4QTO
 
 | | 1.65 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus with BME-modified Cys289 and PEG molecule in active site | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Betaine aldehyde dehydrogenase, ... | | Authors: | Halavaty, A.S, Minasov, G, Dubrovska, I, Winsor, J, Shuvalova, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-07-08 | | Release date: | 2014-07-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus.
Acta Crystallogr.,Sect.D, 71, 2015
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7LE0
 | | HIV-1 Protease WT (NL4-3) in Complex with a Darunavir Derivative | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.952 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7LDZ
 | | HIV-1 Protease WT (NL4-3) in Complex with GRL-98065 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.861 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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3EGE
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1XWW
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1OIT
 | | Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | | Descriptor: | 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Byth, K.F, Culshaw, J.D, Ellston, R.P.A, Green, S, Minshull, C.A, Norman, R.A, Pauptit, R.A, Thomas, A.P, Jewsbury, P.J. | | Deposit date: | 2003-06-24 | | Release date: | 2003-09-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Imidazo[1,2-A]Pyridines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Identified Through Structure-Based Hybridisation
Bioorg.Med.Chem.Lett., 13, 2003
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4E1M
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1XYN
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2O2U
 | | Crystal structure of human JNK3 complexed with N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide | | Descriptor: | Mitogen-activated protein kinase 10, N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide | | Authors: | Somers, D, Rowland, P. | | Deposit date: | 2006-11-30 | | Release date: | 2007-02-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3.
Bioorg.Med.Chem.Lett., 17, 2007
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2A3U
 | | Crystal structure of sulbactam bound to E166A variant of SHV-1 beta-lactamase | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, ... | | Authors: | Padayatti, P.S, Helfand, M.S, Totir, M.A, Carey, M.P, Carey, P.R, Bonomo, R.A, van den Akker, F. | | Deposit date: | 2005-06-27 | | Release date: | 2005-08-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | High Resolution Crystal Structures of the trans-Enamine Intermediates Formed by Sulbactam and Clavulanic Acid and E166A SHV-1 {beta}-Lactamase.
J.Biol.Chem., 280, 2005
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1Y0M
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2BQV
 | | HIV-1 protease in complex with inhibitor AHA455 | | Descriptor: | 6-AMINO HEXANOIC ACID, HIV-1 PROTEASE | | Authors: | Unge, T, Ekegren, J.K, Schenk, H.V, Zreik Safa, M, Wallberg, H, Samuelsson, B, Hallberg, A. | | Deposit date: | 2005-04-28 | | Release date: | 2005-12-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A New Class of HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimicking Scaffold.
J.Med.Chem., 48, 2005
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3T4E
 | | 1.95 Angstrom Crystal Structure of Shikimate 5-dehydrogenase (AroE) from Salmonella enterica subsp. enterica serovar Typhimurium in Complex with NAD | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PHOSPHATE ION, Quinate/shikimate dehydrogenase | | Authors: | Minasov, G, Light, S.H, Halavaty, A, Shuvalova, L, Dubrovska, I, Winsor, J, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-07-25 | | Release date: | 2011-08-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 1.95 Angstrom Crystal Structure of Shikimate 5-dehydrogenase (AroE) from Salmonella enterica subsp. enterica serovar Typhimurium in Complex with NAD.
TO BE PUBLISHED
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3P8G
 | | Crystal Structure of MT-SP1 in complex with benzamidine | | Descriptor: | 1,2-ETHANEDIOL, BENZAMIDINE, GLUTATHIONE, ... | | Authors: | Yuan, C, Huang, M, Chen, L. | | Deposit date: | 2010-10-13 | | Release date: | 2011-08-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure of catalytic domain of Matriptase in complex with Sunflower trypsin inhibitor-1.
Bmc Struct.Biol., 11, 2011
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3HBK
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2Z79
 | | High resolution crystal structure of a glycoside hydrolase family 11 xylanase of Bacillus subtilis | | Descriptor: | Endo-1,4-beta-xylanase A, GLYCEROL | | Authors: | Vandermarliere, E, Bourgois, T.M, Strelkov, S.V, Delcour, J.A, Courtin, C.M, Rabijns, A. | | Deposit date: | 2007-08-16 | | Release date: | 2007-12-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystallographic analysis shows substrate binding at the -3 to +1 active-site subsites and at the surface of glycoside hydrolase family 11 endo-1,4-beta-xylanases.
Biochem.J., 410, 2008
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3LWC
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3LIQ
 | | Crystal Structure of HTLV protease complexed with the inhibitor, KNI-10673 | | Descriptor: | (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide, Protease | | Authors: | Satoh, T, Li, M, Nguyen, J, Kiso, Y, Wlodawer, A, Gustchina, A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
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2ZD8
 | | SHV-1 class A beta-lactamase complexed with meropenem | | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | | Authors: | Nukaga, M, Knox, J.R, Hujer, A, Bonomo, R.A. | | Deposit date: | 2007-11-20 | | Release date: | 2008-09-30 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Inhibition of class A beta-lactamases by carbapenems: crystallographic observation of two conformations of meropenem in SHV-1.
J.Am.Chem.Soc., 130, 2008
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3DFS
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3L8E
 | | Crystal Structure of apo form of D,D-heptose 1.7-bisphosphate phosphatase from E. Coli | | Descriptor: | ACETIC ACID, D,D-heptose 1,7-bisphosphate phosphatase, ZINC ION | | Authors: | Nguyen, H, Peisach, E, Allen, K.N. | | Deposit date: | 2009-12-31 | | Release date: | 2010-02-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structural Determinants of Substrate Recognition in the HAD Superfamily Member d-glycero-d-manno-Heptose-1,7-bisphosphate Phosphatase (GmhB) .
Biochemistry, 49, 2010
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4J1X
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4EUT
 | | Structure of BX-795 Complexed with Unphosphorylated Human TBK1 Kinase-ULD Domain | | Descriptor: | IODIDE ION, N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide, SULFATE ION, ... | | Authors: | Ma, X, Helgason, E, Phung, Q.T, Quan, C.L, Iyer, R.S, Lee, M.W, Bowman, K.K, Starovasnik, M.A, Dueber, E.C. | | Deposit date: | 2012-04-25 | | Release date: | 2012-05-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Molecular basis of Tank-binding kinase 1 activation by transautophosphorylation.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4O0K
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1Q7R
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