2PVL
 
 | | Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | | Descriptor: | 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | | Deposit date: | 2007-05-09 | | Release date: | 2008-05-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
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5ULT
 | | HIV-1 wild Type protease with GRL-100-13A (a Crown-like Oxotricyclic Core as the P2-Ligand with the sulfonamide isostere as the P2' group) | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2017-01-25 | | Release date: | 2017-05-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Design and Development of Highly Potent HIV-1 Protease Inhibitors with a Crown-Like Oxotricyclic Core as the P2-Ligand To Combat Multidrug-Resistant HIV Variants.
J. Med. Chem., 60, 2017
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6MNR
 | | Rhesus macaque anti-HIV V3 antibody DH753 with gp120 V3 ZAM18 peptide | | Descriptor: | 1,2-ETHANEDIOL, Ab DH753 heavy chain Fab fragment, Ab DH753 light chain, ... | | Authors: | Nicely, N.I. | | Deposit date: | 2018-10-02 | | Release date: | 2019-07-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | Difficult-to-neutralize global HIV-1 isolates are neutralized by antibodies targeting open envelope conformations.
Nat Commun, 10, 2019
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5HX6
 | | Crystal structure of RIP1 kinase with a benzo[b][1,4]oxazepin-4-one | | Descriptor: | 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Campobasso, N, Ward, P. | | Deposit date: | 2016-01-29 | | Release date: | 2016-03-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | DNA-Encoded Library Screening Identifies Benzo[b][1,4]oxazepin-4-ones as Highly Potent and Monoselective Receptor Interacting Protein 1 Kinase Inhibitors.
J.Med.Chem., 59, 2016
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7UOH
 | | PRMT5/MEP50 crystal structure with MTA and an achiral, class 1, non-atropisomeric inhibitor bound | | Descriptor: | (2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | | Deposit date: | 2022-04-12 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design and evaluation of achiral, non-atropisomeric 4-(aminomethyl)phthalazin-1(2H)-one derivatives as novel PRMT5/MTA inhibitors.
Bioorg.Med.Chem., 71, 2022
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6VCB
 | | Cryo-EM structure of the Glucagon-like peptide-1 receptor in complex with G protein, GLP-1 peptide and a positive allosteric modulator | | Descriptor: | 1-[(1R)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2R)-piperidin-2-yl]phenyl}-1H-benzimidazole, Glucagon-like peptide 1, Glucagon-like peptide 1 receptor, ... | | Authors: | Sun, B, Feng, D, Bueno, A, Kobilka, B, Sloop, K. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-22 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural insights into probe-dependent positive allosterism of the GLP-1 receptor.
Nat.Chem.Biol., 16, 2020
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2V6A
 | | Crystal structure of Chlamydomonas reinhardtii Rubisco with large- subunit mutations V331A, G344S | | Descriptor: | 1,2-ETHANEDIOL, 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Karkehabadi, S, Satagopan, S, Taylor, T.C, Spreitzer, R.J, Andersson, I. | | Deposit date: | 2007-07-14 | | Release date: | 2007-07-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Analysis of Altered Large-Subunit Loop-6-Carboxy-Terminus Interactions that Influence Catalytic Efficiency and Co2-O2 Specificity of Ribulose-1,5-Bisphosphate Carboxylase Oxygenase
Biochemistry, 46, 2007
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3DJM
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3LZU
 | | Crystal Structure of a Nelfinavir Resistant HIV-1 CRF01_AE Protease variant (N88S) in Complex with the Protease Inhibitor Darunavir. | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, HIV-1 protease | | Authors: | Schiffer, C.A, Bandaranayake, R.M. | | Deposit date: | 2010-03-01 | | Release date: | 2010-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
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6AFL
 | | DJ-1 with compound 15 | | Descriptor: | 5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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1KEL
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2RKG
 | | HIV-1 PR resistant mutant + LPV | | Descriptor: | GLYCEROL, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, PROTEASE RETROPEPSIN | | Authors: | Rezacova, P, Brynda, J, Kozisek, M, Saskova, K, Konvalinka, J. | | Deposit date: | 2007-10-16 | | Release date: | 2008-08-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ninety-nine is not enough: molecular characterization of inhibitor-resistant human immunodeficiency virus type 1 protease mutants with insertions in the flap region
J.Virol., 82, 2008
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5VRL
 | | CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | | Descriptor: | (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine, Enoyl-[acyl-carrier-protein] reductase [NADH] | | Authors: | Abendroth, J, Edwards, T.E, Lorimer, D. | | Deposit date: | 2017-05-11 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
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6J79
 | | Fusion protein of heme oxygenase-1 and NADPH-cytochrome P450 reductase (13aa) | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, Heme oxygenase 1,NADPH--cytochrome P450 reductase, ... | | Authors: | Sugishima, M, Wada, K. | | Deposit date: | 2019-01-17 | | Release date: | 2019-04-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.331 Å) | | Cite: | Crystal structure of a NADPH-cytochrome P450 oxidoreductase (CYPOR) and heme oxygenase 1 fusion protein implies a conformational change in CYPOR upon NADPH/NADP+binding.
