3QD0
 
 | | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with (2R,5S)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-N-phenyl-3-piperidinecarboxamide | | Descriptor: | (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1, 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: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.99 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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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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1PMJ
 | | Crystal structure of Caldicellulosiruptor saccharolyticus CBM27-1 | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CALCIUM ION, ... | | Authors: | Roske, Y, Sunna, A, Heinemann, U. | | Deposit date: | 2003-06-11 | | Release date: | 2004-06-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | High-resolution crystal structures of Caldicellulosiruptor strain Rt8B.4 carbohydrate-binding module CBM27-1 and its complex with mannohexaose.
J.Mol.Biol., 340, 2004
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3BL0
 | | Carbonic anhydrase inhibitors. Interaction of 2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies | | Descriptor: | 1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Temperini, C, Supuran, C.T, Blackburn, G.M. | | Deposit date: | 2007-12-10 | | Release date: | 2008-01-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Carbonic anhydrase inhibitors. Interaction of 2-N,N-dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with 12 mammalian isoforms: kinetic and X-ray crystallographic studies.
Bioorg.Med.Chem.Lett., 18, 2008
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3RBB
 | | HIV-1 NEF protein in complex with engineered HCK SH3 domain | | Descriptor: | 1,2-ETHANEDIOL, Protein Nef, Tyrosine-protein kinase HCK | | Authors: | Horenkamp, F.A, Schulte, A, Weyand, M, Geyer, M. | | Deposit date: | 2011-03-29 | | Release date: | 2011-04-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Conformation of the Dileucine-Based Sorting Motif in HIV-1 Nef Revealed by Intermolecular Domain Assembly.
Traffic, 12, 2011
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1PPC
 | | GEOMETRY OF BINDING OF THE BENZAMIDINE-AND ARGININE-BASED INHIBITORS N-ALPHA-(2-NAPHTHYL-SULPHONYL-GLYCYL)-DL-P-AMIDINOPHENYLALANYL-PIPERIDINE (NAPAP) AND (2R,4R)-4-METHYL-1-[N-ALPHA-(3-METHYL-1,2,3,4-TETRAHYDRO-8-QUINOLINESULPHONYL)-L-ARGINYL]-2-PIPERIDINE CARBOXYLIC ACID (MQPA) TO HUMAN ALPHA-THROMBIN: X-RAY CRYSTALLOGRAPHIC DETERMINATION OF THE NAPAP-TRYPSIN COMPLEX AND MODELING OF NAPAP-THROMBIN AND MQPA-THROMBIN | | Descriptor: | 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine, CALCIUM ION, TRYPSIN | | Authors: | Bode, W, Turk, D. | | Deposit date: | 1991-10-24 | | Release date: | 1994-01-31 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Geometry of binding of the benzamidine- and arginine-based inhibitors N alpha-(2-naphthyl-sulphonyl-glycyl)-DL-p-amidinophenylalanyl-pipe ridine (NAPAP) and (2R,4R)-4-methyl-1-[N alpha-(3-methyl-1,2,3,4-tetrahydr quinolinesulphonyl)-L-arginyl]-2-piperidine carboxylic acid (MQPA) to human alpha-thrombin.X-ray crystallographic determination of the NAPAP-trypsin complex and modeling of NAPAP-thrombin and MQPA-thrombin.
Eur.J.Biochem., 193, 1990
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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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4JZW
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3SE8
 | | Crystal structure of broadly and potently neutralizing antibody VRC03 in complex with HIV-1 gp120 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kwong, P.D, Zhou, T. | | Deposit date: | 2011-06-10 | | Release date: | 2011-08-10 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.895 Å) | | Cite: | Focused evolution of HIV-1 neutralizing antibodies revealed by structures and deep sequencing.
Science, 333, 2011
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4KO0
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH an anilinylpyrimidine derivative (JLJ-135) | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile, HIV-1 reverse transcriptase, ... | | Authors: | Das, K, Bauman, J.D, Arnold, E. | | Deposit date: | 2013-05-10 | | Release date: | 2013-08-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility.
Bioorg.Med.Chem.Lett., 23, 2013
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1HNV
 | | STRUCTURE OF HIV-1 RT(SLASH)TIBO R 86183 COMPLEX REVEALS SIMILARITY IN THE BINDING OF DIVERSE NONNUCLEOSIDE INHIBITORS | | Descriptor: | 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66) | | Authors: | Das, K, Ding, J, Arnold, E. | | Deposit date: | 1995-03-30 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of HIV-1 RT/TIBO R 86183 complex reveals similarity in the binding of diverse nonnucleoside inhibitors.
Nat.Struct.Biol., 2, 1995
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2NXZ
 | | HIV-1 gp120 Envelope Glycoprotein (T257S, S334A, S375W) Complexed with CD4 and Antibody 17b | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ANTIBODY 17B, ... | | Authors: | Zhou, T, Xu, L, Dey, B, Hessell, A.J, Van Ryk, D, Xiang, S.H, Yang, X, Zhang, M.Y, Zwick, M.B, Arthos, J, Burton, D.R, Dimitrov, D.S, Sodroski, J, Wyatt, R, Nabel, G.J, Kwong, P.D. | | Deposit date: | 2006-11-20 | | Release date: | 2007-02-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structural definition of a conserved neutralization epitope on HIV-1 gp120.
Nature, 445, 2007
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4H4M
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | | Descriptor: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, 1,2-ETHANEDIOL, Reverse transcriptase/ribonuclease H, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2012-09-17 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design.
