1RPF
| |
1RPG
| STRUCTURES OF RNASE A COMPLEXED WITH 3'-CMP AND D(CPA): ACTIVE SITE CONFORMATION AND CONSERVED WATER MOLECULES | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE, RIBONUCLEASE A | Authors: | Zegers, I, Wyns, L, Palmer, R. | Deposit date: | 1994-08-29 | Release date: | 1994-12-20 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The structures of RNase A complexed with 3'-CMP and d(CpA): active site conformation and conserved water molecules. Protein Sci., 3, 1994
|
|
4E7R
| Thrombin in complex with 3-amidinophenylalanine inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide, GLYCEROL, ... | Authors: | Ruehmann, E, Heine, A, Klebe, G. | Deposit date: | 2012-03-19 | Release date: | 2012-06-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | New 3-amidinophenylalanine-derived inhibitors of matriptase MEDCHEMCOMM, 3, 2012
|
|
3E25
| Crystal structure of M. tuberculosis glucosyl-3-phosphoglycerate synthase | Descriptor: | 3-PHOSPHOGLYCERIC ACID, MAGNESIUM ION, Putative uncharacterized protein, ... | Authors: | Pereira, P.J.B, Empadinhas, N, Costa, M.S, Macedo-Ribeiro, S. | Deposit date: | 2008-08-05 | Release date: | 2008-12-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mycobacterium tuberculosis glucosyl-3-phosphoglycerate synthase: structure of a key enzyme in methylglucose lipopolysaccharide biosynthesis Plos One, 3, 2008
|
|
4NM0
| Crystal structure of peptide inhibitor-free GSK-3/Axin complex | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ADENOSINE-5'-DIPHOSPHATE, Axin-1, ... | Authors: | Chu, M.L.-H, Stamos, J.L, Enos, M.D, Shah, N, Weis, W.I. | Deposit date: | 2013-11-14 | Release date: | 2014-03-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of GSK-3 inhibition by N-terminal phosphorylation and by the Wnt receptor LRP6. Elife, 3, 2014
|
|
4NU1
| Crystal structure of a transition state mimic of the GSK-3/Axin complex bound to phosphorylated N-terminal auto-inhibitory pS9 peptide | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, Axin-1, ... | Authors: | Chu, M.L.-H, Stamos, J.L, Enos, M.D, Shah, N, Weis, W.I. | Deposit date: | 2013-12-03 | Release date: | 2014-03-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of GSK-3 inhibition by N-terminal phosphorylation and by the Wnt receptor LRP6. Elife, 3, 2014
|
|
4NM3
| Crystal structure of GSK-3/Axin complex bound to phosphorylated N-terminal auto-inhibitory pS9 peptide | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ADENOSINE-5'-DIPHOSPHATE, Axin-1, ... | Authors: | Chu, M.L.-H, Stamos, J.L, Enos, M.D, Shah, N, Weis, W.I. | Deposit date: | 2013-11-14 | Release date: | 2014-03-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of GSK-3 inhibition by N-terminal phosphorylation and by the Wnt receptor LRP6. Elife, 3, 2014
|
|
4NM7
| Crystal structure of GSK-3/Axin complex bound to phosphorylated Wnt receptor LRP6 e-motif | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ADENOSINE-5'-DIPHOSPHATE, Axin-1, ... | Authors: | Stamos, J.L, Chu, M.L.-H, Enos, M.D, Shah, N, Weis, W.I. | Deposit date: | 2013-11-14 | Release date: | 2014-03-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis of GSK-3 inhibition by N-terminal phosphorylation and by the Wnt receptor LRP6. Elife, 3, 2014
|
|
6QEO
| Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC269 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid, Chymotrypsin-like elastase family member 1, ... | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | Deposit date: | 2019-01-08 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
|
|
6SMA
| Crystal structure of Human Neutrophil Elastase (HNE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC249 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid, ... | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | Deposit date: | 2019-08-21 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
|
|
6QEN
| Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC240 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid, Chymotrypsin-like elastase family member 1, ... | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | Deposit date: | 2019-01-08 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.195 Å) | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
|
|
6QBU
| Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC188 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Chymotrypsin-like elastase family member 1, PHOSPHATE ION, ... | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | Deposit date: | 2018-12-21 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
|
|
1PVS
| 3-methyladenine Glcosylase II(AlkA) Hypoxanthine complex | Descriptor: | 7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE, DNA-3-methyladenine glycosylase II | Authors: | Teale, M. | Deposit date: | 2003-06-28 | Release date: | 2004-06-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 3-methyladenine-DNA glycosylase II: the crystal structure of an AlkA-hypoxanthine complex suggests the possibility of product inhibition. Bioconjug.Chem., 13, 2002
|
|
1MDT
| |
3H0E
