5SFR
 
 | | Crystal Structure of human phosphodiesterase 10 in complex with 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethylpyrazole-3,4-dicarboxamide | | Descriptor: | MAGNESIUM ION, N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-N~4~,1-dimethyl-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ... | | Authors: | Joseph, C, Gobbi, L, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEZ
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-chloro-6-ethyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide | | Descriptor: | 2-chloro-6-ethyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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1OYT
 | | COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A DESIGNED FLUORINATED INHIBITOR | | Descriptor: | (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE, CALCIUM ION, Hirudin IIB, ... | | Authors: | Banner, D.W, Olsen, J.A. | | Deposit date: | 2003-04-07 | | Release date: | 2003-06-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | A Fluorine Scan of Thrombin Inhibitors to Map the Fluorophilicity/Fluorophobicity of an Enzyme Active Site: Evidence for CF...C=O Interactions.
Angew.Chem.Int.Ed.Engl., 42, 2003
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4MHH
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5SEI
 | | Crystal Structure of human phosphodiesterase 10 in complex with 6-chloro-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine | | Descriptor: | (4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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4L8A
 | | Crystal structure of a GNAT superfamily acetyltransferase PA4794 in ternary complex with N-Phenylacetyl-Gly-AcLys and CoA | | Descriptor: | 1,2-ETHANEDIOL, COENZYME A, N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine, ... | | Authors: | Majorek, K.A, Chruszcz, M, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2013-06-16 | | Release date: | 2013-07-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural, functional, and inhibition studies of a Gcn5-related N-acetyltransferase (GNAT) superfamily protein PA4794: a new C-terminal lysine protein acetyltransferase from pseudomonas aeruginosa.
J.Biol.Chem., 288, 2013
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5SF3
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(1H-pyrazol-5-ylmethyl)pyrazole-3,4-dicarboxamide | | Descriptor: | 1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(1H-pyrazol-3-yl)methyl]-1H-pyrazole-4,5-dicarboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SFJ
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(pyridin-2-ylmethyl)pyrazole-3,4-dicarboxamide | | Descriptor: | 1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(pyridin-2-yl)methyl]-1H-pyrazole-4,5-dicarboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEP
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(4-cyclopentyl-1-methylimidazol-2-yl)ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine | | Descriptor: | (4S)-2-[2-(4-cyclopentyl-1-methyl-1H-imidazol-2-yl)ethyl]-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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4QEW
 | | Crystal structure of BRD2(BD2) mutant with ligand ET bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]BUTANOATE) | | Descriptor: | Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ... | | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | | Deposit date: | 2014-05-19 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
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4HZP
 | | The Structure of the Bifunctional Acetyltransferase/Decarboxylase LnmK from the Leinamycin Biosynthetic Pathway Revealing Novel Activity for a Double Hot Dog Fold | | Descriptor: | Bifunctional methylmalonyl-CoA:ACP Acyltransferase/Decarboxylase, CHLORIDE ION, COENZYME A, ... | | Authors: | Lohman, J.R, Bingman, C.A, Phillips Jr, G.N, Shen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2012-11-15 | | Release date: | 2013-01-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structure of the Bifunctional Acyltransferase/Decarboxylase LnmK from the Leinamycin Biosynthetic Pathway Revealing Novel Activity for a Double-Hot-Dog Fold.
Biochemistry, 52, 2013
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4MHJ
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4L89
 | | Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with covalently bound CoA | | Descriptor: | 1,2-ETHANEDIOL, COENZYME A, SULFATE ION, ... | | Authors: | Majorek, K.A, Chruszcz, M, Maclean, E, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2013-06-16 | | Release date: | 2013-07-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural, functional, and inhibition studies of a Gcn5-related N-acetyltransferase (GNAT) superfamily protein PA4794: a new C-terminal lysine protein acetyltransferase from pseudomonas aeruginosa.
