7UAM
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![BU of 7uam by Molmil](/molmil-images/mine/7uam) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-03-13 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.837 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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6TOD
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![BU of 6tod by Molmil](/molmil-images/mine/6tod) | Crystal structure of the Orexin-1 receptor in complex with EMPA | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-11 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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7UAO
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![BU of 7uao by Molmil](/molmil-images/mine/7uao) | Structure of human endothelial nitric oxide synthase heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-03-13 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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7US7
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![BU of 7us7 by Molmil](/molmil-images/mine/7us7) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)but-1-yn-1-yl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-04-23 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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5Z89
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![BU of 5z89 by Molmil](/molmil-images/mine/5z89) | Structural basis for specific inhibition of highly sensitive ShHTL7 receptor | Descriptor: | 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOX Y}-ETHOXY)-ETHANOL, GLYCEROL, Hyposensitive to light 7, ... | Authors: | Hameed, U.S, Arold, S.T. | Deposit date: | 2018-01-31 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Structural basis for specific inhibition of the highly sensitive ShHTL7 receptor. EMBO Rep., 19, 2018
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4ZJT
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![BU of 4zjt by Molmil](/molmil-images/mine/4zjt) | X-ray crystal structure of Lymnaea stagnalis acetylcholine binding protein (LsAChBP) in complex with 2-Thiophenylmethylene Anabaseine (2TAB) | Descriptor: | (3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine, Acetylcholine-binding protein, PHOSPHATE ION | Authors: | Bobango, J, Wu, J, Talley, T.T. | Deposit date: | 2015-04-29 | Release date: | 2015-05-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | X-ray crystal structure of Lymnaea stagnalis acetylcholine binding protein (LsAChBP) in complex with 2-Thiophenylmethylene Anabaseine (2TAB) To Be Published
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4Z36
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![BU of 4z36 by Molmil](/molmil-images/mine/4z36) | Crystal Structure of Human Lysophosphatidic Acid Receptor 1 in complex with ONO-3080573 | Descriptor: | (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropanecarboxylic acid, Lysophosphatidic acid receptor 1,Soluble cytochrome b562 | Authors: | Chrencik, J.E, Roth, C.B, Terakado, M, Kurata, H, Omi, R, Kihara, Y, Warshaviak, D, Nakade, S, Asmar-Rovira, G, Mileni, M, Mizuno, H, Griffith, M.T, Rodgers, C, Han, G.W, Velasquez, J, Chun, J, Stevens, R.C, Hanson, M.A, GPCR Network (GPCR) | Deposit date: | 2015-03-30 | Release date: | 2015-06-03 | Last modified: | 2015-07-01 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure of Antagonist Bound Human Lysophosphatidic Acid Receptor 1. Cell, 161, 2015
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5Z84
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![BU of 5z84 by Molmil](/molmil-images/mine/5z84) | The structure of azide-bound cytochrome c oxidase determined using the crystals exposed to 20 mM azide solution for 4 days | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Shimada, A, Hatano, K, Tadehara, H, Tsukihara, T. | Deposit date: | 2018-01-31 | Release date: | 2018-08-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | X-ray structural analyses of azide-bound cytochromecoxidases reveal that the H-pathway is critically important for the proton-pumping activity. J. Biol. Chem., 293, 2018
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7UMR
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![BU of 7umr by Molmil](/molmil-images/mine/7umr) | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001034732-1 (trans-form) | Descriptor: | (1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | Deposit date: | 2022-04-07 | Release date: | 2022-10-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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6TO7
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![BU of 6to7 by Molmil](/molmil-images/mine/6to7) | Crystal structure of the Orexin-1 receptor in complex with suvorexant at 2.29 A resolution | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-11 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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6TOW
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![BU of 6tow by Molmil](/molmil-images/mine/6tow) | |
4ZJW
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![BU of 4zjw by Molmil](/molmil-images/mine/4zjw) | RORgamma in complex with inverse agonist 16 | Descriptor: | 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide, Nuclear receptor ROR-gamma | Authors: | Marcotte, D.J. | Deposit date: | 2015-04-29 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
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4ZK1
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![BU of 4zk1 by Molmil](/molmil-images/mine/4zk1) | Crystal Structure of Lymnaea stagnalis Acetylcholine-Binding Protein (LsAChBP) in Complex with 3-Pyrrolylmethylene Anabaseine | Descriptor: | (3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine, Acetylcholine-binding protein, PHOSPHATE ION | Authors: | Bobango, J, Wu, J, Talley, T.T. | Deposit date: | 2015-04-29 | Release date: | 2015-05-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structure of Lymnaea stagnalis Acetylcholine-Binding Protein (LsAChBP) in Complex with 3-Pyrrolylmethylene Anabaseine To be Published
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6TOT
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![BU of 6tot by Molmil](/molmil-images/mine/6tot) | Crystal structure of the Orexin-1 receptor in complex with lemborexant | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-11 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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6TRH
