4KB8
 
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7Z70
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4CM9
 | | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-amino-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one, ACETATE ION, ... | | Authors: | Barrack, K.L, Hunter, W.N. | | Deposit date: | 2014-01-15 | | Release date: | 2015-01-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
J.Med.Chem., 57, 2014
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3QCS
 | | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-[2-Amino-6-(4-morpholinyl)-4-pyrimidinyl]-1H-indazol-3-amine | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine, GLYCEROL, ... | | Authors: | Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M. | | Deposit date: | 2011-01-17 | | Release date: | 2011-03-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.487 Å) | | Cite: | Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
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7KRE
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((6-cyanonaphthalen-1-yl)oxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ704) | | Descriptor: | 4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-11-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.728 Å) | | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
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7D0T
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7KRC
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-chloro-5-(2-cyanovinyl)phenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ709) | | Descriptor: | 4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-11-19 | | Release date: | 2021-01-13 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
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7KJX
 | | Structure of HIV-1 reverse transcriptase initiation complex core with nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 viral RNA fragment, MAGNESIUM ION, ... | | Authors: | Ha, B, Larsen, K.P, Zhang, J, Fu, Z, Montabana, E, Jackson, L.N, Chen, D.H, Puglisi, E.V. | | Deposit date: | 2020-10-26 | | Release date: | 2021-03-17 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | High-resolution view of HIV-1 reverse transcriptase initiation complexes and inhibition by NNRTI drugs.
Nat Commun, 12, 2021
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7KJW
 | | Structure of HIV-1 reverse transcriptase initiation complex core with efavirenz | | Descriptor: | (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, HIV-1 viral RNA fragment, MAGNESIUM ION, ... | | Authors: | Ha, B, Larsen, K.P, Zhang, J, Fu, Z, Montabana, E, Jackson, L.N, Chen, D.H, Puglisi, E.V. | | Deposit date: | 2020-10-26 | | Release date: | 2021-03-17 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | High-resolution view of HIV-1 reverse transcriptase initiation complexes and inhibition by NNRTI drugs.
Nat Commun, 12, 2021
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4DG1
 | | Crystal structure of HIV-1 reverse transcriptase (RT) with polymorphism mutation K172A and K173A | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Tu, X, Kirby, K.A, Marchand, B, Sarafianos, S.G. | | Deposit date: | 2012-01-24 | | Release date: | 2012-06-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | HIV-1 Reverse Transcriptase (RT) Polymorphism 172K Suppresses the Effect of Clinically Relevant Drug Resistance Mutations to Both Nucleoside and Non-nucleoside RT Inhibitors.
J.Biol.Chem., 287, 2012
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1IKY
 | | HIV-1 Reverse Transcriptase in Complex with the Inhibitor MSC194 | | Descriptor: | 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA, POL POLYPROTEIN | | Authors: | Lindberg, J, Unge, T. | | Deposit date: | 2001-05-07 | | Release date: | 2001-06-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for the inhibitory efficacy of efavirenz (DMP-266), MSC194 and PNU142721 towards the HIV-1 RT K103N mutant.
Eur.J.Biochem., 269, 2002
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3GAY
 | | Structure of Giardia fructose-1,6-biphosphate aldolase in complex with tagatose-1,6-biphosphate | | Descriptor: | 1,6-di-O-phosphono-D-tagatose, Fructose-bisphosphate aldolase, ZINC ION | | Authors: | Galkin, A, Herzberg, O. | | Deposit date: | 2009-02-18 | | Release date: | 2009-03-31 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights into the substrate binding and stereoselectivity of giardia fructose-1,6-bisphosphate aldolase.
Biochemistry, 48, 2009
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3BV4
 | | Crystal structure of a rabbit muscle fructose-1,6-bisphosphate aldolase A dimer variant | | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, Fructose-bisphosphate aldolase A, SULFATE ION | | Authors: | Sherawat, M, Tolan, D.R, Allen, K.N. | | Deposit date: | 2008-01-04 | | Release date: | 2008-06-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of a rabbit muscle fructose-1,6-bisphosphate aldolase A dimer variant.
