2RA3
 
 | | Human cationic trypsin complexed with bovine pancreatic trypsin inhibitor (BPTI) | | Descriptor: | CALCIUM ION, Pancreatic trypsin inhibitor, SULFATE ION, ... | | Authors: | Salameh, M.A, Soares, A.S, Radisky, E.S. | | Deposit date: | 2007-09-14 | | Release date: | 2007-12-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structural Basis for Accelerated Cleavage of Bovine Pancreatic Trypsin Inhibitor (BPTI) by Human Mesotrypsin.
J.Biol.Chem., 283, 2008
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2R9P
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6SG4
 | | Structure of CDK2/cyclin A M246Q, S247EN | | Descriptor: | Cyclin-A2, Cyclin-dependent kinase 2 | | Authors: | Salamina, M, Basle, A, Massa, B, Noble, M.E.M, Endicott, J.A. | | Deposit date: | 2019-08-02 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discriminative SKP2 Interactions with CDK-Cyclin Complexes Support a Cyclin A-Specific Role in p27KIP1 Degradation.
J.Mol.Biol., 433, 2021
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4LS3
 | | THE crystal STRUCTURE OF HELICOBACTER PYLORI CEUE(HP1561)/NI-HIS COMPL | | Descriptor: | HISTIDINE, NICKEL (II) ION, Nickel (III) ABC transporter, ... | | Authors: | Salamina, M, Shaik, M.M, Cendron, L, Zanotti, G. | | Deposit date: | 2013-07-22 | | Release date: | 2014-01-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Helicobacter pylori periplasmic receptor CeuE (HP1561) modulates its nickel affinity via organic metallophores.
Mol.Microbiol., 91, 2014
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3L3T
 | | Human mesotrypsin complexed with amyloid precursor protein inhibitor variant (APPIR15K) | | Descriptor: | CALCIUM ION, FORMIC ACID, PRSS3 protein, ... | | Authors: | Salameh, M.A, Soares, A.S, Radisky, E.S. | | Deposit date: | 2009-12-17 | | Release date: | 2010-09-22 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.378 Å) | | Cite: | Determinants of affinity and proteolytic stability in interactions of Kunitz family protease inhibitors with mesotrypsin.
J.Biol.Chem., 285, 2010
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3L33
 | | Human mesotrypsin complexed with amyloid precursor protein inhibitor(APPI) | | Descriptor: | Amyloid beta A4 protein, CALCIUM ION, FORMIC ACID, ... | | Authors: | Salameh, M.A, Soares, A.S, Radisky, E.S. | | Deposit date: | 2009-12-16 | | Release date: | 2010-09-22 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Determinants of affinity and proteolytic stability in interactions of Kunitz family protease inhibitors with mesotrypsin.
J.Biol.Chem., 285, 2010
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2I0A
 | | Crystal Structure of KB-19 complexed with wild type HIV-1 protease | | Descriptor: | (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A, Ali, A, Reddy, K.K, Cao, H, Anjum, S.G, Rana, T.M. | | Deposit date: | 2006-08-10 | | Release date: | 2006-12-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of HIV-1 Protease Inhibitors with Picomolar Affinities Incorporating N-Aryl-oxazolidinone-5-carboxamides as Novel P2 Ligands.
J.Med.Chem., 49, 2006
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3GI6
 | | Crystal structure of protease inhibitor, AD78 in complex with wild type HIV-1 protease | | Descriptor: | (5S)-N-[(1S,2R)-2-Hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3-[3-(trif luoromethyl)phenyl]-5-oxazolidinecarboxamide, PHOSPHATE ION, Protease | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2009-03-05 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance.
J.Virol., 84, 2010
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3GI5
 | | Crystal structure of protease inhibitor, KB62 in complex with wild type HIV-1 protease | | Descriptor: | (5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)pr opyl]-2-oxo-5-oxazolidinecarboxamide, PHOSPHATE ION, Protease | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2009-03-05 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance.
J.Virol., 84, 2010
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2I0D
 | | Crystal structure of AD-81 complexed with wild type HIV-1 protease | | Descriptor: | (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A, Ali, A, Reddy, K.K, Cao, H, Anjum, S.G, Rana, T.M. | | Deposit date: | 2006-08-10 | | Release date: | 2006-12-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of HIV-1 Protease Inhibitors with Picomolar Affinities Incorporating N-Aryl-oxazolidinone-5-carboxamides as Novel P2 Ligands.
J.Med.Chem., 49, 2006
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3GI4
 | | Crystal structure of protease inhibitor, KB60 in complex with wild type HIV-1 protease | | Descriptor: | 5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2009-03-05 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance.
J.Virol., 84, 2010
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2QI4
 | | Crystal structure of protease inhibitor, MIT-2-AD93 in complex with wild type HIV-1 protease | | Descriptor: | ACETATE ION, N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-3-HYDROXYBENZAMIDE, PHOSPHATE ION, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QI3
 | | Crystal structure of protease inhibitor, MIT-2-AD94 in complex with wild type HIV-1 protease | | Descriptor: | (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE, PHOSPHATE ION, Protease | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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1U3R
 | | Crystal Structure of Estrogen Receptor beta complexed with WAY-338 | | Descriptor: | 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL, Estrogen receptor beta, steroid receptor coactivator-1 | | Authors: | Malamas, M.S, Manas, E.S, McDevitt, R.E, Gunawan, I, Xu, Z.B, Collini, M.D, Miller, C.P, Dinh, T, Henderson, R.A, Keith Jr, J.C, Harris, H.A. | | Deposit date: | 2004-07-22 | | Release date: | 2005-07-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands.
