458D
 
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3OWB
 | | Crystal Structure of HSP90 with VER-49009 | | Descriptor: | 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE, Heat shock protein HSP 90-alpha | | Authors: | Park, C.H. | | Deposit date: | 2010-09-17 | | Release date: | 2011-09-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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2VCI
 | | 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer | | Descriptor: | 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L. | | Deposit date: | 2007-09-24 | | Release date: | 2007-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
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2VCJ
 | | 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer | | Descriptor: | 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L. | | Deposit date: | 2007-09-24 | | Release date: | 2007-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
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3RSM
 | | Crystal structure of S108C mutant of PMM/PGM | | Descriptor: | PHOSPHATE ION, Phosphomannomutase/phosphoglucomutase, ZINC ION | | Authors: | Akella, A, Anbanandam, A, Kelm, A, Wei, Y, Mehra-Chaudhary, R, Beamer, L, Van Doren, S. | | Deposit date: | 2011-05-02 | | Release date: | 2012-02-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Solution NMR of a 463-residue phosphohexomutase: domain 4 mobility, substates, and phosphoryl transfer defect.
Biochemistry, 51, 2012
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3RCE
 | | Bacterial oligosaccharyltransferase PglB | | Descriptor: | MAGNESIUM ION, Oligosaccharide transferase to N-glycosylate proteins, Substrate Mimic Peptide | | Authors: | Lizak, C, Gerber, S, Numao, S, Aebi, M, Locher, K.P. | | Deposit date: | 2011-03-31 | | Release date: | 2011-06-15 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | X-ray structure of a bacterial oligosaccharyltransferase.
Nature, 474, 2011
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1N97
 | | Crystal Structure of CYP175A1 from Thermus thermophillus strain HB27 | | Descriptor: | 1,2-ETHANEDIOL, CYP175A1, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Yano, J.K, Blasco, F, Li, H, Schmid, R.D, Henne, A, Poulos, T.L. | | Deposit date: | 2002-11-22 | | Release date: | 2003-02-25 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Preliminary Characterization and Crystal Structure of a Thermostable Cytochrome P450 from Thermus thermophilus
J.Biol.Chem., 278, 2003
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4BRX
 | | Focal Adhesion Kinase catalytic domain in complex with a diarylamino- 1,3,5-triazine inhibitor | | Descriptor: | 2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin-2-ylamino)-N-methylbenzamide, FOCAL ADHESION KINASE 1, SULFATE ION | | Authors: | Le Coq, J, Lietha, D. | | Deposit date: | 2013-06-05 | | Release date: | 2013-07-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Synthesis of Novel Diarylamino-1,3,5-Triazine Derivatives as Fak Inhibitors with Anti-Angiogenic Activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4CQ0
 | | Cyclic secondary sulfonamides: unusually good inhibitors of cancer- related carbonic anhydrase enzymes | | Descriptor: | 6-amino-1,2-benzothiazol-3(2H)-one 1,1-dioxide, CARBONIC ANHYDRASE 2, FORMIC ACID, ... | | Authors: | Moeker, J, Peat, T.S, Bornaghi, L.F, Vullo, D, Supuran, C.T, Poulsen, S. | | Deposit date: | 2014-02-10 | | Release date: | 2014-04-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes.
J.Med.Chem., 57, 2014
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3NV3
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4B0T
 | | Structure of the Pup Ligase PafA of the Prokaryotic Ubiquitin-like Modification Pathway in Complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PUP--PROTEIN LIGASE | | Authors: | Ozcelik, D, Barandun, J, Schmitz, N, Sutter, M, Guth, E, Damberger, F.F, Allain, F.H.-T, Ban, N, Weber-Ban, E. | | Deposit date: | 2012-07-04 | | Release date: | 2012-09-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.159 Å) | | Cite: | Structures of Pup Ligase Pafa and Depupylase Dop from the Prokaryotic Ubiquitin-Like Modification Pathway.
Nat.Commun., 3, 2012
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3SW2
 | | X-ray crystal structure of human FXA in complex with 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide | | Descriptor: | 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X, ... | | Authors: | Klei, H.E. | | Deposit date: | 2011-07-13 | | Release date: | 2011-11-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3SRU
 | | S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines | | Descriptor: | Dihydrofolate reductase, N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M. | | Deposit date: | 2011-07-07 | | Release date: | 2011-08-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines.