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![BU of 6trh by Molmil](/molmil-images/mine/6trh) | |
8KBE
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![BU of 8kbe by Molmil](/molmil-images/mine/8kbe) | Structure of CbTad1 complexed with 1',3'-cADPR | Descriptor: | (2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2H,5H,11H,13H-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione, Thoeris anti-defense 1 | Authors: | Xiao, Y, Feng, Y. | Deposit date: | 2023-08-04 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Structure of CbTad1 complexed with 1',3'-cADPR To Be Published
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6TTZ
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![BU of 6ttz by Molmil](/molmil-images/mine/6ttz) | Structure of the ClpP:ADEP4-complex from Staphylococcus aureus (open state) | Descriptor: | ATP-dependent Clp protease proteolytic subunit, N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]heptanamide | Authors: | Malik, I.T, Pereira, R, Vielberg, M.-T, Mayer, C, Straetener, J, Thomy, D, Famulla, K, Castro, H.C, Sass, P, Groll, M, Broetz-Oesterheldt, H. | Deposit date: | 2019-12-30 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Functional Characterisation of ClpP Mutations Conferring Resistance to Acyldepsipeptide Antibiotics in Firmicutes. Chembiochem, 21, 2020
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3GFX
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![BU of 3gfx by Molmil](/molmil-images/mine/3gfx) | Klebsiella pneumoniae BlrP1 pH 4.5 calcium/cy-diGMP complex | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, FLAVIN MONONUCLEOTIDE, ... | Authors: | Barends, T, Hartmann, E, Griese, J, Beitlich, T, Kirienko, N, Ryjenkov, D, Reinstein, J, Shoeman, R, Gomelsky, M, Schlichting, I. | Deposit date: | 2009-02-27 | Release date: | 2009-06-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure and mechanism of a bacterial light-regulated cyclic nucleotide phosphodiesterase. Nature, 459, 2009
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5Z85
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![BU of 5z85 by Molmil](/molmil-images/mine/5z85) | The structure of azide-bound cytochrome c oxidase determined using the another batch crystals exposed to 20 mM azide solution for 2 days | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Shimada, A, Hatano, K, Tadehara, H, Tsukihara, T. | Deposit date: | 2018-01-31 | Release date: | 2018-08-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | X-ray structural analyses of azide-bound cytochromecoxidases reveal that the H-pathway is critically important for the proton-pumping activity. J. Biol. Chem., 293, 2018
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8OY2
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![BU of 8oy2 by Molmil](/molmil-images/mine/8oy2) | Human cyclin-dependent kinase 2 in complex with inhibitor HB-29260 | Descriptor: | (1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione, Cyclin-dependent kinase 2, GLYCEROL | Authors: | Kordes, S, Harvey, C.J.B. | Deposit date: | 2023-05-03 | Release date: | 2023-11-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.618 Å) | Cite: | Resistance gene-guided genome mining reveals the roseopurpurins as inhibitors of cyclin-dependent kinases. Proc.Natl.Acad.Sci.USA, 120, 2023
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5FOU
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![BU of 5fou by Molmil](/molmil-images/mine/5fou) | HUMANISED MONOMERIC RADA IN COMPLEX WITH FHPA TETRAPEPTIDE | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHPA PEPTIDE, PHOSPHATE ION | Authors: | Scott, D.E, Marsh, M, Blundell, T.L, Abell, C, Hyvonen, M. | Deposit date: | 2015-11-26 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure Activity Relationship of the Peptide Binding Motif Mediating the Rad51:Brca2 Protein-Protein Interaction. FEBS Lett., 590, 2016
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8OV6
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![BU of 8ov6 by Molmil](/molmil-images/mine/8ov6) | Ternary structure of intramolecular bivalent glue degrader IBG1 bound to BRD4 and DCAF16:DDB1deltaBPB | Descriptor: | Bromodomain-containing protein 4, DDB1- and CUL4-associated factor 16, DDB1deltaBPB, ... | Authors: | Cowan, A.D, Sundaramoorthy, R, Nakasone, M.A, Ciulli, A. | Deposit date: | 2023-04-25 | Release date: | 2023-05-17 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.77 Å) | Cite: | Targeted protein degradation via intramolecular bivalent glues. Nature, 627, 2024
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4ZAD
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![BU of 4zad by Molmil](/molmil-images/mine/4zad) | Structure of C. dubliensis Fdc1 with the prenylated-flavin cofactor in the iminium form. | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Fdc1, MANGANESE (II) ION, ... | Authors: | Bailey, S.S, Leys, D. | Deposit date: | 2015-04-13 | Release date: | 2015-06-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition. Nature, 522, 2015
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4ZAV
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![BU of 4zav by Molmil](/molmil-images/mine/4zav) | UbiX in complex with a covalent adduct between dimethylallyl monophosphate and reduced FMN | Descriptor: | 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol, PHOSPHATE ION, SODIUM ION, ... | Authors: | White, M.D, Leys, D. | Deposit date: | 2015-04-14 | Release date: | 2015-06-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | UbiX is a flavin prenyltransferase required for bacterial ubiquinone biosynthesis. Nature, 522, 2015
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4ZA9
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![BU of 4za9 by Molmil](/molmil-images/mine/4za9) | Structure of A. niger fdc1 in complex with a phenylpyruvate derived adduct to the prenylated flavin cofactor | Descriptor: | 1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1 ,8-fg]pteridin-7-yl]-D-ribitol, MANGANESE (II) ION, POTASSIUM ION, ... | Authors: | Payne, K.A.P, Leys, D. | Deposit date: | 2015-04-13 | Release date: | 2015-06-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition. Nature, 522, 2015
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