1UU8
| Structure of human PDK1 kinase domain in complex with BIM-1 | Descriptor: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, GLYCEROL, ... | Authors: | Komander, D, Kular, G.S, Schuttelkopf, A.W, Deak, M, Prakash, K.R, Bain, J, Elliot, M, Garrido-Franco, M, Kozikowski, A.P, Alessi, D.R, Van Aalten, D.M.F. | Deposit date: | 2003-12-16 | Release date: | 2004-03-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1 Structure, 12, 2004
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1UU9
| Structure of human PDK1 kinase domain in complex with BIM-3 | Descriptor: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, GLYCEROL, ... | Authors: | Komander, D, Kular, G.S, Schuttelkopf, A.W, Deak, M, Prakash, K.R, Bain, J, Elliot, M, Garrido-Franco, M, Kozikowski, A.P, Alessi, D.R, Van Aalten, D.M.F. | Deposit date: | 2003-12-16 | Release date: | 2004-03-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1 Structure, 12, 2004
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1UU7
| Structure of human PDK1 kinase domain in complex with BIM-2 | Descriptor: | 3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, GLYCEROL, ... | Authors: | Komander, D, Kular, G.S, Schuttelkopf, A.W, Deak, M, Prakash, K.R, Bain, J, Elliot, M, Garrido-Franco, M, Kozikowski, A.P, Alessi, D.R, Van Aalten, D.M.F. | Deposit date: | 2003-12-16 | Release date: | 2004-03-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1 Structure, 12, 2004
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1UVR
| Structure of human PDK1 kinase domain in complex with BIM-8 | Descriptor: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, GLYCEROL, ... | Authors: | Komander, D, Garrido-Franco, M, Kular, G.S, Schuttelkopf, A.W, Deak, M, Prakash, K.R, Bain, J, Elliot, M, Kozikowski, A.P, Alessi, D.R, Van Aalten, D.M.F. | Deposit date: | 2004-01-22 | Release date: | 2004-03-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1 Structure, 12, 2004
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1UU3
| Structure of human PDK1 kinase domain in complex with LY333531 | Descriptor: | (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,13]OXADIA ZACYCLOHEXADECINE-18,20-DIONE, 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, GLYCEROL, ... | Authors: | Komander, D, Kular, G.S, Schuttelkopf, A.W, Deak, M, Prakash, K.R, Bain, J, Elliot, M, Garrido-Franco, M, Kozikowski, A.P, Alessi, D.R, Van Aalten, D.M.F. | Deposit date: | 2003-12-15 | Release date: | 2004-03-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1 Structure, 12, 2004
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1H22
| Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with (S,S)-(-)-bis(10)-hupyridone at 2.15A resolution | Descriptor: | (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE | Authors: | Wong, D.M, Greenblatt, H.M, Carlier, P.R, Han, Y.-F, Pang, Y.-P, Silman, I, Sussman, J.L. | Deposit date: | 2002-07-30 | Release date: | 2002-12-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Acetylcholinesterase Complexed with Bivalent Ligands Related to Huperzine A: Experimental Evidence for Species-Dependent Protein-Ligand Complementarity J.Am.Chem.Soc., 125, 2003
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1H23
| Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with (S,S)-(-)-bis(12)-hupyridone at 2.15A resolution | Descriptor: | (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE | Authors: | Wong, D.M, Greenblatt, H.M, Carlier, P.R, Han, Y.F, Pang, Y.P, Silman, I, Sussman, J.L. | Deposit date: | 2002-07-30 | Release date: | 2002-12-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Acetylcholinesterase Complexed with Bivalent Ligands Related to Huperzine A: Experimental Evidence for Species-Dependent Protein-Ligand Complementarity J.Am.Chem.Soc., 125, 2003
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6MR5
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1VOT
| ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH HUPERZINE A | Descriptor: | ACETYLCHOLINESTERASE, Huperzine A | Authors: | Raves, M.L, Harel, M, Silman, I, Sussman, J.L. | Deposit date: | 1996-06-23 | Release date: | 1997-06-16 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of acetylcholinesterase complexed with the nootropic alkaloid, (-)-huperzine A. Nat.Struct.Biol., 4, 1997
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6R0K
| X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with a inhibitor SS208 | Descriptor: | 5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{N}-oxidanyl-1,2-oxazole-3-carboxamide, Histone deacetylase 6, POTASSIUM ION, ... | Authors: | Barinka, C, Ustinova, K, Motlova, L, Pavlicek, J. | Deposit date: | 2019-03-13 | Release date: | 2019-10-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Discovery of a New Isoxazole-3-hydroxamate-Based Histone Deacetylase 6 Inhibitor SS-208 with Antitumor Activity in Syngeneic Melanoma Mouse Models. J.Med.Chem., 62, 2019
