6HVJ
 
 | | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 3 | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, 8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine, ... | | Authors: | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | | Deposit date: | 2018-10-11 | | Release date: | 2018-11-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors.
ChemMedChem, 14, 2019
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6HVI
 | | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 2 | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, 8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine, ... | | Authors: | Banaszak, K, Sowinska, M, Gondela, A, Fabritius, C.H, Nowak, M. | | Deposit date: | 2018-10-11 | | Release date: | 2018-11-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors.
ChemMedChem, 14, 2019
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3NJ8
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3EFI
 | | Carbonic anhydrase activators: Kinetic and X-ray crystallographic study for the interaction of d- and l-tryptophan with the mammalian isoforms I-XIV | | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, TRYPTOPHAN, ... | | Authors: | Temperini, C, Innocenti, A, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2008-09-09 | | Release date: | 2008-09-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Carbonic anhydrase activators: kinetic and X-ray crystallographic study for the interaction of D- and L-tryptophan with the mammalian isoforms I-XIV
Bioorg.Med.Chem., 16, 2008
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2QTU
 | | Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand | | Descriptor: | (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol, Estrogen receptor beta | | Authors: | Richardson, T.I, Dodge, J.A, Wang, Y, Durbin, J.D, Krishnan, V, Norman, B.H. | | Deposit date: | 2007-08-02 | | Release date: | 2007-10-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 5: Combined A- and C-ring structure-activity relationship studies.
Bioorg.Med.Chem.Lett., 17, 2007
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1YK8
 | | Cathepsin K complexed with a cyanamide-based inhibitor | | Descriptor: | Cathepsin K, TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE | | Authors: | Barrett, D.G, Deaton, D.N, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Payne, J.A, Shewchuk, L.M, Willard, D.H, Wright, L.L. | | Deposit date: | 2005-01-17 | | Release date: | 2005-07-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Acyclic cyanamide-based inhibitors of cathepsin K.
Bioorg.Med.Chem.Lett., 15, 2005
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1YK7
 | | Cathepsin K complexed with a cyanopyrrolidine inhibitor | | Descriptor: | Cathepsin K, N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-YL]-L-LEUCINAMIDE | | Authors: | Barrett, D.G, Deaton, D.N, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M, Tavares, F.X, Willard, D.H, Wright, L.L. | | Deposit date: | 2005-01-17 | | Release date: | 2005-03-22 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Novel and potent cyclic cyanamide-based cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 15, 2005
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2OPS
 | | Crystal Structure of Y188C Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X. | | Descriptor: | ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Short, S.A, Chan, J.H, Kleim, J, Stammers, D.K. | | Deposit date: | 2007-01-30 | | Release date: | 2007-05-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases.
J.Med.Chem., 50, 2007
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2O00
 | | NMR structure analysis of the Penetratin conjugated Gas (374-394) peptide | | Descriptor: | Penetratin conjugated Gas (374-394) peptide | | Authors: | D'Ursi, A.M, Rovero, P, Albrizio, S, Espsito, C, D'Errico, G, Novellino, E. | | Deposit date: | 2006-11-27 | | Release date: | 2007-06-05 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Driving forces in the delivery of penetratin conjugated G protein fragment.
J.Med.Chem., 50, 2007
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3C6T
 | | Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 14 | | Descriptor: | 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide, Reverse transcriptase | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2008-02-05 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations.
Bioorg.Med.Chem.Lett., 18, 2008
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2NZZ
 | | NMR structure analysis of the Penetratin conjugated Gas (374-394) peptide | | Descriptor: | Penetratin conjugated Gas (374-394) peptide | | Authors: | D'Ursi, A.M, Rovero, P, Albrizio, S, Espsito, C, D'Errico, G, Novellino, E. | | Deposit date: | 2006-11-27 | | Release date: | 2007-06-05 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Driving forces in the delivery of penetratin conjugated G protein fragment.
J.Med.Chem., 50, 2007
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2XYU
 | | Crystal structure of EphA4 kinase domain in complex with VUF 12058 | | Descriptor: | 5-(5-FLUORO-2-METHYLPHENYL)-6,7,8,9-TETRAHYDRO-3H-PYRAZOLO[3,4-C]ISOQUINOLIN-1-AMINE, EPHRIN TYPE-A RECEPTOR 4,, GLYCEROL | | Authors: | Farenc, C.J.A, Celie, P.H.N, vanLinden, O.P.J, Siegal, G. | | Deposit date: | 2010-11-19 | | Release date: | 2011-11-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.117 Å) | | Cite: | Fragment Based Lead Discovery of Small Molecule Inhibitors for the Epha4 Receptor Tyrosine Kinase.