J.Am.Chem.Soc., 134, 2012
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2NY2
 | | HIV-1 gp120 Envelope Glycoprotein (T123C, T257S, S334A, S375W, G431C) Complexed with CD4 and Antibody 17b | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ANTIBODY 17B, ... | | Authors: | Zhou, T, Xu, L, Dey, B, Hessell, A.J, Van Ryk, D, Xiang, S.H, Yang, X, Zhang, M.Y, Zwick, M.B, Arthos, J, Burton, D.R, Dimitrov, D.S, Sodroski, J, Wyatt, R, Nabel, G.J, Kwong, P.D. | | Deposit date: | 2006-11-20 | | Release date: | 2007-02-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural definition of a conserved neutralization epitope on HIV-1 gp120.
Nature, 445, 2007
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2QAD
 | | Structure of tyrosine-sulfated 412d antibody complexed with HIV-1 YU2 gp120 and CD4 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ... | | Authors: | Huang, C.-C, Tang, M, Robinson, J, Wyatt, R, Kwong, P.D. | | Deposit date: | 2007-06-14 | | Release date: | 2007-09-25 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structures of the CCR5 N terminus and of a tyrosine-sulfated antibody with HIV-1 gp120 and CD4
Science, 317, 2007
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3QD3
 | | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl {(3R,6S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-3-piperidinyl}carbamate | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ... | | 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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 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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3RRX
 | | Crystal Structure of Q683A mutant of Exo-1,3/1,4-beta-glucanase (ExoP) from Pseudoalteromonas sp. BB1 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Exo-1,3/1,4-beta-glucanase, ... | | Authors: | Nakatani, Y, Cutfield, S.M, Cutfield, J.F. | | Deposit date: | 2011-05-01 | | Release date: | 2011-12-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and activity of exo-1,3/1,4-beta-glucanase from marine bacterium Pseudoalteromonas sp. BB1 showing a novel C-terminal domain
Febs J., 279, 2012
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1X9D
 | | Crystal Structure Of Human Class I alpha-1,2-Mannosidase In Complex With Thio-Disaccharide Substrate Analogue | | Descriptor: | 1,4-BUTANEDIOL, CALCIUM ION, Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, ... | | Authors: | Karaveg, K, Tempel, W, Liu, Z.J, Siriwardena, A, Moremen, K.W, Wang, B.C. | | Deposit date: | 2004-08-20 | | Release date: | 2005-02-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Mechanism of class 1 (glycosylhydrolase family 47) {alpha}-mannosidases involved in N-glycan processing and endoplasmic reticulum quality control.
J.Biol.Chem., 280, 2005
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3S28
 | | The crystal structure of sucrose synthase-1 in complex with a breakdown product of the UDP-glucose | | Descriptor: | 1,5-anhydro-D-arabino-hex-1-enitol, 1,5-anhydro-D-fructose, MALONIC ACID, ... | | Authors: | Zheng, Y, Garavito, R.M. | | Deposit date: | 2011-05-16 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The Structure of Sucrose Synthase-1 from Arabidopsis thaliana and Its Functional Implications.
J.Biol.Chem., 286, 2011
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3D1R
 | | Structure of E. coli GlpX with its substrate fructose 1,6-bisphosphate | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Singer, A, Skarina, T, Dong, A, Brown, G, Joachimiak, A, Edwards, A.M, Yakunin, A.F, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2008-05-06 | | Release date: | 2008-12-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and Biochemical Characterization of the Type II Fructose-1,6-bisphosphatase GlpX from Escherichia coli.
J.Biol.Chem., 284, 2009
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1W8S
 | | The mechanism of the Schiff Base Forming Fructose-1,6-bisphosphate Aldolase: Structural analysis of reaction intermediates | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, FRUCTOSE-BISPHOSPHATE ALDOLASE CLASS I | | Authors: | Lorentzen, E, Hensel, R, Siebers, B, Pohl, E. | | Deposit date: | 2004-09-27 | | Release date: | 2005-03-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Mechanism of the Schiff base forming fructose-1,6-bisphosphate aldolase: structural analysis of reaction intermediates.
Biochemistry, 44, 2005
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1RT6
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEXED WITH UC38 | | Descriptor: | 1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE, HIV-1 REVERSE TRANSCRIPTASE, PHOSPHATE ION | | Authors: | Ren, J, Stammers, D.K, Stuart, D.I. | | Deposit date: | 1998-07-29 | | Release date: | 1999-07-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of HIV-1 reverse transcriptase in complex with carboxanilide derivatives.
Biochemistry, 37, 1998
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4B3Q
 | | Structures of HIV-1 RT and RNA-DNA Complex Reveal a Unique RT Conformation and Substrate Interface | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, P51 RT, PRIMER DNA, ... | | Authors: | Lapkouski, M, Tian, L, Miller, J.T, Le Grice, S.F.J, Yang, W. | | Deposit date: | 2012-07-25 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (5 Å) | | Cite: | Complexes of HIV-1 RT, Nnrti and RNA/DNA Hybrid Reveal a Structure Compatible with RNA Degradation
Nat.Struct.Mol.Biol., 20, 2013
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4JBX
 | | Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with SK-78 | | Descriptor: | 1,2-ETHANEDIOL, 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione, SULFATE ION, ... | | Authors: | Pernot, L, Novakovic, I, Westermaier, Y, Perozzo, R, Raic-Malic, S, Scapozza, L. | | Deposit date: | 2013-02-20 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer
To be Published
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1S6P
 | | CRYSTAL STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R100943 | | Descriptor: | 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA, MAGNESIUM ION, POL polyprotein [Contains: Reverse transcriptase] | | Authors: | Das, K, Arnold, E. | | Deposit date: | 2004-01-26 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants
J.Med.Chem., 47, 2004
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