4GY7
 
 | | Crystallographic structure analysis of urease from Jack bean (Canavalia ensiformis) at 1.49 A Resolution | | Descriptor: | 1,2-ETHANEDIOL, ACETONE, BETA-MERCAPTOETHANOL, ... | | Authors: | Begum, A, Banumathi, S, Choudhary, M.I, Betzel, C. | | Deposit date: | 2012-09-05 | | Release date: | 2012-11-07 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.492 Å) | | Cite: | Crystallographic structure analysis of urease from Jack bean (Canavalia ensiformis) at 1.49 A Resolution
To be Published
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4Q5M
 | | D30N tethered HIV-1 protease dimer/saquinavir complex | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease | | Authors: | Prashar, V, Bihani, S.C, Ferrer, J.L, Hosur, M.V. | | Deposit date: | 2014-04-17 | | Release date: | 2015-04-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.795 Å) | | Cite: | Structural Basis of Why Nelfinavir-Resistant D30N Mutant of HIV-1 Protease Remains Susceptible to Saquinavir.
Chem.Biol.Drug Des., 86, 2015
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3UF3
 | | Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 | | Descriptor: | GLYCEROL, HIV-1 protease, YTTRIUM ION | | Authors: | Agniswamy, J, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T. | | Deposit date: | 2011-10-31 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
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2VNW
 | | Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)methanamine | | Descriptor: | 1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
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4P2G
 | | Crystal structure of DJ-1 in sulfinic acid form (aged crystal) | | Descriptor: | 1,2-ETHANEDIOL, PENTAETHYLENE GLYCOL, Protein DJ-1 | | Authors: | Tashiro, S, Wu, C.-X, Hoang, Q.Q, Caaveiro, J.M.M, Tsumoto, K. | | Deposit date: | 2014-03-04 | | Release date: | 2014-04-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Thermodynamic and Structural Characterization of the Specific Binding of Zn(II) to Human Protein DJ-1.
Biochemistry, 53, 2014
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2O2H
 | | Crystal structure of haloalkane dehalogenase Rv2579 from Mycobacterium tuberculosis complexed with 1,2-dichloroethane | | Descriptor: | 1,2-DICHLOROETHANE, ACETATE ION, CHLORIDE ION, ... | | Authors: | Mazumdar, P.A, Hulecki, J, Cherney, M.M, Garen, C.R, James, M.N.G, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2006-11-29 | | Release date: | 2007-11-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of haloalkane dehalogenase Rv2579 from Mycobacterium tuberculosis complexed with 1,2-dichloroethane
TO BE PUBLISHED
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3RAU
 | | Crystal structure of the HD-PTP Bro1 domain | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, GLYCEROL, ... | | Authors: | Mu, R.L, Jiang, J.S, Snyder, G, Smith, P, Xiao, T. | | Deposit date: | 2011-03-28 | | Release date: | 2011-09-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Phe105 Loop of Alix Bro1 Domain Plays a Key Role in HIV-1 Release.
Structure, 19, 2011
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4K1B
 | | Structure of PIM-1 kinase bound to N-(5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-((((3R,4R)-3-fluoropiperidin-4-yl)methyl)amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Descriptor: | N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | | Deposit date: | 2013-04-04 | | Release date: | 2013-05-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.082 Å) | | Cite: | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Bioorg.Med.Chem.Lett., 23, 2013
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1NPV
 | | Crystal structure of HIV-1 protease complexed with LDC271 | | Descriptor: | POL polyprotein, {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Authors: | Smith, A.B. | | Deposit date: | 2003-01-20 | | Release date: | 2003-02-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors.
J.Med.Chem., 46, 2003
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9JKF
 | | Asymmetric structure of cleaved HIV-1 Tri FPPR envelope glycoprotein trimer in amphipol-lipid nanodiscs (Tri FPPR.1) | | Descriptor: | 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Qi, Y, Zhang, S, Sodroski, J, Mao, Y. | | Deposit date: | 2024-09-16 | | Release date: | 2025-02-26 | | Last modified: | 2025-04-02 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | The membrane-proximal external region of human immunodeficiency virus (HIV-1) envelope glycoprotein trimers in A18-lipid nanodiscs.
Commun Biol, 8, 2025
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3WZJ
 | | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(6-(cyclohexylamino)-8-(((tetrahydro-2H-pyran-4-yl)methyl)amino)imidazo[1,2-b]pyridazin-3-yl)-N-cyclopropylbenzamide | | Descriptor: | 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide, Dual specificity protein kinase TTK | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | | Deposit date: | 2014-09-29 | | Release date: | 2015-02-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity.
J.Med.Chem., 58, 2015
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1WBK
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6MKL
 | | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-142 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Das, D, Mitsuya, H. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-function analysis of darunavir-resistant-P51 HIV-1 protease in complex with GRL-142.
To Be Published
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4JPW
 | | Crystal structure of broadly and potently neutralizing antibody 12a21 in complex with hiv-1 strain 93th057 gp120 mutant | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HEAVY CHAIN OF ANTIBODY 12A21, ... | | Authors: | Acharya, P, Luongo, T, Zhou, T, Kwong, P.D. | | Deposit date: | 2013-03-19 | | Release date: | 2013-04-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.904 Å) | | Cite: | Somatic mutations of the immunoglobulin framework are generally required for broad and potent HIV-1 neutralization.
