6ULC
 
 | | Structure of full-length, fully glycosylated, non-modified HIV-1 gp160 bound to PG16 Fab at a nominal resolution of 4.6 Angstrom | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Pan, J, Chen, B, Harrison, S.C. | | Deposit date: | 2019-10-07 | | Release date: | 2020-04-29 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Cryo-EM Structure of Full-length HIV-1 Env Bound With the Fab of Antibody PG16.
J.Mol.Biol., 432, 2020
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1PVX
 | | DO-1,4-BETA-XYLANASE, ROOM TEMPERATURE, PH 4.5 | | Descriptor: | PROTEIN (ENDO-1,4-BETA-XYLANASE) | | Authors: | Rajeshkumar, P, Eswaramoorthy, S, Vithayathil, P.J, Viswamitra, M.A. | | Deposit date: | 1998-10-20 | | Release date: | 1999-10-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | The tertiary structure at 1.59 A resolution and the proposed amino acid sequence of a family-11 xylanase from the thermophilic fungus Paecilomyces varioti bainier.
J.Mol.Biol., 295, 2000
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4QYH
 | | CHK1 kinase domain in complex with diazacarbazole GNE-783 | | Descriptor: | 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Wiesmann, C, Wu, P. | | Deposit date: | 2014-07-24 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1.
Bioorg.Med.Chem.Lett., 24, 2014
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3IMK
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5OPS
 | | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | | Descriptor: | 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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3I0Z
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4D4A
 | | Structure of the catalytic domain (BcGH76) of the Bacillus circulans GH76 alpha mannanase, Aman6. | | Descriptor: | 1,2-ETHANEDIOL, 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: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.4 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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2W3I
 | | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 2 | | Descriptor: | (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | | Deposit date: | 2008-11-12 | | Release date: | 2009-04-07 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action.
Bioorg.Med.Chem., 17, 2009
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3SI9
 | | Crystal structure of Dihydrodipicolinate Synthase from Bartonella Henselae | | Descriptor: | 1,2-ETHANEDIOL, Dihydrodipicolinate synthase | | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID), Staker, B.L, Abendroth, J, Sankaran, B. | | Deposit date: | 2011-06-17 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Cloning, expression, purification, crystallization and X-ray diffraction analysis of dihydrodipicolinate synthase from the human pathogenic bacterium Bartonella henselae strain Houston-1 at 2.1 angstrom resolution.
Acta Crystallogr F Struct Biol Commun, 72, 2016
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3E10
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4CPX
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Synthesis of P1'-functionalized macrocyclic transition-state mimicking HIV-1 protease inhibitors encompassing a tertiary alcohol.
J. Med. Chem., 57, 2014
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1Z1H
 | | HIV-1 protease complexed with macrocyclic peptidomimetic inhibitor 3 | | Descriptor: | N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-11-YL]ETHYL}-N-ISOPENTYLBENZENESULFONAMIDE, Pol polyprotein, SULFATE ION | | Authors: | Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. | | Deposit date: | 2005-03-04 | | Release date: | 2005-03-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease
Biochemistry, 38, 1999
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3NQP
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3ZT4
 | | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | | Descriptor: | 1,2-ETHANEDIOL, 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ... | | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C, Deadman, J.J. | | Deposit date: | 2011-07-01 | | Release date: | 2012-07-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design
Plos One, 7, 2012
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3ZT3
 | | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | | Descriptor: | 1,2-ETHANEDIOL, 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ... | | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | | Deposit date: | 2011-07-01 | | Release date: | 2012-07-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
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3GSS
 | | HUMAN GLUTATHIONE S-TRANSFERASE P1-1 IN COMPLEX WITH ETHACRYNIC ACID-GLUTATHIONE CONJUGATE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ETHACRYNIC ACID, GLUTATHIONE, ... | | Authors: | Oakley, A.J, Rossjohn, J, Parker, M.W. | | Deposit date: | 1996-10-29 | | Release date: | 1997-11-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The three-dimensional structure of the human Pi class glutathione transferase P1-1 in complex with the inhibitor ethacrynic acid and its glutathione conjugate.
Biochemistry, 36, 1997
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4Y7U
 | | Structural analysis of MurU | | Descriptor: | 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucopyranose, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine, GLYCEROL, ... | | Authors: | Renner-Schneck, M.G, Stehle, T. | | Deposit date: | 2015-02-16 | | Release date: | 2015-03-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of the N-Acetylmuramic Acid alpha-1-Phosphate (MurNAc-alpha 1-P) Uridylyltransferase MurU, a Minimal Sugar Nucleotidyltransferase and Potential Drug Target Enzyme in Gram-negative Pathogens.
J.Biol.Chem., 290, 2015
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4S1R
 | | Crystal structure of a VRC01-lineage antibody, 45-VRC01.H08.F-117225, in complex with clade A/E HIV-1 gp120 core | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab of VRC01 light chain, Fab of VRC01-lineage antibody,45-VRC01.H08.F-117225 heavy chain, ... | | Authors: | Kwon, Y.D, Yang, Y, Zhang, B, Kwong, P.D. | | Deposit date: | 2015-01-14 | | Release date: | 2015-04-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.214 Å) | | Cite: | Maturation and Diversity of the VRC01-Antibody Lineage over 15 Years of Chronic HIV-1 Infection.
Cell(Cambridge,Mass.), 161, 2015
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3TC8
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4RL0
 | | Structural and mechanistic insights into NDM-1 catalyzed hydrolysis of cephalosporins | | Descriptor: | (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase NDM-1, ZINC ION | | Authors: | Feng, H, Ding, J, Zhu, D, Liu, X, Xu, X, Zhang, Y, Zang, S, Wang, D.-C, Liu, W. | | Deposit date: | 2014-10-14 | | Release date: | 2014-11-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural and Mechanistic Insights into NDM-1 Catalyzed Hydrolysis of Cephalosporins.
J.Am.Chem.Soc., 136, 2014
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3OT2
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3IXO
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5OPU
 | | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | | Descriptor: | 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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3BFU
 | | Structure of the ligand-binding core of GluR2 in complex with the agonist (R)-TDPA at 1.95 A resolution | | Descriptor: | (2R)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propanoic acid, Glutamate receptor 2 | | Authors: | Beich-Frandsen, M, Mirza, O, Vestergaard, B, Gajhede, M, Kastrup, J.S. | | Deposit date: | 2007-11-23 | | Release date: | 2008-10-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structures of the ligand-binding core of iGluR2 in complex with the agonists (R)- and (S)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propionic acid explain their unusual equipotency.
J.Med.Chem., 51, 2008
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1AGF
 | | ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGKKRYKL-5R MUTATION) | | Descriptor: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGKKRYKL - 5R MUTATION) | | Authors: | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | | Deposit date: | 1997-03-24 | | Release date: | 1997-06-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8.
J.Exp.Med., 184, 1996
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