| 3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as Potent Non-Peptidic Inhibitors of Caspase-3 | Descriptor: | (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol, Caspase-3 | Authors: | Xu, W. | Deposit date: | 2009-04-09 | Release date: | 2009-11-17 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | 3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as potent non-peptidic inhibitors of caspase-3 Bioorg.Med.Chem., 17, 2009
|
|
3WXC
| Crystal Structure of IMP-1 metallo-beta-lactamase complexed with a 3-aminophtalic acid inhibitor | Descriptor: | 3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid, Beta-lactamase, ZINC ION | Authors: | Saito, J, Watanabe, T, Yamada, M. | Deposit date: | 2014-07-29 | Release date: | 2014-10-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | X-ray crystallographic analysis of IMP-1 metallo-beta-lactamase complexed with a 3-aminophthalic acid derivative, structure-based drug design, and synthesis of 3,6-disubstituted phthalic acid derivative inhibitors Bioorg.Med.Chem.Lett., 24, 2014
|
|
1RPH
| |
1W7G
| Alpha-thrombin complex with sulfated hirudin (residues 54-65) and L- Arginine template inhibitor CS107 | Descriptor: | HIRUDIN I, N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE, THROMBIN | Authors: | Remiche, J, Sauvage, E, Herman, R, Charlier, P. | Deposit date: | 2004-09-02 | Release date: | 2006-05-24 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Design, Synthesis and Evaluation of Graftable Thrombin Inhibitors for the Preparation of Blood-Compatible Polymer Materials. Org.Biomol.Chem., 3, 2005
|
|
1LEV
| PORCINE KIDNEY FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH AN AMP-SITE INHIBITOR | Descriptor: | 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID, 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase, ... | Authors: | Wright, S.W, Carlo, A.A, Danley, D.E, Hageman, D.L, Karam, G.A, Mansour, M.N, McClure, L.D, Pandit, J, Schulte, G.K, Treadway, J.L, Wang, I.-K, Bauer, P.H. | Deposit date: | 2002-04-10 | Release date: | 2002-10-16 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | 3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid: an allosteric inhibitor of fructose-1,6-bisphosphatase at the AMP site. Bioorg.Med.Chem.Lett., 13, 2003
|
|
3P3R
| |
2J14
| 3,4,5-Trisubstituted Isoxazoles as Novel PPARdelta Agonists: Part2 | Descriptor: | (3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-PHENYL-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID, PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR DELTA | Authors: | Epple, R, Azimioara, M, Russo, R, Xie, Y, Wang, X, Cow, C, Wityak, J, Karanewsky, D, Bursulaya, B, Kreusch, A, Tuntland, T, Gerken, A, Iskandar, M, Saez, E, Seidel, H.M, Tian, S.S. | Deposit date: | 2006-08-08 | Release date: | 2006-09-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 3,4,5-Trisubstituted Isoxazoles as Novel Ppardelta Agonists. Part 2 Bioorg.Med.Chem.Lett., 16, 2006
|
|
5Y9L
| Human kallikrein 7 in complex with 1,3,6-trisubstituted 1,4-diazepane-7-one | Descriptor: | 3-[2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]ethanoylamino]benzoic acid, CHLORIDE ION, Kallikrein-7 | Authors: | Sugawara, H. | Deposit date: | 2017-08-25 | Release date: | 2017-11-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery and structure-activity relationship study of 1,3,6-trisubstituted 1,4-diazepane-7-ones as novel human kallikrein 7 inhibitors Bioorg. Med. Chem. Lett., 27, 2017
|
|
4XJR
| The catalytic mechanism of human parainfluenza virus type 3 haemagglutinin-neuraminidase revealed | Descriptor: | (6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Dirr, L, El-Deeb, I, Guillon, P, Carroux, C, Chavas, L, von Itzstein, M. | Deposit date: | 2015-01-08 | Release date: | 2015-02-11 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The catalytic mechanism of human parainfluenza virus type 3 haemagglutinin-neuraminidase revealed. Angew.Chem.Int.Ed.Engl., 54, 2015
|
|
4Y2B
| Co-crystal structure of 3-ethyl-2-(isopropylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one bound to PDE7A | Descriptor: | 3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one, High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A, MAGNESIUM ION, ... | Authors: | Endo, Y, Kawai, K, Asano, T, Amano, S, Asanuma, Y, Sawada, K, Onodera, Y, Ueo, N, Takahashi, N, Sonoda, Y, Kamei, N, Irie, T. | Deposit date: | 2015-02-09 | Release date: | 2015-04-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 2-(Isopropylamino)thieno[3,2-d]pyrimidin-4(3H)-one derivatives as selective phosphodiesterase 7 inhibitors with potent in vivo efficacy Bioorg.Med.Chem.Lett., 25, 2015
|
|
4XJQ
| The catalytic mechanism of human parainfluenza virus type 3 haemagglutinin-neuraminidase revealed | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Dirr, L, El-Deeb, I, Guillon, P, Carroux, C, Chavas, L, von Itzstein, M. | Deposit date: | 2015-01-08 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The catalytic mechanism of human parainfluenza virus type 3 haemagglutinin-neuraminidase revealed. Angew.Chem.Int.Ed.Engl., 54, 2015
|
|