3DTU
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![BU of 3dtu by Molmil](/molmil-images/mine/3dtu) | Catalytic core subunits (I and II) of cytochrome c oxidase from Rhodobacter sphaeroides complexed with deoxycholic acid | Descriptor: | (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, CADMIUM ION, CALCIUM ION, ... | Authors: | Qin, L, Mills, D.A, Buhrow, L, Hiser, C, Ferguson-Miller, S. | Deposit date: | 2008-07-15 | Release date: | 2008-09-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A conserved steroid binding site in cytochrome C oxidase. Biochemistry, 47, 2008
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3FRQ
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![BU of 3frq by Molmil](/molmil-images/mine/3frq) | Structure of the macrolide biosensor protein, MphR(A), with erythromcyin | Descriptor: | CHLORIDE ION, ERYTHROMYCIN A, GLYCEROL, ... | Authors: | Zheng, J, Sagar, V, Smolinsky, A, Bourke, C, LaRonde-LeBlanc, N, Cropp, T.A. | Deposit date: | 2009-01-08 | Release date: | 2009-03-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structure and function of the macrolide biosensor protein, MphR(A), with and without erythromycin J.Mol.Biol., 387, 2009
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3MY0
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![BU of 3my0 by Molmil](/molmil-images/mine/3my0) | Crystal structure of the ACVRL1 (ALK1) kinase domain bound to LDN-193189 | Descriptor: | 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Serine/threonine-protein kinase receptor R3 | Authors: | Chaikuad, A, Alfano, I, Cooper, C, Mahajan, P, Daga, N, Sanvitale, C, Fedorov, O, Petrie, K, Savitsky, P, Gileadi, O, Sethi, R, Krojer, T, Muniz, J.R.C, Pike, A.C.W, Vollmar, M, Carpenter, C.P, Ugochukwu, E, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | Deposit date: | 2010-05-08 | Release date: | 2010-07-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | A small molecule targeting ALK1 prevents Notch cooperativity and inhibits functional angiogenesis. Angiogenesis, 18, 2015
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3MYG
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![BU of 3myg by Molmil](/molmil-images/mine/3myg) | Aurora A Kinase complexed with SCH 1473759 | Descriptor: | 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol, Serine/threonine-protein kinase 6, TETRAETHYLENE GLYCOL | Authors: | Hruza, A, Prosis, W, Ramanathan, L. | Deposit date: | 2010-05-10 | Release date: | 2010-07-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of a Potent, Injectable Inhibitor of Aurora Kinases Based on the Imidazo-[1,2-a]-Pyrazine Core. ACS Med Chem Lett, 1, 2010
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3Q4U
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![BU of 3q4u by Molmil](/molmil-images/mine/3q4u) | Crystal structure of the ACVR1 kinase domain in complex with LDN-193189 | Descriptor: | 1,2-ETHANEDIOL, 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Activin receptor type-1, ... | Authors: | Chaikuad, A, Sanvitale, C, Cooper, C.D.O, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Gileadi, O, Fedorov, O, Allerston, C.K, Krojer, T, Vollmar, M, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | Deposit date: | 2010-12-24 | Release date: | 2011-02-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | A new class of small molecule inhibitor of BMP signaling. Plos One, 8, 2013
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4O4J
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![BU of 4o4j by Molmil](/molmil-images/mine/4o4j) | Tubulin-Peloruside A complex | Descriptor: | CALCIUM ION, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Prota, A.E, Bargsten, K, Northcote, P.T, Marsh, M, Altmann, K.H, Miller, J.H, Diaz, J.F, Steinmetz, M.O. | Deposit date: | 2013-12-18 | Release date: | 2014-03-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis of microtubule stabilization by laulimalide and peloruside A. Angew.Chem.Int.Ed.Engl., 53, 2014
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4CAS
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![BU of 4cas by Molmil](/molmil-images/mine/4cas) | Serial femtosecond crystallography structure of a photosynthetic reaction center | Descriptor: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ... | Authors: | Johansson, L.C, Arnlund, D, Katona, G, White, T.A, Barty, A, DePonte, D.P, Shoeman, R.L, Wickstrand, C, Sharma, A, Williams, G.J, Aquila, A, Bogan, M.J, Caleman, C, Davidsson, J, Doak, R.B, Frank, M, Fromme, R, Galli, L, Grotjohann, I, Hunter, M.S, Kassemeyer, S, Kirian, R.A, Kupitz, C, Liang, M, Lomb, L, Malmerberg, E, Martin, A.V, Messerschmidt, M, Nass, K, Redecke, L, Seibert, M.M, Sjohamn, J, Steinbrener, J, Stellato, F, Wang, D, Wahlgren, W.Y, Weierstall, U, Westenhoff, S, Zatsepin, N.A, Boutet, S, Spence, J.C.H, Schlichting, I, Chapman, H.N, Fromme, P, Neutze, R. | Deposit date: | 2013-10-09 | Release date: | 2013-12-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structure of a photosynthetic reaction centre determined by serial femtosecond crystallography. Nat Commun, 4, 2013
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4ID7
