2K8Z
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![BU of 2k8z by Molmil](/molmil-images/mine/2k8z) | Dimeric solution structure of the DNA loop d(TCGTTGCT) | Descriptor: | 5'-D(*TP*CP*GP*TP*TP*GP*CP*T)-3' | Authors: | Viladoms, J, Escaja, N, Frieden, M, Gomez-Pinto, I, Pedroso, E, Gonzalez, C. | Deposit date: | 2008-09-29 | Release date: | 2009-04-28 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Self-association of short DNA loops through minor groove C:G:G:C tetrads. Nucleic Acids Res., 37, 2009
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7KJZ
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![BU of 7kjz by Molmil](/molmil-images/mine/7kjz) | crystal structure of PLEKHA7 PH domain biding inositol-tetraphosphate | Descriptor: | 1,2-ETHANEDIOL, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, Pleckstrin homology domain-containing family A member 7 | Authors: | Marassi, F.M, Aleshin, A.E, Liddington, R.C. | Deposit date: | 2020-10-26 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Structural basis for the association of PLEKHA7 with membrane-embedded phosphatidylinositol lipids. Structure, 29, 2021
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2OO5
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![BU of 2oo5 by Molmil](/molmil-images/mine/2oo5) | Structure of transhydrogenase (dI.H2NADH)2(dIII.NADP+)1 asymmetric complex | Descriptor: | 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, ... | Authors: | Bhakta, T, Jackson, J.B. | Deposit date: | 2007-01-25 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of the dI(2)dIII(1) Complex of Proton-Translocating Transhydrogenase with Bound, Inactive Analogues of NADH and NADPH Reveal Active Site Geometries Biochemistry, 46, 2007
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1NT1
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![BU of 1nt1 by Molmil](/molmil-images/mine/1nt1) | thrombin in complex with selective macrocyclic inhibitor | Descriptor: | (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE, Hirudin, thrombin | Authors: | Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G. | Deposit date: | 2003-01-28 | Release date: | 2003-09-02 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and synthesis of potent and selective macrocyclic thrombin inhibitors Bioorg.Med.Chem.Lett., 13, 2003
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1XNN
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![BU of 1xnn by Molmil](/molmil-images/mine/1xnn) | CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH (3A-ALPHA-,4-ALPHA 7-ALPHA-,7A-ALPHA-)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE. | Descriptor: | Androgen receptor, REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE | Authors: | Sack, J. | Deposit date: | 2004-10-05 | Release date: | 2005-10-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure based approach to the design of bicyclic-1H-isoindole-1,3(2H)-dione based androgen receptor antagonists. Bioorg.Med.Chem.Lett., 15, 2005
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7XAF
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![BU of 7xaf by Molmil](/molmil-images/mine/7xaf) | The crystal structure of TrkA kinase in complex with 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo- tetradecaphan-2-yne-45-carboxamide | Descriptor: | 4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide, High affinity nerve growth factor receptor | Authors: | Zhang, Z.M, Wang, Y.J. | Deposit date: | 2022-03-17 | Release date: | 2022-06-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.001182 Å) | Cite: | Discovery of the First Highly Selective and Broadly Effective Macrocycle-Based Type II TRK Inhibitors that Overcome Clinically Acquired Resistance. J.Med.Chem., 65, 2022
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1NMK
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![BU of 1nmk by Molmil](/molmil-images/mine/1nmk) | The Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data | Descriptor: | (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE, Peptidyl-prolyl cis-trans isomerase A | Authors: | Kallen, J, Sedrani, R, Wagner, J. | Deposit date: | 2003-01-10 | Release date: | 2003-04-01 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data J.Am.Chem.Soc., 125, 2003
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1NWK
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![BU of 1nwk by Molmil](/molmil-images/mine/1nwk) | CRYSTAL STRUCTURE OF MONOMERIC ACTIN IN THE ATP STATE | Descriptor: | Actin, alpha skeletal muscle, CALCIUM ION, ... | Authors: | Graceffa, P, Dominguez, R. | Deposit date: | 2003-02-06 | Release date: | 2003-10-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure of monomeric actin in the ATP state. Structural basis of nucleotide-dependent actin dynamics. J.Biol.Chem., 278, 2003
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2NSI
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![BU of 2nsi by Molmil](/molmil-images/mine/2nsi) | HUMAN INDUCIBLE NITRIC OXIDE SYNTHASE, ZN-FREE, SEITU COMPLEX | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ETHYLISOTHIOUREA, PROTEIN (NITRIC OXIDE SYNTHASE), ... | Authors: | Li, H, Raman, C.S, Glaser, C.B, Blasko, E, Young, T.A, Parkinson, J.F, Whitlow, M, Poulos, T.L. | Deposit date: | 1999-01-11 | Release date: | 2000-01-07 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structures of zinc-free and -bound heme domain of human inducible nitric-oxide synthase. Implications for dimer stability and comparison with endothelial nitric-oxide synthase. J.Biol.Chem., 274, 1999