Febs Lett., 593, 2019
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2VDI
 | | Crystal structure of Chlamydomonas reinhardtii Rubisco with a large- subunit C192S mutation | | Descriptor: | 1,2-ETHANEDIOL, 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Garcia-Murria, M.-J, Karkehabadi, S, Marin-Navarro, J, Satagopan, S, Andersson, I, Spreitzer, R.J, Moreno, J. | | Deposit date: | 2007-10-09 | | Release date: | 2008-11-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural and Functional Consequences of the Replacement of Proximal Residues Cys-172 and Cys-192 in the Large Subunit of Ribulose 1,5-Bisphosphate Carboxylase/Oxygenase from Chlamydomonas Reinhardtii
Biochem.J., 411, 2008
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3MMT
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1JVS
 | | Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase; a target enzyme for antimalarial drugs | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION | | Authors: | Yajima, S, Nonaka, T, Kuzuyama, T, Seto, H, Ohsawa, K. | | Deposit date: | 2001-08-31 | | Release date: | 2002-10-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase complexed with cofactors: implications of a flexible loop movement upon substrate binding.
J.Biochem., 131, 2002
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7KMC
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292D
 | | INTERACTION BETWEEN THE LEFT-HANDED Z-DNA AND POLYAMINE:THE CRYSTAL STRUCTURE OF THE D(CG)3 AND N-(2-AMINOETHYL)-1,4-DIAMINOBUTANE COMPLEX | | Descriptor: | 1-(AMINOETHYL)AMINO-4-AMINOBUTANE, DNA (5'-D(*CP*GP*CP*GP*CP*G)-3'), MAGNESIUM ION, ... | | Authors: | Ohishi, H, Kunisawa, S, Van Der Marel, G, Van Boom, J.H, Rich, A, Wang, A.H.-J, Tomita, K, Hakoshima, T. | | Deposit date: | 1991-10-09 | | Release date: | 1996-12-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Interaction between the left-handed Z-DNA and polyamine. The crystal structure of the d(CG)3 and N-(2-aminoethyl)-1,4-diamino-butane complex.
FEBS Lett., 284, 1991
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5UAU
 | | Structure of human PYCR-1 complexed with proline | | Descriptor: | PROLINE, Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | | Authors: | Tanner, J.J. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Resolving the cofactor-binding site in the proline biosynthetic enzyme human pyrroline-5-carboxylate reductase 1.
J. Biol. Chem., 292, 2017
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5B4O
 | | Crystal structure of Macrophage Migration Inhibitory Factor in complex with BTZO-14 | | Descriptor: | 1,2-ETHANEDIOL, 2-pyridin-3-yl-1,3-benzothiazin-4-one, Macrophage migration inhibitory factor, ... | | Authors: | Oki, H, Igaki, S, Moriya, Y, Hayano, Y, Habuka, N. | | Deposit date: | 2016-04-07 | | Release date: | 2016-04-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | BTZO-1, a cardioprotective agent, reveals that macrophage migration inhibitory factor regulates ARE-mediated gene expression
Chem. Biol., 17, 2010
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5VPH
 | | CRYSTAL STRUCTURE OF DER P 1 COMPLEXED WITH FAB 4C1 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Der p 1 allergen, ... | | Authors: | Chruszcz, M, Vailes, L.D, Chapman, M.D, Pomes, A, Minor, W. | | Deposit date: | 2017-05-05 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular Determinants For Antibody Binding On Group 1 House Dust Mite Allergens.
J.Biol.Chem., 287, 2012
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3LZS
 | | Crystal Structure of HIV-1 CRF01_AE Protease in Complex with Darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, HIV-1 protease | | Authors: | Schiffer, C.A, Bandaranayake, R.M. | | Deposit date: | 2010-03-01 | | Release date: | 2010-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
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3ANY
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2WM8
 | | Crystal structure of human magnesium-dependent phosphatase 1 of the haloacid dehalogenase superfamily (MGC5987) | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM-DEPENDENT PHOSPHATASE 1 | | Authors: | Yue, W.W, Shafqat, N, Pike, A.C.W, Chaikuad, A, Bray, J.E, Pilka, E.W, Burgess-Brown, N, Hapka, E, Filippakopoulos, P, von Delft, F, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Oppermann, U. | | Deposit date: | 2009-06-30 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal Structure of Human Magnesium-Dependent Phosphatase 1 of the Haloacid Dehalogenase Superfamily (Mgc5987)
To be Published
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