1REV
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![BU of 1rev by Molmil](/molmil-images/mine/1rev) | HIV-1 REVERSE TRANSCRIPTASE | Descriptor: | 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, HIV-1 REVERSE TRANSCRIPTASE, MAGNESIUM ION | Authors: | Ren, J, Esnouf, R, Hopkins, A, Ross, C, Jones, Y, Stammers, D, Stuart, D. | Deposit date: | 1995-09-17 | Release date: | 1996-10-14 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The structure of HIV-1 reverse transcriptase complexed with 9-chloro-TIBO: lessons for inhibitor design. Structure, 3, 1995
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1RTJ
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![BU of 1rtj by Molmil](/molmil-images/mine/1rtj) | MECHANISM OF INHIBITION OF HIV-1 REVERSE TRANSCRIPTASE BY NON-NUCLEOSIDE INHIBITORS | Descriptor: | HIV-1 REVERSE TRANSCRIPTASE | Authors: | Ren, J, Esnouf, R, Ross, C, Jones, Y, Stammers, D, Stuart, D. | Deposit date: | 1995-05-03 | Release date: | 1996-04-03 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Mechanism of inhibition of HIV-1 reverse transcriptase by non-nucleoside inhibitors. Nat.Struct.Biol., 2, 1995
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3BXM
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![BU of 3bxm by Molmil](/molmil-images/mine/3bxm) | Structure of an inactive mutant of human glutamate carboxypeptidase II [GCPII(E424A)] in complex with N-acetyl-Asp-Glu (NAAG) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Lubkowski, J, Barinka, C. | Deposit date: | 2008-01-14 | Release date: | 2009-01-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Reaction mechanism of glutamate carboxypeptidase II revealed by mutagenesis, X-ray crystallography, and computational methods. Biochemistry, 48, 2009
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1UTR
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![BU of 1utr by Molmil](/molmil-images/mine/1utr) | UTEROGLOBIN-PCB COMPLEX (REDUCED FORM) | Descriptor: | 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL, UTEROGLOBIN | Authors: | Hard, T, Barnes, H.J, Larsson, C, Gustafsson, J.-A, Lund, J. | Deposit date: | 1995-09-01 | Release date: | 1995-12-07 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of a mammalian PCB-binding protein in complex with a PCB. Nat.Struct.Biol., 2, 1995
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3I25
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![BU of 3i25 by Molmil](/molmil-images/mine/3i25) | Potent Beta-Secretase 1 hydroxyethylene Inhibitor | Descriptor: | Beta-secretase 1, N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | Authors: | Lindberg, J.D, Borkakoti, N, Nystrom, S. | Deposit date: | 2009-06-29 | Release date: | 2010-06-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of potent BACE-1 inhibitors containing a new hydroxyethylene (HE) scaffold: exploration of P1' alkoxy residues and an aminoethylene (AE) central core Bioorg.Med.Chem., 18, 2010
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2YEQ
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![BU of 2yeq by Molmil](/molmil-images/mine/2yeq) | Structure of PhoD | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ALKALINE PHOSPHATASE D, ... | Authors: | Lillington, J.E.D, Rodriguez, F, Roversi, P, Johnson, S.J, Berks, B, Lea, S.M. | Deposit date: | 2011-03-30 | Release date: | 2012-04-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Crystal Structure of the Bacillus Subtilis Phosphodiesterase Phod Reveals an Iron and Calcium-Containing Active Site. J.Biol.Chem., 289, 2014
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1SME
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![BU of 1sme by Molmil](/molmil-images/mine/1sme) | PLASMEPSIN II, A HEMOGLOBIN-DEGRADING ENZYME FROM PLASMODIUM FALCIPARUM, IN COMPLEX WITH PEPSTATIN A | Descriptor: | PLASMEPSIN II, Pepstatin | Authors: | Silva, A.M, Lee, A.Y, Gulnik, S.V, Goldberg, D.E, Erickson, J.W. | Deposit date: | 1996-06-11 | Release date: | 1997-01-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure and inhibition of plasmepsin II, a hemoglobin-degrading enzyme from Plasmodium falciparum. Proc.Natl.Acad.Sci.USA, 93, 1996
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6B69
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![BU of 6b69 by Molmil](/molmil-images/mine/6b69) | Beta-Lactamase, 500ms timepoint, mixed, shards crystal form | Descriptor: | (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, (2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, ... | Authors: | Pandey, S, Schmidt, M. | Deposit date: | 2017-10-01 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
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6B6D
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![BU of 6b6d by Molmil](/molmil-images/mine/6b6d) | Beta-Lactamase, mixed with Ceftriaxone, needles crystal form, 100ms | Descriptor: | (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, Ceftriaxone | Authors: | Pandey, S, Schmidt, M. | Deposit date: | 2017-10-01 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
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6B5Y
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![BU of 6b5y by Molmil](/molmil-images/mine/6b5y) | Beta-lactamase, mixed with Ceftriaxone, 30ms time point, Shards crystal form | Descriptor: | Beta-lactamase, Ceftriaxone, PHOSPHATE ION | Authors: | Pandey, S, Schmidt, M. | Deposit date: | 2017-09-29 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
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6B6B
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![BU of 6b6b by Molmil](/molmil-images/mine/6b6b) | |
6B6A
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![BU of 6b6a by Molmil](/molmil-images/mine/6b6a) | Beta-Lactamase, 2secs timepoint, mixed, shards crystal form | Descriptor: | (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, Ceftriaxone, ... | Authors: | Pandey, S, Schmidt, M. | Deposit date: | 2017-10-01 | Release date: | 2018-06-27 | Last modified: | 2020-01-15 | Method: | X-RAY DIFFRACTION (2.298 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
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6B6C