Eur.J.Med.Chem., 47, 2012
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3C6U
 | | Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 22 | | Descriptor: | 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile, Reverse transcriptase | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2008-02-05 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations.
Bioorg.Med.Chem.Lett., 18, 2008
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3CS7
 | | FACTOR XA IN COMPLEX WITH THE INHIBITOR 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one | | Descriptor: | 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one, CALCIUM ION, Coagulation factor X | | Authors: | Alexander, R.S. | | Deposit date: | 2008-04-09 | | Release date: | 2008-07-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Achieving structural diversity using the perpendicular conformation of alpha-substituted phenylcyclopropanes to mimic the bioactive conformation of ortho-substituted biphenyl P4 moieties: discovery of novel, highly potent inhibitors of Factor Xa.
Bioorg.Med.Chem.Lett., 18, 2008
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4LGE
 | | Crystal structure of clAP1 BIR3 bound to T3261256 | | Descriptor: | (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Dougan, D.R. | | Deposit date: | 2013-06-27 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Bioorg.Med.Chem., 21, 2013
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4LGU
 | | Crystal structure of clAP1 BIR3 bound to T3226692 | | Descriptor: | (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Dougan, D.R, Mol, C.D, Snell, G.P. | | Deposit date: | 2013-06-28 | | Release date: | 2013-08-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Bioorg.Med.Chem., 21, 2013
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3B3P
 | | Structure of neuronal nos heme domain in complex with a inhibitor (+-)-n1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-n2-(4'-chlorobenzyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2007-10-22 | | Release date: | 2008-11-04 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
J.Med.Chem., 52, 2009
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4NW5
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4NW6
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3GMD
 | | Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I | | Descriptor: | 2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Valeur, E, Lepifre, F, Roche, D, Christmann-Franck, S, Hillertz, P, Musil, D. | | Deposit date: | 2009-03-13 | | Release date: | 2010-11-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structure-based design of 7-azaindole-pyrrolidine amides as inhibitors of 11 beta-hydroxysteroid dehydrogenase type I.
Bioorg.Med.Chem.Lett., 22, 2012
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4OQ6
 | | Crystal Structure of Human MCL-1 Bound to Inhibitor 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid | | Descriptor: | 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Petros, A.M, Swann, S.L, Song, D, Swinger, K, Park, C, Zhang, H, Wendt, M.D, Kunzer, A.R, Souers, A.J, Sun, C. | | Deposit date: | 2014-02-07 | | Release date: | 2014-03-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Fragment-based discovery of potent inhibitors of the anti-apoptotic MCL-1 protein.
Bioorg.Med.Chem.Lett., 24, 2014
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4O7U
 | | Etherocomplex of Enteroccocus faecalis thymidylate synthase with 5-hydroxymethilene-6-hydrofolic acid and the phtalimidic inhibitor SS7 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate, 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID, ... | | Authors: | Mangani, S, Pozzi, C. | | Deposit date: | 2013-12-26 | | Release date: | 2014-12-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray crystal structures of Enterococcus faecalis thymidylate synthase with folate binding site inhibitors.
Eur.J.Med.Chem., 123, 2016
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4OQ5
 | | Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid | | Descriptor: | 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Petros, A.M, Swann, S.L, Song, D, Swinger, K, Park, C, Zhang, H, Wendt, M.D, Kunzer, A.R, Souers, A.J, Sun, C. | | Deposit date: | 2014-02-07 | | Release date: | 2014-03-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Fragment-based discovery of potent inhibitors of the anti-apoptotic MCL-1 protein.
Bioorg.Med.Chem.Lett., 24, 2014
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4WIC
 | | Immediate-early 1 protein (IE1) of rhesus macaque cytomegalovirus | | Descriptor: | RhUL123 | | Authors: | Klingl, S, Scherer, M, Sevvana, M, Muller, Y.A, Stamminger, T. | | Deposit date: | 2014-09-25 | | Release date: | 2015-07-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Controlled crystal dehydration triggers a space-group switch and shapes the tertiary structure of cytomegalovirus immediate-early 1 (IE1) protein.
Acta Crystallogr.,Sect.D, 71, 2015
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4J3J
 | | Crystal Structure of DPP-IV with Compound C3 | | Descriptor: | Dipeptidyl peptidase 4, N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide | | Authors: | Xiong, B, Zhu, L.R, Chen, D.Q, Zhao, Y.L, Jiang, F, Shen, J.K. | | Deposit date: | 2013-02-05 | | Release date: | 2014-02-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Design and synthesis of 4-(2,4,5-trifluorophenyl)butane-1,3-diamines as dipeptidyl peptidase IV inhibitors
Chemmedchem, 8, 2013
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