3HY9
 
 | | Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound | | Descriptor: | (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide, CALCIUM ION, Catalytic Domain of ADAMTS-5, ... | | Authors: | Shieh, H.-S, Williams, J.M, Caspers, N, Mathis, K.J, Tortorella, M.D, Tomasselli, A. | | Deposit date: | 2009-06-22 | | Release date: | 2009-07-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
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5UR5
 | | PYR1 bound to the rationally designed agonist 4m | | Descriptor: | Abscisic acid receptor PYR1, GLYCEROL, N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide, ... | | Authors: | Peterson, F.C, Vaidya, A, Jensen, D.R, Volkman, B.F, Cutler, S.R. | | Deposit date: | 2017-02-09 | | Release date: | 2017-11-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | A Rationally Designed Agonist Defines Subfamily IIIA Abscisic Acid Receptors As Critical Targets for Manipulating Transpiration.
ACS Chem. Biol., 12, 2017
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2W5U
 | | Flavodoxin from Helicobacter pylori in complex with the C3 inhibitor | | Descriptor: | FLAVIN MONONUCLEOTIDE, Flavodoxin, [2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium | | Authors: | Cremades, N, Perez-Dorado, I, Hermoso, J.A, Martinez-Julvez, M, Sancho, J. | | Deposit date: | 2008-12-12 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Discovery of Specific Flavodoxin Inhibitors as Potential Therapeutic Agents Against Helicobacter Pylori Infection.
Acs Chem.Biol., 4, 2009
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3HYE
 | | Crystal structure of 20S proteasome in complex with hydroxylated salinosporamide | | Descriptor: | (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carbaldehyde, Proteasome component C1, Proteasome component C11, ... | | Authors: | Groll, M, Arthur, K.A.M, Macherla, V.R, Manam, R.R, Potts, B.C. | | Deposit date: | 2009-06-22 | | Release date: | 2009-09-15 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Snapshots of the fluorosalinosporamide/20S complex offer mechanistic insights for fine tuning proteasome inhibition
J.Med.Chem., 52, 2009
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4D8P
 | | Structural and functional studies of the trans-encoded HLA-DQ2.3 (DQA1*03:01/DQB1*02:01) molecule | | Descriptor: | GLYCEROL, HLA-DQA1 protein, Peptide from Gamma-gliadin,HLA class II histocompatibility antigen, ... | | Authors: | Kim, C.-Y, Hotta, K, Mathews, I.I, Chen, X. | | Deposit date: | 2012-01-11 | | Release date: | 2012-03-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structural and functional studies of trans-encoded HLA-DQ2.3 (DQA1*03:01/DQB1*02:01) protein molecule
J.Biol.Chem., 287, 2012
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2VQT
 | | Structural and biochemical evidence for a boat-like transition state in beta-mannosidases | | Descriptor: | (2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-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: | 2008-03-18 | | Release date: | 2008-04-08 | | 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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5YSP
 | | Pyrophosphate-dependent kinase in the ribokinase family complexed with a pyrophosphate analog and myo-inositol | | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, MAGNESIUM ION, METHYLENEDIPHOSPHONIC ACID, ... | | Authors: | Nagata, R, Fujihashi, M, Miki, K. | | Deposit date: | 2017-11-14 | | Release date: | 2018-05-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Identification of a pyrophosphate-dependent kinase and its donor selectivity determinants.
Nat Commun, 9, 2018
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3I5Z
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5TJ9
 | | 2.6 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with Aristeromycin and NAD | | Descriptor: | (1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol, Adenosylhomocysteinase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Minasov, G, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Bishop, B, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-10-04 | | Release date: | 2016-10-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 2.6 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with Aristeromycin and NAD
To Be Published
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5TNN
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4RYZ
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5QF2
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000187a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.772 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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6BLH
 | | RSV G central conserved region bound to Fab CB017.5 | | Descriptor: | 1,2-ETHANEDIOL, Fab CB017.5 heavy chain, Fab CB017.5 light chain, ... | | Authors: | Jones, H.G, McLellan, J.S, Langedijk, J.P. | | Deposit date: | 2017-11-10 | | Release date: | 2018-02-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for recognition of the central conserved region of RSV G by neutralizing human antibodies.