J.Med.Chem., 47, 2004
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1U3S
 | | Crystal Structure of Estrogen Receptor beta complexed with WAY-797 | | Descriptor: | 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL, Estrogen receptor beta, steroid receptor coactivator-1 | | Authors: | Malamas, M.S, Manas, E.S, McDevitt, R.E, Gunawan, I, Xu, Z.B, Collini, M.D, Miller, C.P, Dinh, T, Henderson, R.A, Keith Jr, J.C, Harris, H.A. | | Deposit date: | 2004-07-22 | | Release date: | 2005-07-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands.
J.Med.Chem., 47, 2004
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3MXE
 | | Crystal structure of HIV-1 protease inhibitor, KC32 complexed with wild-type protease | | Descriptor: | (5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide, ACETATE ION, HIV-1 protease, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2010-05-07 | | Release date: | 2010-11-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Design, Synthesis, and Structure-Activity Relationship Studies of HIV-1 Protease Inhibitors Incorporating Phenyloxazolidinones.
J.Med.Chem., 53, 2010
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3MXD
 | | Crystal structure of HIV-1 protease inhibitor KC53 in complex with wild-type protease | | Descriptor: | (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2 -oxo-1,3-oxazolidine-5-carboxamide, ACETATE ION, HIV-1 protease, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2010-05-07 | | Release date: | 2010-11-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Design, Synthesis, and Structure-Activity Relationship Studies of HIV-1 Protease Inhibitors Incorporating Phenyloxazolidinones.
J.Med.Chem., 53, 2010
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1U3Q
 | | Crystal Structure of Estrogen Receptor beta complexed with CL-272 | | Descriptor: | 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL, Estrogen receptor beta | | Authors: | Malamas, M.S, Manas, E.S, McDevitt, R.E, Gunawan, I, Xu, Z.B, Collini, M.D, Miller, C.P, Dinh, T, Henderson, R.A, Keith Jr, J.C, Harris, H.A. | | Deposit date: | 2004-07-22 | | Release date: | 2005-07-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands.
J.Med.Chem., 47, 2004
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4DG4
 | | Human mesotrypsin-S39Y complexed with bovine pancreatic trypsin inhibitor (BPTI) | | Descriptor: | CALCIUM ION, PRSS3 protein, Pancreatic trypsin inhibitor, ... | | Authors: | Salameh, M.A, Soares, A.S, Radisky, E.S. | | Deposit date: | 2012-01-24 | | Release date: | 2012-09-12 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Presence versus absence of hydrogen bond donor Tyr-39 influences interactions of cationic trypsin and mesotrypsin with protein protease inhibitors.
Protein Sci., 21, 2012
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3P95
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3P92
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3SNI
 | | Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors | | Descriptor: | 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Malamas, M.S, Ni, Y, Erdei, J, Stange, H, Schindler, R, Lankau, H.-J, Grunwald, C, Fan, K.Y, Parris, K.D, Langen, B, Egerland, U, Hage, T, Marquis, K.L, Grauer, S, Brennan, J, Navarra, R, Graf, R, Harrison, B.L, Robichaud, A, Kronbach, T, Pangalos, M, Hofgen, N, Brandon, N.J. | | Deposit date: | 2011-06-29 | | Release date: | 2011-10-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Highly Potent, Selective, and Orally Active Phosphodiesterase 10A Inhibitors.
J.Med.Chem., 54, 2011
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3SNL
 | | Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors | | Descriptor: | 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Malamas, M.S, Ni, Y, Erdei, J, Stange, H, Schindler, R, Lankau, H.-J, Grunwald, C, Fan, K.Y, Parris, K.D, Langen, B, Egerland, U, Hage, T, Marquis, K.L, Grauer, S, Brennan, J, Navarra, R, Graf, R, Harrison, B.L, Robichaud, A, Kronbach, T, Pangalos, M, Hofgen, N, Brandon, N.J. | | Deposit date: | 2011-06-29 | | Release date: | 2011-10-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Highly Potent, Selective, and Orally Active Phosphodiesterase 10A Inhibitors.
J.Med.Chem., 54, 2011
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2VEE
 | | Structure of protoglobin from Methanosarcina acetivorans C2A | | Descriptor: | PROTOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Nardini, M, Pesce, A, Thijs, L, Saito, J.A, Dewilde, S, Alam, M, Ascenzi, P, Coletta, M, Ciaccio, C, Moens, L, Bolognesi, M. | | Deposit date: | 2007-10-22 | | Release date: | 2008-01-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Archaeal Protoglobin Structure Indicates New Ligand Diffusion Paths and Modulation of Haem-Reactivity.
Embo Rep., 9, 2008
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2W31
 | | globin domain of Geobacter sulfurreducens globin-coupled sensor | | Descriptor: | GLOBIN, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Pesce, A, Thijs, L, Nardini, M, Desmet, F, Sisinni, L, Gourlay, L, Bolli, A, Coletta, M, Van Doorslaer, S, Wan, X, Alam, M, Ascenzi, P, Moens, L, Bolognesi, M, Dewilde, S. | | Deposit date: | 2008-11-05 | | Release date: | 2009-01-13 | | Last modified: | 2019-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Hise11 and Hisf8 Provide Bis-Histidyl Heme Hexa-Coordination in the Globin Domain of Geobacter Sulfurreducens Globin-Coupled Sensor.
J.Mol.Biol., 386, 2009
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