Cell(Cambridge,Mass.), 153, 2013
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1UUI
 | | NMR structure of a synthetic small molecule, rbt158, bound to HIV-1 TAR RNA | | Descriptor: | 4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOXYBENZYL]PIPERAZIN-1-IUM, 5'-R(*GP*GP*CP*AP*GP*AP*UP*CP*UP*GP*AP*GP*CP* CP*UP*GP*GP*GP*AP*GP*CP*UP*CP*UP*CP*UP*GP*CP*C)-3' | | Authors: | Davis, B, Afshar, M, Varani, G, Karn, J, Murchie, A.I.H, Lentzen, G, Drysdale, M.J, Potter, A.J, Bower, J, Aboul-Ela, F. | | Deposit date: | 2003-12-19 | | Release date: | 2004-02-12 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Rational Design of Inhibitors of HIV-1 Tar RNA Through the Stabilisation of Electrostatic "Hot Spots"
J.Mol.Biol., 336, 2004
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4Q1X
 | | Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ASPARTYL PROTEASE, GLYCEROL, ... | | Authors: | Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A. | | Deposit date: | 2014-04-04 | | Release date: | 2015-02-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease.
J.Am.Chem.Soc., 136, 2014
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2XSU
 | | Crystal structure of the A72G mutant of Acinetobacter radioresistens catechol 1,2 dioxygenase | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL, CATECHOL 1,2 DIOXYGENASE, FE (III) ION | | Authors: | Micalella, C, Martignon, S, Bruno, S, Rizzi, M. | | Deposit date: | 2010-09-30 | | Release date: | 2010-10-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-Ray Crystallography, Mass Spectrometry and Single Crystal Microspectrophotometry: A Multidisciplinary Characterization of Catechol 1,2 Dioxygenase.
Biochim.Biophys.Acta, 1814, 2011
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4BZN
 | | Crystal structure of PIM1 in complex with a Pyrrolo(1,2-a)Pyrazinone inhibitor | | Descriptor: | N-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide, SERINE/THREONINE-PROTEIN KINASE PIM-1 | | Authors: | Casale, E, Casuscelli, F, Ardini, E, Avanzi, N, Cervi, G, D'Anello, M, Donati, D, Faiardi, D, Ferguson, R.D, Fogliatto, G, Galvani, A, Marsiglio, A, Mirizzi, D.G, Montemartini, M, Orrenius, C, Papeo, G, Piutti, C, Salom, B, Felder, E.R. | | Deposit date: | 2013-07-29 | | Release date: | 2013-10-30 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Optimization of Pyrrolo[1,2-A]Pyrazinones Leads to Novel and Selective Inhibitors of Pim Kinases.
Bioorg.Med.Chem., 21, 2013
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5OU0
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 37 | | Descriptor: | 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | Deposit date: | 2017-08-23 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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2ON3
 | | A structural insight into the inhibition of human and Leishmania donovani ornithine decarboxylases by 3-aminooxy-1-aminopropane | | Descriptor: | 3-AMINOOXY-1-AMINOPROPANE, Ornithine decarboxylase | | Authors: | Dufe, V.T, Ingner, D, Heby, O, Khomutov, A.R, Persson, L, Al-Karadaghi, S. | | Deposit date: | 2007-01-23 | | Release date: | 2007-07-17 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A structural insight into the inhibition of human and Leishmania donovani ornithine decarboxylases by 1-amino-oxy-3-aminopropane.
Biochem.J., 405, 2007
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2OPR
 | | Crystal Structure of K101E Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X. | | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Short, S.A, Chan, J.H, Kleim, J, Stammers, D.K. | | Deposit date: | 2007-01-30 | | Release date: | 2007-05-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases.
J.Med.Chem., 50, 2007
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4D4C
 | | The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManDMJ | | Descriptor: | 1,2-ETHANEDIOL, 1-DEOXYMANNOJIRIMYCIN, ALPHA-1,6-MANNANASE, ... | | Authors: | Thompson, A.J, Speciale, G, Iglesias-Fernandez, J, Hakki, Z, Belz, T, Cartmell, A, Spears, R.J, Stepper, J, Gilbert, H.J, Rovira, C, Williams, S.J, Davies, G.J. | | Deposit date: | 2014-10-27 | | Release date: | 2015-03-25 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Evidence for a Boat Conformation at the Transition State of Gh76 Alpha-1,6-Mannanases- Key Enzymes in Bacterial and Fungal Mannoprotein Metabolism
Angew.Chem.Int.Ed.Engl., 54, 2015
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3A9C
 | | Crystal structure of ribose-1,5-bisphosphate isomerase from Thermococcus kodakaraensis KOD1 in complex with ribulose-1,5-bisphosphate | | Descriptor: | DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, RIBULOSE-1,5-DIPHOSPHATE, ... | | Authors: | Nakamura, A, Fujihashi, M, Nishiba, Y, Yoshida, S, Yano, A, Atomi, H, Imanaka, T, Miki, K. | | Deposit date: | 2009-10-22 | | Release date: | 2010-11-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Dynamic, ligand-dependent conformational change triggers reaction of ribose-1,5-bisphosphate isomerase from Thermococcus kodakarensis KOD1
J.Biol.Chem., 287, 2012
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3WZK
 | | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH N-cyclopropyl-4-(8-((thiophen-2-ylmethyl)amino)imidazo[1,2-a]pyrazin-3-yl)benzamide | | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | | Deposit date: | 2014-09-29 | | Release date: | 2015-02-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity.
J.Med.Chem., 58, 2015
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4KBA
 | | CK1d in complex with 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine inhibitor | | Descriptor: | 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine, Casein kinase I isoform delta, SULFATE ION | | Authors: | Liu, S. | | Deposit date: | 2013-04-23 | | Release date: | 2013-09-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Ligand-protein interactions of selective casein kinase 1 delta inhibitors.
J.Med.Chem., 56, 2013
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