: | 2022-06-22 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Vgamma9-Vdelta2 T cells recognize butyrophilin 2A1 and 3A1 heteromers To Be Published
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4UMP
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![BU of 4ump by Molmil](/molmil-images/mine/4ump) | Structure of MELK in complex with inhibitors | Descriptor: | 3-(isoquinolin-7-yl)prop-2-yn-1-ol, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-20 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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4UMR
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![BU of 4umr by Molmil](/molmil-images/mine/4umr) | Structure of MELK in complex with inhibitors | Descriptor: | 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-20 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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7POG
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![BU of 7pog by Molmil](/molmil-images/mine/7pog) | High-resolution structure of native toxin A from Clostridioides difficile | Descriptor: | Toxin A, ZINC ION | Authors: | Boesen, T, Joergensen, R, Aminzadeh, A, Engelbrecht Larsen, C. | Deposit date: | 2021-09-08 | Release date: | 2021-12-08 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (2.83 Å) | Cite: | High-resolution structure of native toxin A from Clostridioides difficile. Embo Rep., 23, 2022
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4JWY
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![BU of 4jwy by Molmil](/molmil-images/mine/4jwy) | GluN2D ligand-binding core in complex with propyl-NHP5G | Descriptor: | (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid, Glutamate receptor ionotropic, NMDA 2D | Authors: | Hansen, K.B, Tajima, N, Risgaard, R, Perszyk, R.E, Jorgensen, L, Vance, K.M, Ogden, K.K, Clausen, R.P, Furukawa, H, Traynelis, S.F. | Deposit date: | 2013-03-27 | Release date: | 2013-05-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural determinants of agonist efficacy at the glutamate binding site of N-methyl-d-aspartate receptors. Mol.Pharmacol., 84, 2013
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8RQF
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![BU of 8rqf by Molmil](/molmil-images/mine/8rqf) | Cryo-EM structure of human NTCP-Bulevirtide complex | Descriptor: | Fab-specific nanobody, Heavy chain of Fab3, Light chain of Fab3, ... | Authors: | Liu, H, Zakrzewicz, D, Nosol, K, Irobalieva, R.N, Mukherjee, S, Bang-Soerensen, R, Goldmann, N, Kunz, S, Rossi, L, Kossiakoff, A.A, Urban, S, Glebe, D, Geyer, J, Locher, K.P. | Deposit date: | 2024-01-18 | Release date: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.41 Å) | Cite: | Cryo-EM structure of human NTCP-Bulevirtide complex To Be Published
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4JWX
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![BU of 4jwx by Molmil](/molmil-images/mine/4jwx) | GluN2A ligand-binding core in complex with propyl-NHP5G | Descriptor: | (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid, GluN2A | Authors: | Hansen, K.B, Tajima, N, Risgaard, R, Perszyk, R.E, Jorgensen, L, Vance, K.M, Ogden, K.K, Clausen, R.P, Furukawa, H, Traynelis, S.F. | Deposit date: | 2013-03-27 | Release date: | 2013-05-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural determinants of agonist efficacy at the glutamate binding site of N-methyl-d-aspartate receptors. Mol.Pharmacol., 84, 2013
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6ODL
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![BU of 6odl by Molmil](/molmil-images/mine/6odl) | Crystal structure of GluN2A agonist binding domain with 4-butyl-(S)-CCG-IV | Descriptor: | (1S,2R)-2-[(S)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid, Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, ... | Authors: | Mou, T.C, Clausen, R.P, Sprang, S.R, Hansen, K.B. | Deposit date: | 2019-03-26 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Stereoselective synthesis of novel 2'-(S)-CCG-IV analogues as potent NMDA receptor agonists. Eur.J.Med.Chem., 212, 2021
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7ZYI
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![BU of 7zyi by Molmil](/molmil-images/mine/7zyi) | Structure of the human sodium/bile acid cotransporter (NTCP) in complex with Fab and nanobody | Descriptor: | CHOLESTEROL, GLYCOCHENODEOXYCHOLIC ACID, Nanobody, ... | Authors: | Liu, H, Irobalieva, R.N, Bang-Sorensen, R, Nosol, K, Mukherjee, S, Agrawal, P, Stieger, B, Kossiakoff, A.A, Locher, K.P. | Deposit date: | 2022-05-24 | Release date: | 2022-07-13 | Last modified: | 2022-08-10 | Method: | ELECTRON MICROSCOPY (2.88 Å) | Cite: | Structure of human NTCP reveals the basis of recognition and sodium-driven transport of bile salts into the liver. Cell Res., 32, 2022
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1AEN
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![BU of 1aen by Molmil](/molmil-images/mine/1aen) | SPECIFICITY OF LIGAND BINDING TO A BURIED POLAR CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE (2-AMINO-5-METHYLTHIAZOLE) | Descriptor: | 2-AMINO-5-METHYLTHIAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Musah, R.A, Jensen, G.M, Bunte, S.W, Rosenfeld, R, Mcree, D.E, Goodin, D.B. | Deposit date: | 1997-02-25 | Release date: | 1997-09-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein. J.Mol.Biol., 315, 2002
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1AEQ