PLoS Pathog., 14, 2018
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5QFL
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000206a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.824 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QJZ
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1696822287 | | Descriptor: | (1R)-1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine, 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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7DPI
 | | Plasmodium falciparum cytoplasmic Phenylalanyl-tRNA synthetase in complex with BRD7929 | | Descriptor: | (8R,9S,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide, MAGNESIUM ION, Phenylalanine--tRNA ligase, ... | | Authors: | Manmohan, S, Malhotra, N, Harlos, K, Manickam, Y, Sharma, A. | | Deposit date: | 2020-12-19 | | Release date: | 2022-03-23 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.597 Å) | | Cite: | Inhibition of Plasmodium falciparum phenylalanine tRNA synthetase provides opportunity for antimalarial drug development.
Structure, 30, 2022
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4S35
 | | AMPPCP and TMP bound Crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Biswas, A, Jeyakanthan, J, Sekar, K, Kuramitsu, S, Yokoyama, S. | | Deposit date: | 2015-01-26 | | Release date: | 2016-01-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural studies of a hyperthermophilic thymidylate kinase enzyme reveal conformational substates along the reaction coordinate.
Febs J., 284, 2017
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5T72
 | | Human carboanhydrase F131C_C206S double mutant in complex with 2 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(HYDROXYMERCURY)BENZOIC ACID, 4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide, ... | | Authors: | DuBay, K.H, Iwan, K, Osorio-Planes, L, Geissler, P, Groll, M, Trauner, D, Broichhagen, J. | | Deposit date: | 2016-09-02 | | Release date: | 2017-09-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | A Predictive Approach for the Optical Control of Carbonic Anhydrase II Activity.
ACS Chem. Biol., 13, 2018
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1EOM
 | | CRYSTAL STRUCTURE OF THE COMPLEX OF ENDO-BETA-N-ACETYLGLUCOSAMINIDASE F3 WITH A BIANTENNARY COMPLEX OCTASACCHARIDE | | Descriptor: | ENDO-BETA-N-ACETYLGLUCOSAMINIDASE F3, SULFATE ION, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Waddling, C.A, Plummer Jr, T.H, Tarentino, A.L, Van Roey, P. | | Deposit date: | 2000-03-23 | | Release date: | 2000-07-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for the substrate specificity of endo-beta-N-acetylglucosaminidase F(3).
Biochemistry, 39, 2000
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4RMI
 | | Human Sirt2 in complex with SirReal1 and Ac-Lys-OTC peptide | | Descriptor: | Ac-Lys-OTC peptide, N-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | | Deposit date: | 2014-10-21 | | Release date: | 2015-02-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site.
Nat Commun, 6, 2015
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5TE0
 | | Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120 | | Descriptor: | AP2-associated protein kinase 1, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Counago, R.M, Elkins, J.M, Bountra, C, Arruda, P, Edwards, A.M, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-20 | | Release date: | 2016-11-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120
To Be Published
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3E11
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2VO5
 | | Structural and biochemical evidence for a boat-like transition state in beta-mannosidases | | Descriptor: | (1R,4R,5R,7R,8R)-2-Benzyl-5-hydroxymethyl-2-aza-bicyclo[2.2.2]octane-4,7,8-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: | 2008-02-08 | | Release date: | 2008-04-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases.
Nat.Chem.Biol., 4, 2008
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5W6E
 | | PDE1b complexed with compound 3S | | Descriptor: | 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2017-06-16 | | Release date: | 2018-05-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Potent and Selective Periphery-Restricted Quinazoline Inhibitors of the Cyclic Nucleotide Phosphodiesterase PDE1.
J. Med. Chem., 61, 2018
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3HXW
 | | Crystal Structure of catalytic fragment of E. coli AlaRS in complex with SerSA | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, ... | | Authors: | Guo, M, Yang, X.-L, Schimmel, P. | | Deposit date: | 2009-06-22 | | Release date: | 2009-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Paradox of mistranslation of serine for alanine caused by AlaRS recognition dilemma.
Nature, 462, 2009
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