3T2G
 
 | | Fructose-1,6-bisphosphate aldolase/phosphatase from Thermoproteus neutrophilus, Y229F variant with DHAP | | Descriptor: | 1,3-DIHYDROXYACETONEPHOSPHATE, Fructose-1,6-bisphosphate aldolase/phosphatase, MAGNESIUM ION | | Authors: | Du, J, Say, R, Lue, W, Fuchs, G, Einsle, O. | | Deposit date: | 2011-07-22 | | Release date: | 2011-10-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Active-site remodelling in the bifunctional fructose-1,6-bisphosphate aldolase/phosphatase.
Nature, 478, 2011
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3G2I
 | | Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazole | | Descriptor: | 1-beta-D-glucopyranosyl-4-(hydroxymethyl)-1H-1,2,3-triazole, Glycogen phosphorylase, muscle form | | Authors: | Chrysina, E.D, Bokor, E, Alexacou, K.-M, Charavgi, M.-D, Oikonomakos, G.N, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G, Somsak, L. | | Deposit date: | 2009-01-31 | | Release date: | 2010-02-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Amide-1,2,3-triazole bioisosterism: the glycogen phosphorylase case
Tetrahedron: Asymmetry, 20, 2009
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3T2D
 | | Fructose-1,6-bisphosphate aldolase/phosphatase from Thermoproteus neutrophilus, FBP-bound form | | Descriptor: | 1,6-di-O-phosphono-D-fructose, Fructose-1,6-bisphosphate aldolase/phosphatase, MAGNESIUM ION | | Authors: | Du, J, Say, R, Lue, W, Fuchs, G, Einsle, O. | | Deposit date: | 2011-07-22 | | Release date: | 2011-10-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Active-site remodelling in the bifunctional fructose-1,6-bisphosphate aldolase/phosphatase.
Nature, 478, 2011
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2PE1
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX | | Descriptor: | 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ... | | Authors: | Whitlow, M, Adler, M. | | Deposit date: | 2007-04-01 | | Release date: | 2007-06-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity.
Bioorg.Med.Chem.Lett., 17, 2007
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3GPB
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1BO5
 | | CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN ESCHERICHIA COLI GLYCEROL KINASE AND THE ALLOSTERIC REGULATOR FRUCTOSE 1,6-BISPHOSPHATE. | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, PROTEIN (GLYCEROL KINASE) | | Authors: | Ormo, M, Bystrom, C.E, Remington, S.J. | | Deposit date: | 1998-08-10 | | Release date: | 1999-01-13 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of a complex of Escherichia coli glycerol kinase and an allosteric effector fructose 1,6-bisphosphate.
Biochemistry, 37, 1998
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4B3O
 | | Structures of HIV-1 RT and RNA-DNA Complex Reveal a Unique RT Conformation and Substrate Interface | | Descriptor: | (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, 5'-D(*CP*GP*TP*AP*TP*GP*CP*CP*TP*AP*TP*AP*GP*TP *TP*AP*TP*TP*GP*TP*GP*GP*CP*C)-3', 5'-R(*AP*UP*GP*AP*3DRP*GP*GP*CP*CP*AP*CP*AP*AP*UP*AP *AP*CP*UP*AP*UP*AP*GP*GP*CP*AP*UP*A)-3', ... | | 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 (3.3 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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1AK4
 | | HUMAN CYCLOPHILIN A BOUND TO THE AMINO-TERMINAL DOMAIN OF HIV-1 CAPSID | | Descriptor: | CYCLOPHILIN A, HIV-1 CAPSID | | Authors: | Hill, C.P, Gamble, T.R, Vajdos, F.F, Worthylake, D.K, Sundquist, W.I. | | Deposit date: | 1997-05-28 | | Release date: | 1997-10-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Crystal structure of human cyclophilin A bound to the amino-terminal domain of HIV-1 capsid.
Cell(Cambridge,Mass.), 87, 1996
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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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1B6L
 | | HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 4 | | Descriptor: | 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-11-YL)-2-HYDROXY-ETHYL]-PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE, RETROPEPSIN, SULFATE ION | | Authors: | Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. | | Deposit date: | 1999-01-17 | | Release date: | 2000-01-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease.