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![BU of 1aeq by Molmil](/molmil-images/mine/1aeq) | VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (2-ETHYLIMIDAZOLE) | Descriptor: | 2-ETHYLIMIDAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Musah, R.A, Jensen, G.M, Bunte, S.W, Rosenfeld, R, Mcree, D.E, Goodin, D.B. | Deposit date: | 1997-02-25 | Release date: | 1997-09-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein. J.Mol.Biol., 315, 2002
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1AEO
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![BU of 1aeo by Molmil](/molmil-images/mine/1aeo) | SPECIFICITY OF LIGAND BINDING TO A BURIED POLAR CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE (2-AMINOPYRIDINE) | Descriptor: | 2-AMINOPYRIDINE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Musah, R.A, Jensen, G.M, Bunte, S.W, Rosenfeld, R, Mcree, D.E, Goodin, D.B. | Deposit date: | 1997-02-25 | Release date: | 1997-09-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein. J.Mol.Biol., 315, 2002
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5XMX
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![BU of 5xmx by Molmil](/molmil-images/mine/5xmx) | Co-crystal structure of Inhibitor compound in complex with human PPARdelta LBD | Descriptor: | (E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid, Peroxisome proliferator-activated receptor delta | Authors: | Lakshminarasimhan, A, Rani, S.T, Senaiar, R.S, Krishnamurthy, N. | Deposit date: | 2017-05-16 | Release date: | 2018-05-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Novel highly selective peroxisome proliferator-activated receptor delta (PPAR delta) modulators with pharmacokinetic properties suitable for once-daily oral dosing. Bioorg. Med. Chem. Lett., 27, 2017
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1AC4
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![BU of 1ac4 by Molmil](/molmil-images/mine/1ac4) | VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (2,3,4-TRIMETHYL-1,3-THIAZOLE) | Descriptor: | 2,3,4-TRIMETHYL-1,3-THIAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Musah, R.A, Jensen, G.M, Bunte, S.W, Rosenfeld, R, Mcree, D.E, Goodin, D.B. | Deposit date: | 1997-02-12 | Release date: | 1997-09-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Variation in strength of an unconventional C-H to O hydrogen bond in an engineered protein cavity J.Am.Chem.Soc., 119, 1997
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8FN0
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![BU of 8fn0 by Molmil](/molmil-images/mine/8fn0) | CryoEM structure of Go-coupled NTSR1 with a biased allosteric modulator | Descriptor: | 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Krumm, B.E, DiBerto, J.F, Olsen, R.H.J, Kang, H, Slocum, S.T, Zhang, S, Strachan, R.T, Fay, J.F, Roth, B.L. | Deposit date: | 2022-12-26 | Release date: | 2023-03-29 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (2.89 Å) | Cite: | Neurotensin Receptor Allosterism Revealed in Complex with a Biased Allosteric Modulator. Biochemistry, 62, 2023
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8FMZ
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![BU of 8fmz by Molmil](/molmil-images/mine/8fmz) | Neurotensin receptor allosterism revealed in complex with a biased allosteric modulator | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, MiniGq, ... | Authors: | Krumm, B.E, Diberto, J.F, Olsen, R.H.J, Kang, H, Slocum, S.T, Zhang, S, Strachan, R.T, Fay, J.F, Roth, B.L. | Deposit date: | 2022-12-26 | Release date: | 2023-03-29 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (2.59 Å) | Cite: | Neurotensin Receptor Allosterism Revealed in Complex with a Biased Allosteric Modulator. Biochemistry, 62, 2023
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8FN1
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![BU of 8fn1 by Molmil](/molmil-images/mine/8fn1) | CryoEM structure of Go-coupled NTSR1 | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(o) subunit alpha, ... | Authors: | Krumm, B.E, DiBerto, J.F, Olsen, R.H.J, Kang, H, Slocum, S.T, Zhang, S, Strachan, R.T, Fay, J.F, Roth, B.L. | Deposit date: | 2022-12-26 | Release date: | 2023-03-29 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (2.88 Å) | Cite: | Neurotensin Receptor Allosterism Revealed in Complex with a Biased Allosteric Modulator. Biochemistry, 62, 2023
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1AC8
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![BU of 1ac8 by Molmil](/molmil-images/mine/1ac8) | VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (3,4,5-TRIMETHYLTHIAZOLE) | Descriptor: | 3,4,5-TRIMETHYL-1,3-THIAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Musah, R.A, Jensen, G.M, Bunte, S.W, Rosenfeld, R, Mcree, D.E, Goodin, D.B. | Deposit date: | 1997-02-14 | Release date: | 1997-09-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Variation in strength of an unconventional C-H to O hydrogen bond in an engineered protein cavity J.Am.Chem.Soc., 119, 1997
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5ZXI
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![BU of 5zxi by Molmil](/molmil-images/mine/5zxi) | Co-crystal structure of an Inhibitor in complex with human PPARdelta LBD | Descriptor: | 6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid, Peroxisome proliferator-activated receptor delta | Authors: | Rani, S.T, Laxminarasimhan, A, Senaiar, R.S, Krishnamurthy, N. | Deposit date: | 2018-05-21 | Release date: | 2019-04-03 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective PPAR delta Modulators Improve Mitochondrial Function: Potential Treatment for Duchenne Muscular Dystrophy (DMD). ACS Med Chem Lett, 9, 2018
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