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![BU of 6b6c by Molmil](/molmil-images/mine/6b6c) | |
6B6E
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![BU of 6b6e by Molmil](/molmil-images/mine/6b6e) | Beta-Lactamase, mixed with Ceftriaxone, needles crystal form, 500ms | Descriptor: | (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, Ceftriaxone | Authors: | Pandey, S, Schmidt, M. | Deposit date: | 2017-10-01 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.901 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
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6B68
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![BU of 6b68 by Molmil](/molmil-images/mine/6b68) | Beta-Lactamase, 100ms timepoint, mixed, shards crystal form | Descriptor: | (2R)-2-[(1S)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-hydroxyethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, Ceftriaxone, ... | Authors: | Pandey, S, Schmidt, M. | Deposit date: | 2017-10-01 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
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4J6I
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![BU of 4j6i by Molmil](/molmil-images/mine/4j6i) | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform | Descriptor: | 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Murray, J.M, Rouge, L, Wu, P. | Deposit date: | 2013-02-11 | Release date: | 2013-08-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform. Bioorg.Med.Chem.Lett., 23, 2013
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6B5X
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![BU of 6b5x by Molmil](/molmil-images/mine/6b5x) | Beta-Lactamase, unmixed shards crystal form | Descriptor: | Beta-lactamase, PHOSPHATE ION | Authors: | Pandey, S. | Deposit date: | 2017-09-29 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography. BMC Biol., 16, 2018
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6B6F
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![BU of 6b6f by Molmil](/molmil-images/mine/6b6f) | |
4KPS
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![BU of 4kps by Molmil](/molmil-images/mine/4kps) | Structure and receptor binding specificity of the hemagglutinin H13 from avian influenza A virus H13N6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose, ... | Authors: | Lu, X, Qi, J, Shi, Y, Gao, G. | Deposit date: | 2013-05-14 | Release date: | 2013-07-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.587 Å) | Cite: | Structure and Receptor Binding Specificity of Hemagglutinin H13 from Avian Influenza A Virus H13N6 J.Virol., 87, 2013
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4KPQ
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![BU of 4kpq by Molmil](/molmil-images/mine/4kpq) | Structure and receptor binding specificity of the hemagglutinin H13 from avian influenza A virus H13N6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin | Authors: | Lu, X, Qi, J, Shi, Y, Gao, G. | Deposit date: | 2013-05-14 | Release date: | 2013-07-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.502 Å) | Cite: | Structure and Receptor Binding Specificity of Hemagglutinin H13 from Avian Influenza A Virus H13N6 J.Virol., 87, 2013
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3Q96
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![BU of 3q96 by Molmil](/molmil-images/mine/3q96) | B-Raf kinase domain in complex with a tetrahydronaphthalene inhibitor | Descriptor: | (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide, Serine/threonine-protein kinase B-raf | Authors: | Sintchak, M.D, Aertgeerts, K, Yano, J. | Deposit date: | 2011-01-07 | Release date: | 2011-03-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Design and optimization of potent and orally bioavailable tetrahydronaphthalene raf inhibitors. J.Med.Chem., 54, 2011
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1JLB
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![BU of 1jlb by Molmil](/molmil-images/mine/1jlb) | CRYSTAL STRUCTURE OF Y181C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH NEVIRAPINE | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 RT A-chain, HIV-1 RT B-chain | Authors: | Ren, J, Nichols, C, Bird, L, Chamberlain, P, Weaver, K, Short, S, Stuart, D.I, Stammers, D.K. | Deposit date: | 2001-07-16 | Release date: | 2001-10-03 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors. J.Mol.Biol., 312, 2001
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1JLQ
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![BU of 1jlq by Molmil](/molmil-images/mine/1jlq) | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH 739W94 | Descriptor: | 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE, HIV-1 RT, A-CHAIN, ... | Authors: | Ren, J, Stuart, D.I, Stammers, D.K. | Deposit date: | 2001-07-16 | Release date: | 2001-08-22 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | 2-Amino-6-arylsulfonylbenzonitriles as non-nucleoside reverse transcriptase inhibitors of HIV-1. J.Med.Chem., 44, 2001
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8P41
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![BU of 8p41 by Molmil](/molmil-images/mine/8p41) | Crystal structure of glucocerebrosidase in complex with allosteric activator | Descriptor: | 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Schulze, M.-S. | Deposit date: | 2023-05-18 | Release date: | 2024-03-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Identification of ss-Glucocerebrosidase Activators for Glucosylceramide hydrolysis. Chemmedchem, 19, 2024
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8P3E
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![BU of 8p3e by Molmil](/molmil-images/mine/8p3e) | Crystal structure of glucocerebrosidase in complex with allosteric activator | Descriptor: | 2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Schulze, M.-S. | Deposit date: | 2023-05-17 | Release date: | 2024-03-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Identification of ss-Glucocerebrosidase Activators for Glucosylceramide hydrolysis. Chemmedchem, 19, 2024
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