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5OF0
| X-ray structure of human glutamate carboxypeptidase II (GCPII), the E424M inactive mutant, in complex with a inhibitor CFBzOG | Descriptor: | (2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Novakova, Z, Motlova, L, Barinka, C. | Deposit date: | 2017-07-10 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. ACS Med Chem Lett, 9, 2018
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4B5D
| Capitella teleta AChBP in complex with psychonicline (3-((2(S)- Azetidinyl)methoxy)-5-((1S,2R)-2-(2-hydroxyethyl)cyclopropyl)pyridine) | Descriptor: | 2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethanol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Nys, M, Ulens, C. | Deposit date: | 2012-08-03 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.195 Å) | Cite: | Insights Into the Structural Determinants Required for High- Affinity Binding of Chiral Cyclopropane-Containing Ligands to Alpha4Beta2-Nicotinic Acetylcholine Receptors: An Integrated Approach to Behaviorally Active Nicotinic Ligands. J.Med.Chem., 55, 2012
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6ZW1
| X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with an inhibitor SW101 | Descriptor: | 1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide, GLYCEROL, Histone deacetylase 6, ... | Authors: | Barinka, C, Motlova, L, Ustinova, K. | Deposit date: | 2020-07-27 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Tetrahydroquinoline-Capped Histone Deacetylase 6 Inhibitor SW-101 Ameliorates Pathological Phenotypes in a Charcot-Marie-Tooth Type 2A Mouse Model. J.Med.Chem., 64, 2021
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3NJ8
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6TCY
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6THV
| X-ray structure of the Danio rerio histone deacetylase 6 (HDAC6; catalytic domain 2) in complex with Tubastatin A | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Barinka, C, Motlova, L, Svoboda, M. | Deposit date: | 2019-11-21 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Structural and in Vivo Characterization of Tubastatin A, a Widely Used Histone Deacetylase 6 Inhibitor. Acs Med.Chem.Lett., 11, 2020
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6HKJ
| X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor RNA 2-19-1 | Descriptor: | (2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Motlova, L, Novakova, Z, Barinka, C. | Deposit date: | 2018-09-06 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. ACS Med Chem Lett, 9, 2018
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6H7Y
| X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor RNA 1-79-1 | Descriptor: | (2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Motlova, L, Novakova, Z, Barinka, C. | Deposit date: | 2018-07-31 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. ACS Med Chem Lett, 9, 2018
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6HKZ
| X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor RNA 2-49-1 | Descriptor: | (2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Motlova, L, Novakova, Z, Barinka, C. | Deposit date: | 2018-09-09 | Release date: | 2018-12-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. ACS Med Chem Lett, 9, 2018
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6H7Z
| X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor RNA 2-65-1 | Descriptor: | (2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid, 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Motlova, L, Novakova, Z, Barinka, C. | Deposit date: | 2018-07-31 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. ACS Med Chem Lett, 9, 2018
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3D7H
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3D7D
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3D7G
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3D7F
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1ODC
| STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH N-4'-QUINOLYL-N'-9"-(1",2",3",4"-TETRAHYDROACRIDINYL)-1,8- DIAMINOOCTANE AT 2.2A RESOLUTION | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTANE-1,8-DIAMINE | Authors: | Wong, D.M, Greenblatt, H.M, Carlier, P.R, Han, Y.-F, Pang, Y.-P, Silman, I, Sussman, J.L. | Deposit date: | 2003-02-15 | Release date: | 2005-03-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Complexes of Alkylene-Linked Tacrine Dimers with Torpedo Californica Acetylcholinesterase: Binding of Bis(5)-Tacrine Produces a Dramatic Rearrangement in the Active-Site Gorge. J.Med.Chem., 49, 2006
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