Bioorg.Med.Chem.Lett., 21, 2011
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3SRS
 | | S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines | | Descriptor: | 7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M. | | Deposit date: | 2011-07-07 | | Release date: | 2011-08-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines.
Bioorg.Med.Chem.Lett., 21, 2011
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2RGP
 | | Structure of EGFR in complex with hydrazone, a potent dual inhibitor | | Descriptor: | Epidermal growth factor receptor, N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine, PHOSPHATE ION | | Authors: | Abad, M.C. | | Deposit date: | 2007-10-04 | | Release date: | 2008-08-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 4-Amino-6-arylamino-pyrimidine-5-carbaldehyde hydrazones as potent ErbB-2/EGFR dual kinase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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1DAJ
 | | COMPARISON OF TERNARY COMPLEXES OF PNEUMOCYSTIS CARINII AND WILD TYPE HUMAN DIHYDROFOLATE REDUCTASE WITH COENZYME NADPH AND A NOVEL CLASSICAL ANTITUMOR FURO[2,3D]PYRIMIDINE ANTIFOLATE | | Descriptor: | DIHYDROFOLATE REDUCTASE, N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V, Galitsky, N, Luft, J.R, Pangborn, W, Gangjee, A, Devraj, R, Queener, S.F, Blakley, R.L. | | Deposit date: | 1997-07-29 | | Release date: | 1997-12-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Comparison of ternary complexes of Pneumocystis carinii and wild-type human dihydrofolate reductase with coenzyme NADPH and a novel classical antitumor furo[2,3-d]pyrimidine antifolate.
Acta Crystallogr.,Sect.D, 53, 1997
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3SRQ
 | | S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines | | Descriptor: | 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M. | | Deposit date: | 2011-07-07 | | Release date: | 2011-08-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines.
Bioorg.Med.Chem.Lett., 21, 2011
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3T52
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3Q6G
 | | Crystal structure of Fab of rhesus mAb 2.5B specific for quaternary neutralizing epitope of HIV-1 gp120 | | Descriptor: | Heavy chain of Fab of rhesus mAb 2.5B, Light chain of Fab of rhesus mAb 2.5B | | Authors: | Spurrier, B, Sampson, J, Totrov, M, Li, H, O'Neal, T, William, C, Robinson, J, Gorny, M.K, Zolla-Pazner, S, Kong, X.P. | | Deposit date: | 2010-12-31 | | Release date: | 2011-05-25 | | Last modified: | 2013-03-20 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Structural Analysis of Human and Macaque mAbs 2909 and 2.5B: Implications for the Configuration of the Quaternary Neutralizing Epitope of HIV-1 gp120.
Structure, 19, 2011
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3SRR
 | | S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines | | Descriptor: | 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M. | | Deposit date: | 2011-07-07 | | Release date: | 2011-08-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines.
Bioorg.Med.Chem.Lett., 21, 2011
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3SQY
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3SR5
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3SRW
 | | S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines | | Descriptor: | 7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M. | | Deposit date: | 2011-07-07 | | Release date: | 2011-08-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines.
Bioorg.Med.Chem.Lett., 21, 2011
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1OGU
 | | STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A COMPLEXED WITH A 2-ARYLAMINO-4-CYCLOHEXYLMETHYL-5-NITROSO-6-AMINOPYRIMIDINE INHIBITOR | | Descriptor: | 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2003-05-13 | | Release date: | 2003-09-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Design of 2-Arylamino-4-Cyclohexyl Methyl-5-Nitroso-6-Aminopyrimidine Inhibitors of Cyclin-Dependent Kinases 1 and 2
Bioorg.Med.Chem.Lett., 13, 2003
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2OFP
 | | Crystal structure of Escherichia coli ketopantoate reductase in a ternary complex with NADP+ and pantoate | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, ACETATE ION, Ketopantoate reductase, ... | | Authors: | Ciulli, A, Chirgadze, D.Y, Smith, A.G, Blundell, T.L, Abell, C. | | Deposit date: | 2007-01-04 | | Release date: | 2007-01-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Escherichia coli Ketopantoate Reductase in a Ternary Complex with NADP+ and Pantoate Bound: SUBSTRATE RECOGNITION, CONFORMATIONAL CHANGE, AND COOPERATIVITY.
J.Biol.Chem., 282, 2007
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