Acta Crystallogr.,Sect.D, 64, 2008
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1J9W
 | | Solution Structure of the CAI Michigan 1 Variant | | Descriptor: | 1,2-ETHANEDIOL, CARBONIC ANHYDRASE I, ZINC ION | | Authors: | Briganti, F, Ferraroni, M, Chedwiggen, W.R, Scozzafava, A, Supuran, C.T, Tilli, S. | | Deposit date: | 2001-05-29 | | Release date: | 2001-06-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of a zinc-activated variant of human carbonic anhydrase I, CA I Michigan 1: evidence for a second zinc binding site involving arginine coordination.
Biochemistry, 41, 2002
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3TOG
 | | HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Monoclinic Crystal form P21) | | Descriptor: | (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide, DIMETHYL SULFOXIDE, Gag-Pol polyprotein | | Authors: | Geremia, S, Olajuyigbe, F.M, Demitri, N. | | Deposit date: | 2011-09-05 | | Release date: | 2012-08-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals.
Molecules, 21, 2016
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3TOF
 | | HIV-1 Protease - Epoxydic Inhibitor Complex (pH 6 - Orthorombic Crystal form P212121) | | Descriptor: | (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Geremia, S, Olajuyigbe, F.M, Ajele, J.O, Demitri, N, Randaccio, L, Wuerges, J, Benedetti, L, Campaner, P, Berti, F. | | Deposit date: | 2011-09-05 | | Release date: | 2012-08-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals.
Molecules, 21, 2016
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4IG3
 | | HIV-1 reverse transcriptase with bound fragment near Knuckles site | | Descriptor: | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Bauman, J.D, Patel, D, Arnold, E. | | Deposit date: | 2012-12-15 | | Release date: | 2013-02-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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3L7C
 | | Crystal Structure of Glycogen Phosphorylase DK4 complex | | Descriptor: | 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | | Authors: | Tsirkone, V.G, Lamprakis, C, Hayes, J.M, Skamnaki, V, Drakou, C, Zographos, S.E, Leonidas, D.D. | | Deposit date: | 2009-12-28 | | Release date: | 2010-10-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | 1-(3-Deoxy-3-fluoro-beta-d-glucopyranosyl) pyrimidine derivatives as inhibitors of glycogen phosphorylase b: Kinetic, crystallographic and modelling studies.
Bioorg.Med.Chem., 18, 2010
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4O0T
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4OBK
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4JZW
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4KFB
 | | HIV-1 reverse transcriptase with bound fragment at NNRTI adjacent site | | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, P51 RT, ... | | Authors: | Bauman, J.D, Patel, D, Arnold, E. | | Deposit date: | 2013-04-26 | | Release date: | 2013-05-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.854 Å) | | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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3IRX
 | | Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the Non-nucleoside RT Inhibitor (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate. | | Descriptor: | (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy lbenzothioate, Reverse transcriptase, Reverse transcriptase/ribonuclease H | | Authors: | Ho, W.C, Arnold, E. | | Deposit date: | 2009-08-24 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the
alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor (E)-S-Methyl
5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate.
J.Med.Chem., 52, 2009
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1CRA
 | | THE COMPLEX BETWEEN HUMAN CARBONIC ANHYDRASE II AND THE AROMATIC INHIBITOR 1,2,4-TRIAZOLE | | Descriptor: | 1,2,4-TRIAZOLE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | | Authors: | Mangani, S, Liljas, A. | | Deposit date: | 1992-10-21 | | Release date: | 1994-01-31 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the complex between human carbonic anhydrase II and the aromatic inhibitor 1,2,4-triazole.
J.Mol.Biol., 232, 1993
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1BM6
 | | SOLUTION STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN STROMELYSIN-1 COMPLEXED TO A POTENT NON-PEPTIDIC INHIBITOR, NMR, 20 STRUCTURES | | Descriptor: | 1-METHYLOXY-4-SULFONE-BENZENE, 3-METHYLPYRIDINE, CALCIUM ION, ... | | Authors: | Li, Y, Zhang, X, Melton, R, Ganu, V, Gonnella, N.C. | | Deposit date: | 1998-07-29 | | Release date: | 1999-07-29 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the catalytic domain of human stromelysin-1 complexed to a potent, nonpeptidic inhibitor.
Biochemistry, 37, 1998
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