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![BU of 4id7 by Molmil](/molmil-images/mine/4id7) | ACK1 kinase in complex with the inhibitor cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol | Descriptor: | Activated CDC42 kinase 1, SULFATE ION, cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol | Authors: | Jin, M, Wang, J, Kleinberg, A, Kadalbajoo, M, Siu, K, Cooke, A, Bittner, M, Yao, Y, Thelemann, A, Ji, Q, Bhagwat, S, Crew, A.P, Pachter, J, Epstein, D, Mulvihill, M.J. | Deposit date: | 2012-12-11 | Release date: | 2013-01-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of potent, selective and orally bioavailable imidazo[1,5-a]pyrazine derived ACK1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4MHJ
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4MRT
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![BU of 4mrt by Molmil](/molmil-images/mine/4mrt) | Structure of the Phosphopantetheine Transferase Sfp in Complex with Coenzyme A and a Peptidyl Carrier Protein | Descriptor: | 4'-phosphopantetheinyl transferase sfp, COENZYME A, GLYCEROL, ... | Authors: | Tufar, P, Rahighi, S, Kraas, F.I, Kirchner, D.K, Loehr, F, Henrich, E, Koepke, J, Dikic, I, Guentert, P, Marahiel, M.A, Doetsch, V. | Deposit date: | 2013-09-17 | Release date: | 2014-04-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of a PCP/Sfp Complex Reveals the Structural Basis for Carrier Protein Posttranslational Modification. Chem.Biol., 21, 2014
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1Y9H
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![BU of 1y9h by Molmil](/molmil-images/mine/1y9h) | Methylation of cytosine at C5 in a CpG sequence context causes a conformational switch of a benzo[a]pyrene diol epoxide-N2-guanine adduct in DNA from a minor groove alignment to intercalation with base displacement | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 5'-D(*CP*CP*AP*TP*(5CM)P*(BPG)P*CP*TP*AP*CP*C)-3', 5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3' | Authors: | Zhang, N, Lin, C, Huang, X, Kolbanovskiy, A, Hingerty, B.E, Amin, S, Broyde, S, Geacintov, N.E, Patel, D.J. | Deposit date: | 2004-12-15 | Release date: | 2005-03-22 | Last modified: | 2024-04-24 | Method: | SOLUTION NMR | Cite: | Methylation of cytosine at C5 in a CpG sequence context causes a conformational switch of a benzo[a]pyrene diol epoxide-N2-guanine adduct in DNA from a minor groove alignment to intercalation with base displacement. J.Mol.Biol., 346, 2005
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3NRM
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![BU of 3nrm by Molmil](/molmil-images/mine/3nrm) | Imidazo[1,2-a]pyrazine-based Aurora Kinase Inhibitors | Descriptor: | N-(3-methylisothiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine, Serine/threonine-protein kinase 6 | Authors: | Hruza, A. | Deposit date: | 2010-06-30 | Release date: | 2010-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Discovery of imidazo[1,2-a]pyrazine-based Aurora kinase inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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4D08
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![BU of 4d08 by Molmil](/molmil-images/mine/4d08) | PDE2a catalytic domain in complex with a brain penetrant inhibitor | Descriptor: | 1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline, CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, ... | Authors: | Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y. | Deposit date: | 2014-04-24 | Release date: | 2014-08-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement. Acs Med.Chem.Lett., 5, 2014
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4CTF
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![BU of 4ctf by Molmil](/molmil-images/mine/4ctf) | The limits of structural plasticity in a picornavirus capsid revealed by a massively expanded equine rhinitis A virus particle | Descriptor: | EQUINE RHINITIS A VIRUS, P1, VP1 | Authors: | Bakker, S.E, Groppelli, E, Pearson, A.R, Stockley, P.G, Rowlands, D.J, Ranson, N.A. | Deposit date: | 2014-03-13 | Release date: | 2014-05-21 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (17 Å) | Cite: | Limits of Structural Plasticity in a Picornavirus Capsid Revealed by a Massively Expanded Equine Rhinitis a Virus Particle. J.Virol., 88, 2014
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1YQZ
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![BU of 1yqz by Molmil](/molmil-images/mine/1yqz) | Structure of Coenzyme A-Disulfide Reductase from Staphylococcus aureus refined at 1.54 Angstrom resolution | Descriptor: | CHLORIDE ION, COENZYME A, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Mallett, T.C, Wallen, J.R, Sakai, H, Luba, J, Parsonage, D, Karplus, P.A, Tsukihara, T, Claiborne, A. | Deposit date: | 2005-02-02 | Release date: | 2006-05-09 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structure of coenzyme A-disulfide reductase from Staphylococcus aureus at 1.54 A resolution. Biochemistry, 45, 2006
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1RTA
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1RTB
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1BPS
