4GFD
| Thymidylate kinase (TMK) from S. Aureus in complex with TK-666 | Descriptor: | 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid, Thymidylate kinase | Authors: | Olivier, N.B, Martinez-Botella, G, Keating, T. | Deposit date: | 2012-08-03 | Release date: | 2012-10-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | In Vivo Validation of Thymidylate Kinase (TMK) with a Rationally Designed, Selective Antibacterial Compound. Acs Chem.Biol., 7, 2012
|
|
6P9U
| Crystal structure of human thrombin mutant W215A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Prothrombin, ZINC ION | Authors: | Pelc, L.A, Koester, S.K, Chen, Z, Di Cera, E. | Deposit date: | 2019-06-10 | Release date: | 2019-09-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Residues W215, E217 and E192 control the allosteric E*-E equilibrium of thrombin. Sci Rep, 9, 2019
|
|
2RF2
| HIV reverse transcriptase in complex with inhibitor 7e (NNRTI) | Descriptor: | 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide, Reverse transcriptase/ribonuclease H (EC 2.7.7.49) (EC 2.7.7.7) (EC 3.1.26.4) (p66 RT) | Authors: | Yan, Y, Prasad, S. | Deposit date: | 2007-09-27 | Release date: | 2008-01-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Novel indole-3-sulfonamides as potent HIV non-nucleoside reverse transcriptase inhibitors (NNRTIs). Bioorg.Med.Chem.Lett., 18, 2008
|
|
5JDU
| Crystal structure for human thrombin mutant D189A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Pozzi, N, Chen, Z, Di Cera, E. | Deposit date: | 2016-04-17 | Release date: | 2016-07-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Loop Electrostatics Asymmetry Modulates the Preexisting Conformational Equilibrium in Thrombin. Biochemistry, 55, 2016
|
|
3DRR
| HIV reverse transcriptase Y181C mutant in complex with inhibitor R8e | Descriptor: | 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Yan, Y. | Deposit date: | 2008-07-11 | Release date: | 2008-10-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses. J.Med.Chem., 51, 2008
|
|
2OD3
| Human thrombin chimera with human residues 184a, 186, 186a, 186b, 186c and 222 replaced by murine thrombin equivalents. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, Thrombin heavy chain, ... | Authors: | Marino, F, Chen, Z, Ergenekan, C.E, Bush, L.A, Mathews, F.S, Di Cera, E. | Deposit date: | 2006-12-21 | Release date: | 2007-04-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis of na+ activation mimicry in murine thrombin. J.Biol.Chem., 282, 2007
|
|
2OCV
| Structural basis of Na+ activation mimicry in murine thrombin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Thrombin | Authors: | Marino, F, Chen, Z, Ergenekan, C.E, Bush, L.A, Mathews, F.S, Di Cera, E. | Deposit date: | 2006-12-21 | Release date: | 2007-04-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis of na+ activation mimicry in murine thrombin. J.Biol.Chem., 282, 2007
|
|
1OVL
| Crystal Structure of Nurr1 LBD | Descriptor: | BROMIDE ION, IODIDE ION, Orphan nuclear receptor NURR1 (MSE 414, ... | Authors: | Wang, Z, Liu, J, Walker, N. | Deposit date: | 2003-03-26 | Release date: | 2003-06-03 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and Function of Nurr1 identifies a Class of Ligand-Independent Nuclear Receptors Nature, 423, 2003
|
|
3BV9
| Structure of Thrombin Bound to the Inhibitor FM19 | Descriptor: | FM19 inhibitor, GLYCEROL, IODIDE ION, ... | Authors: | Nieman, M.T, Burke, F, Warnock, M, Zhou, Y, Sweigert, J, Chen, A, Ricketts, D, Lucchesi, B.R, Chen, Z, Di Cera, E, Hilfinger, J, Mosberg, H.I, Schmaier, A.H. | Deposit date: | 2008-01-05 | Release date: | 2008-03-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Thrombostatin FM compounds: direct thrombin inhibitors - mechanism of action in vitro and in vivo. J.Thromb.Haemost., 6, 2008
|
|
3D6D
| Crystal Structure of the complex between PPARgamma LBD and the LT175(R-enantiomer) | Descriptor: | (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Pochetti, G, Montanari, R. | Deposit date: | 2008-05-19 | Release date: | 2008-12-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of the Peroxisome Proliferator-Activated Receptor gamma (PPARgamma) Ligand Binding Domain Complexed with a Novel Partial Agonist: A New Region of the Hydrophobic Pocket Could Be Exploited for Drug Design J.Med.Chem., 51, 2008
|
|
3LU9
| Crystal structure of human thrombin mutant S195A in complex with the extracellular fragment of human PAR1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Proteinase-activated receptor 1, ... | Authors: | Gandhi, P.S, Chen, Z, Di Cera, E. | Deposit date: | 2010-02-17 | Release date: | 2010-03-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of thrombin bound to the uncleaved extracellular fragment of PAR1. J.Biol.Chem., 285, 2010