Biochemistry, 38, 1999
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1PMH
 | | Crystal structure of Caldicellulosiruptor saccharolyticus CBM27-1 in complex with mannohexaose | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, beta-1,4-mannanase, ... | | Authors: | Roske, Y, Sunna, A, Heinemann, U. | | Deposit date: | 2003-06-11 | | Release date: | 2004-06-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.06 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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1C72
 | | TYR115, GLN165 AND TRP209 CONTRIBUTE TO THE 1,2-EPOXY-3-(P-NITROPHENOXY)PROPANE CONJUGATING ACTIVITIES OF GLUTATHIONE S-TRANSFERASE CGSTM1-1 | | Descriptor: | 1-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE, PROTEIN (GLUTATHIONE S-TRANSFERASE) | | Authors: | Chern, M.K, Wu, T.C, Hsieh, C.H, Chou, C.C, Liu, L.F, Kuan, I.C, Yeh, Y.H, Hsiao, C.D, Tam, M.F. | | Deposit date: | 2000-02-02 | | Release date: | 2000-08-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Tyr115, gln165 and trp209 contribute to the 1, 2-epoxy-3-(p-nitrophenoxy)propane-conjugating activity of glutathione S-transferase cGSTM1-1.
J.Mol.Biol., 300, 2000
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3QEF
 | | The structure and function of an arabinan-specific alpha-1,2-arabinofuranosidase identified from screening the activities of bacterial GH43 glycoside hydrolases | | Descriptor: | 1,2-ETHANEDIOL, Beta-xylosidase/alpha-L-arabinfuranosidase, gly43N, ... | | Authors: | Cartmell, A, Mckee, L.S, Pena, M, Larsbrink, J, Brumer, H, Lewis, R.J, Viks-Nielsen, A, Gilbert, H.J, Marles-Wright, J. | | Deposit date: | 2011-01-20 | | Release date: | 2011-02-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.789 Å) | | Cite: | The Structure and Function of an Arabinan-specific {alpha}-1,2-Arabinofuranosidase Identified from Screening the Activities of Bacterial GH43 Glycoside Hydrolases.
J.Biol.Chem., 286, 2011
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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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1RT7
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEXED WITH UC84 | | Descriptor: | 1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]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: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of HIV-1 reverse transcriptase in complex with carboxanilide derivatives.
Biochemistry, 37, 1998
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2JPR
 | | Joint refinement of the HIV-1 CA-NTD in complex with the assembly inhibitor CAP-1 | | Descriptor: | 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea, Gag-Pol polyprotein | | Authors: | Kelly, B.N, Kyere, S, Kinde, I, Tang, C, Howard, B.R, Robinson, H, Sundquist, W.I, Summers, M.F, Hill, C.P. | | Deposit date: | 2007-05-22 | | Release date: | 2007-10-09 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structure of the Antiviral Assembly Inhibitor CAP-1 Complex with the HIV-1 CA Protein
J.Mol.Biol., 373, 2007
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2FZZ
 | | Factor Xa in complex with the inhibitor 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(2'-(((3r)-3-hydroxy-1-pyrrolidinyl)methyl)-4-biphenylyl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7h-pyrazolo[3,4-c]pyridin-7-one | | Descriptor: | 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE, Coagulation factor X | | Authors: | Alexander, R.S. | | Deposit date: | 2006-02-10 | | Release date: | 2006-06-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa.
Bioorg.Med.Chem.Lett., 16, 2006
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2LYA
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2J8F
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7M63
 | | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-70099 | | Descriptor: | (2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Leonard, P.G, Cross, J.B. | | Deposit date: | 2021-03-25 | | Release date: | 2021-09-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
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5M26
 | | Crystal structure of hydroquinone 1,2-dioxygenase from Sphingomonas sp. TTNP3 in complex with methylhydroquinone | | Descriptor: | 2-methylbenzene-1,4-diol, FE (III) ION, Hydroquinone dioxygenase large subunit, ... | | Authors: | Ferraroni, M, Da Vela, S, Scozzafava, A, Kolvenbach, B, Corvini, P.F.X. | | Deposit date: | 2016-10-12 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structures of native hydroquinone 1,2-dioxygenase from Sphingomonas sp. TTNP3 and of substrate and inhibitor complexes.
Biochim. Biophys. Acta, 1865, 2017
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7M7D
 | | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-8968 | | Descriptor: | (5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Leonard, P.G, Cross, J.B. | | Deposit date: | 2021-03-27 | | Release date: | 2021-09-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
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5FZ9
 | | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment thieno(3,2-b)thiophene-5-carboxylic acid (N06263b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-12 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment Thieno(3,2-B)Thiophene -5-Carboxylic Acid (N06263B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
To be Published
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5FZB
 | | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 4-Pyridylthiourea (N06275b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 1-pyridin-4-ylthiourea, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-12 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment 4-Pyridylthiourea (N06275B) (Ligand Modelled Based on Pandda Event Map, Sgc -Diamond I04-1 Fragment Screening)
To be Published
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5FZC
 | | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 4,5-dihydronaphtho(1,2-b)thiophene-2- carboxylicacid (N11181a) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-14 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2-Carboxylicacid (N11181A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
To be Published
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