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![BU of 1bps by Molmil](/molmil-images/mine/1bps) | MINOR CONFORMER OF A BENZO[A]PYRENE DIOL EPOXIDE ADDUCT OF DA IN DUPLEX DNA | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, DNA (5'-D(*CP*TP*CP*GP*GP*GP*AP*CP*C)-3'), DNA (5'-D(*GP*GP*TP*CP*(BAP)AP*CP*GP*AP*G)-3') | Authors: | Schwartz, J.S, Rice, J.S, Luxon, B.A, Sayer, J.M, Xie, G, Yeh, H.J.C, Liu, X, Jerina, D.M, Gorenstein, D.G. | Deposit date: | 1998-08-06 | Release date: | 1998-08-19 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Solution structure of the minor conformer of a DNA duplex containing a dG mismatch opposite a benzo[a]pyrene diol epoxide/dA adduct: glycosidic rotation from syn to anti at the modified deoxyadenosine. Biochemistry, 36, 1997
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4DPM
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![BU of 4dpm by Molmil](/molmil-images/mine/4dpm) | Structure of malonyl-coenzyme A reductase from crenarchaeota in complex with CoA | Descriptor: | COENZYME A, MAGNESIUM ION, Malonyl-CoA/succinyl-CoA reductase | Authors: | Demmer, U, Warkentin, E, Srivastava, A, Kockelkorn, D, Fuchs, G, Ermler, U. | Deposit date: | 2012-02-13 | Release date: | 2012-12-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Basis for a Bispecific NADP+ and CoA Binding Site in an Archaeal Malonyl-Coenzyme A Reductase. J.Biol.Chem., 288, 2013
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3C10
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![BU of 3c10 by Molmil](/molmil-images/mine/3c10) | Crystal structure of catalytic domain of human histone deacetylase HDAC7 in complex with Trichostatin A (TSA) | Descriptor: | Histone deacetylase 7a, POTASSIUM ION, TRICHOSTATIN A, ... | Authors: | Min, J, Schuetz, A, Loppnau, P, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | Deposit date: | 2008-01-21 | Release date: | 2008-02-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human HDAC7 harbors a class IIa histone deacetylase-specific zinc binding motif and cryptic deacetylase activity. J.Biol.Chem., 283, 2008
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4D09
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![BU of 4d09 by Molmil](/molmil-images/mine/4d09) | PDE2a catalytic domain in complex with a brain penetrant inhibitor | Descriptor: | CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, MAGNESIUM ION, ... | Authors: | Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y. | Deposit date: | 2014-04-24 | Release date: | 2014-08-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement. Acs Med.Chem.Lett., 5, 2014
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3DOG
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![BU of 3dog by Molmil](/molmil-images/mine/3dog) | Structure of Thr 160 phosphorylated CDK2/cyclin A in complex with the inhibitor N-&-N1 | Descriptor: | (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol, Cell division protein kinase 2, Cyclin-A2, ... | Authors: | Echalier, A, Endicott, J. | Deposit date: | 2008-07-04 | Release date: | 2008-09-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | N-&-N, a new class of cell death-inducing kinase inhibitors derived from the purine roscovitine. Mol.Cancer Ther., 7, 2008
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3H77
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![BU of 3h77 by Molmil](/molmil-images/mine/3h77) | Crystal structure of Pseudomonas aeruginosa PqsD in a covalent complex with anthranilate | Descriptor: | Anthraniloyl-coenzyme A, PQS biosynthetic enzyme | Authors: | Bera, A.K, Atanasova, V, Parsons, J.F. | Deposit date: | 2009-04-24 | Release date: | 2009-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of PqsD, a Pseudomonas quinolone signal biosynthetic enzyme, in complex with anthranilate. Biochemistry, 48, 2009
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4HF5
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![BU of 4hf5 by Molmil](/molmil-images/mine/4hf5) | Crystal structure of Fab 8F8 in complex a H2N2 influenza virus hemagglutinin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fab 8F8 heavy chain, Fab 8F8 light chain, ... | Authors: | Xu, R, Wilson, I.A. | Deposit date: | 2012-10-04 | Release date: | 2013-02-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.004 Å) | Cite: | A recurring motif for antibody recognition of the receptor-binding site of influenza hemagglutinin. Nat.Struct.Mol.Biol., 20, 2013
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1Z5X
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![BU of 1z5x by Molmil](/molmil-images/mine/1z5x) | hemipteran ecdysone receptor ligand-binding domain complexed with ponasterone A | Descriptor: | 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE, Ecdysone receptor ligand binding domain, PHOSPHATE ION, ... | Authors: | Carmichael, J.A, Lawrence, M.C, Graham, L.D, Pilling, P.A, Epa, V.C, Noyce, L, Lovrecz, G, Winkler, D.A, Pawlak-Skrzecz, A. | Deposit date: | 2005-03-21 | Release date: | 2005-04-05 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | The X-ray structure of a hemipteran ecdysone receptor ligand-binding domain: comparison with a lepidopteran ecdysone receptor ligand-binding domain and implications for insecticide design. J.Biol.Chem., 280, 2005
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