|
|
3JZ1
| Crystal structure of human thrombin mutant N143P in E:Na+ form | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, NITRATE ION, ... | Authors: | Niu, W, Chen, Z, Bush-Pelc, L.A, Bah, A, Gandhi, P.S, Di Cera, E. | Deposit date: | 2009-09-22 | Release date: | 2009-10-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Mutant N143P reveals how Na+ activates thrombin J.Biol.Chem., 284, 2009
|
|
4H6T
| Crystal structure of prethrombin-2 mutant E14eA/D14lA/E18A/S195A | Descriptor: | PHOSPHATE ION, Prothrombin | Authors: | Pozzi, N, Chen, Z, Zapata, F, Pelc, L.A, Di Cera, E. | Deposit date: | 2012-09-19 | Release date: | 2013-03-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Autoactivation of thrombin precursors. J.Biol.Chem., 288, 2013
|
|
4H6S
| Crystal structure of thrombin mutant E14eA/D14lA/E18A/S195A | Descriptor: | Prothrombin, SODIUM ION | Authors: | Pozzi, N, Chen, Z, Zapata, F, Pelc, L.A, Di Cera, E. | Deposit date: | 2012-09-19 | Release date: | 2013-03-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Autoactivation of thrombin precursors. J.Biol.Chem., 288, 2013
|
|
4RKJ
| Crystal structure of thrombin mutant S195T (free form) | Descriptor: | GLYCEROL, POTASSIUM ION, Thrombin heavy chain, ... | Authors: | Pelc, A.L, Chen, Z, Gohara, D.W, Vogt, A.D, Pozzi, N, Di Cera, E. | Deposit date: | 2014-10-13 | Release date: | 2015-03-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Why ser and not thr brokers catalysis in the trypsin fold. Biochemistry, 54, 2015
|
|
4RKO
| Crystal structure of thrombin mutant S195T bound with PPACK | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | Authors: | Pelc, A.L, Chen, Z, Gohara, D.W, Vogt, A.D, Pozzi, N, Di Cera, E. | Deposit date: | 2014-10-13 | Release date: | 2015-03-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Why ser and not thr brokers catalysis in the trypsin fold. Biochemistry, 54, 2015
|
|
3QDZ
| Crystal structure of the human thrombin mutant D102N in complex with the extracellular fragment of human PAR4. | Descriptor: | Proteinase-activated receptor 4, Thrombin heavy chain, Thrombin light chain | Authors: | Gandhi, P, Chen, Z, Appelbaum, E, Zapata, F, Di Cera, E. | Deposit date: | 2011-01-19 | Release date: | 2011-06-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis of thrombin-protease-receptor interactions IUBMB LIFE, 63, 2011
|
|
3R3G
| Structure of human thrombin with residues 145-150 of murine thrombin. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Thrombin Heavy Chain, ... | Authors: | Pozzi, N, Chen, R, Chen, Z, Bah, A, Di Cera, E. | Deposit date: | 2011-03-15 | Release date: | 2011-05-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Rigidification of the autolysis loop enhances Na(+) binding to thrombin. Biophys.Chem., 159, 2011
|
|
2GP9
| Crystal structure of the slow form of thrombin in a self-inhibited conformation | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Prothrombin | Authors: | Pineda, A, Chen, Z, Mathews, F.S, Di Cera, E. | Deposit date: | 2006-04-17 | Release date: | 2006-09-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Crystal structure of thrombin in a self-inhibited conformation. J.Biol.Chem., 281, 2006
|
|
2Q61
| |
2Q5S
| |
2Q5P
| Crystal Structure of PPARgamma bound to partial agonist MRL24 | Descriptor: | (2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID, Peroxisome Proliferator-Activated Receptor gamma | Authors: | Bruning, J.B, Nettles, K.W. | Deposit date: | 2007-06-01 | Release date: | 2007-10-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Partial Agonists Activate PPARgamma Using a Helix 12 Independent Mechanism Structure, 15, 2007
|
|
2Q59
| Crystal Structure of PPARgamma LBD bound to full agonist MRL20 | Descriptor: | (2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID, Peroxisome Proliferator-Activated Receptor gamma | Authors: | Bruning, J.B, Nettles, K.W. | Deposit date: | 2007-05-31 | Release date: | 2007-10-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Partial Agonists Activate PPARgamma Using a Helix 12 Independent Mechanism Structure, 15, 2007
|
|
2Q6R
| |
2PUX
| Crystal structure of murine thrombin in complex with the extracellular fragment of murine PAR3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Proteinase-activated receptor 3, Thrombin heavy chain, ... | Authors: | Bah, A, Chen, Z, Bush-Pelc, L.A, Mathews, F.S, Di Cera, E. | Deposit date: | 2007-05-09 | Release date: | 2007-07-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of murine thrombin in complex with the extracellular fragments of murine protease-activated receptors PAR3 and PAR4. Proc.Natl.Acad.Sci.Usa, 104, 2007
|
|