J.Biol.Chem., 288, 2013
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4KUB
 | | Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with CoA | | Descriptor: | 1,2-ETHANEDIOL, COENZYME A, GNAT superfamily acetyltransferase PA4794, ... | | Authors: | Majorek, K.A, Chruszcz, M, Osinski, T, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2013-05-21 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Structural, functional, and inhibition studies of a Gcn5-related N-acetyltransferase (GNAT) superfamily protein PA4794: a new C-terminal lysine protein acetyltransferase from pseudomonas aeruginosa.
J.Biol.Chem., 288, 2013
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4EU9
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4QEV
 | | Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE) | | Descriptor: | Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ... | | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | | Deposit date: | 2014-05-19 | | Release date: | 2014-10-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
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2VOT
 | | Structural and biochemical evidence for a boat-like transition state in beta-mannosidases | | Descriptor: | (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium, 1,2-ETHANEDIOL, BETA-MANNOSIDASE, ... | | Authors: | Tailford, L.N, Offen, W.A, Smith, N, Dumon, C, Moreland, C, Gratien, J, Heck, M.-P, Stick, R.V, Bleriot, Y, Vasella, A, Gilbert, H.J, Davies, G.J. | | Deposit date: | 2008-02-20 | | Release date: | 2008-04-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases.
Nat.Chem.Biol., 4, 2008
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2WX5
 | | Hexa-coordination of a bacteriochlorophyll cofactor in the Rhodobacter sphaeroides reaction centre | | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, CARDIOLIPIN, ... | | Authors: | Marsh, M, Frolov, D, Crouch, L.I, Fyfe, P.K, Robert, B, van Grondelle, R, Jones, M.R, Hadfield, A.T. | | Deposit date: | 2009-11-02 | | Release date: | 2010-02-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Structural and Spectroscopic Consequences of Hexa-Coordination of a Bacteriochlorophyll Cofactor in the Rhodobacter Sphaeroides Reaction Centre
Biochemistry, 49, 2010
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2V6L
 | | Molecular Model of a Type III Secretion System Needle | | Descriptor: | MXIH | | Authors: | Deane, J.E, Roversi, P, Cordes, F.S, Johnson, S, Kenjale, R, Daniell, S, Booy, F, Picking, W.L, Picking, W.D, Blocker, A.J, Lea, S.M. | | Deposit date: | 2007-07-19 | | Release date: | 2007-07-31 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (16 Å) | | Cite: | Molecular model of a type III secretion system needle: Implications for host-cell sensing.
Proc. Natl. Acad. Sci. U.S.A., 103, 2006
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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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5TVJ
 | | Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with CoA and inhibitor 2k*: 1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium | | Descriptor: | 1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium, CHLORIDE ION, COENZYME A, ... | | Authors: | Gajadeera, C.S, Garzan, A, Hou, C, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2016-11-09 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Combating Enhanced Intracellular Survival (Eis)-Mediated Kanamycin Resistance of Mycobacterium tuberculosis by Novel Pyrrolo[1,5-a]pyrazine-Based Eis Inhibitors.
ACS Infect Dis, 3, 2017
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2VMF
 | | Structural and biochemical evidence for a boat-like transition state in beta-mannosidases | | Descriptor: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, 1,2-ETHANEDIOL, BETA-MANNOSIDASE, ... | | Authors: | Tailford, L.E, Offen, W.A, Smith, N.L, Dumon, C, Moreland, C, Gratien, J, Heck, M.P, Stick, R.V, Bleriot, Y, Vasella, A, Gilbert, H.J, Davies, G.J. | | Deposit date: | 2008-01-25 | | Release date: | 2008-04-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases.
Nat.Chem.Biol., 4, 2008
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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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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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4O4I
 | | Tubulin-Laulimalide-Epothilone A complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, EPOTHILONE A, ... | | 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: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis of microtubule stabilization by laulimalide and peloruside a.
Angew.Chem.Int.Ed.Engl., 53, 2014
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