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5QIK
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![BU of 5qik by Molmil](/molmil-images/mine/5qik) | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide | Descriptor: | GLYCEROL, N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide, TGF-beta receptor type-1 | Authors: | Sheriff, S. | Deposit date: | 2018-08-05 | Release date: | 2018-10-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents. ACS Med Chem Lett, 9, 2018
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1V40
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![BU of 1v40 by Molmil](/molmil-images/mine/1v40) | First Inhibitor Complex Structure of Human Hematopoietic Prostaglandin D Synthase | Descriptor: | 3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYDROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2-IUM, GLUTATHIONE, GLYCEROL, ... | Authors: | Inoue, T, Okano, Y, Kado, Y, Aritake, K, Irikura, D, Uodome, N, Kinugasa, S, Okazaki, N, Matsumura, H, Kai, Y, Urade, Y. | Deposit date: | 2003-11-07 | Release date: | 2004-11-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | First determination of the inhibitor complex structure of human hematopoietic prostaglandin D synthase. J.Biochem.(Tokyo), 135, 2004
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2KR5
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![BU of 2kr5 by Molmil](/molmil-images/mine/2kr5) | Solution Structure of an Acyl Carrier Protein Domain from Fungal Type I Polyketide Synthase | Descriptor: | 4'-PHOSPHOPANTETHEINE, Aflatoxin biosynthesis polyketide synthase | Authors: | Wattana-amorn, P, Williams, C, Ploskon, E, Cox, R.J, Simpson, T.J, Crosby, J, Crump, M.P. | Deposit date: | 2009-12-03 | Release date: | 2010-03-02 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of an acyl carrier protein domain from a fungal type I polyketide synthase. Biochemistry, 49, 2010
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2HRI
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![BU of 2hri by Molmil](/molmil-images/mine/2hri) | A parallel stranded human telomeric quadruplex in complex with the porphyrin TMPyP4 | Descriptor: | (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin, 5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3', POTASSIUM ION | Authors: | Parkinson, G.N, Ghosh, R, Neidle, S. | Deposit date: | 2006-07-20 | Release date: | 2007-05-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural basis for binding of porphyrin to human telomeres. Biochemistry, 46, 2007
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7LAN
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![BU of 7lan by Molmil](/molmil-images/mine/7lan) | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA 7-[(3~{S},4~{R},6~{R})-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-3~{H}-triazolo[4,5-b]pyridin-5-amine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | Authors: | Khan, J.A. | Deposit date: | 2021-01-06 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO). Bioorg.Med.Chem.Lett., 42, 2021
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1QBY
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![BU of 1qby by Molmil](/molmil-images/mine/1qby) | THE SOLUTION STRUCTURE OF A BAY-REGION 1R-BENZ[A]ANTHRACENE OXIDE ADDUCT AT THE N6 POSITION OF ADENINE OF AN OLIGODEOXYNUCLEOTIDE CONTAINING THE HUMAN N-RAS CODON 61 SEQUENCE | Descriptor: | 1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL, 5'-D(*CP*GP*GP*AP*CP*(BZA)AP*AP*GP*AP*AP*G)-3', 5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP* G)-3' | Authors: | Li, Z, Mao, H, Kim, H.-Y, Tamura, P.J, Harris, C.M, Harris, T.M, Stone, M.P. | Deposit date: | 1999-04-27 | Release date: | 1999-05-06 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | Intercalation of the (-)-(1R,2S,3R, 4S)-N6-[1-benz[a]anthracenyl]-2'-deoxyadenosyl adduct in an oligodeoxynucleotide containing the human N-ras codon 61 sequence. Biochemistry, 38, 1999
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2OOR
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![BU of 2oor by Molmil](/molmil-images/mine/2oor) | Structure of transhydrogenase (dI.NAD+)2(dIII.H2NADPH)1 asymmetric complex | Descriptor: | 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE, GLYCEROL, NAD(P) transhydrogenase subunit alpha part 1, ... | Authors: | Bhakta, T, Jackson, J.B. | Deposit date: | 2007-01-26 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structures of the dI(2)dIII(1) Complex of Proton-Translocating Transhydrogenase with Bound, Inactive Analogues of NADH and NADPH Reveal Active Site Geometries Biochemistry, 46, 2007
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2K90
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![BU of 2k90 by Molmil](/molmil-images/mine/2k90) | Dimeric solution structure of the DNA loop d(TGCTTCGT) | Descriptor: | 5'-D(*TP*GP*CP*TP*TP*CP*GP*T)-3' | Authors: | Viladoms, J, Escaja, N, Frieden, M, Gomez-Pinto, I, Pedroso, E, Gonzalez, C. | Deposit date: | 2008-09-29 | Release date: | 2009-04-28 | Last modified: | 2024-05-08 | Method: | SOLUTION NMR | Cite: | Self-association of short DNA loops through minor groove C:G:G:C tetrads. Nucleic Acids Res., 37, 2009
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2K97
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![BU of 2k97 by Molmil](/molmil-images/mine/2k97) | Dimeric solution structure of the cyclic octamer d(pCGCTCCGT) | Descriptor: | 5'-D(P*CP*GP*CP*TP*CP*CP*GP*T)-3' | Authors: | Viladoms, J, Escaja, N, Frieden, M, Gomez-Pinto, I, Pedroso, E, Gonzalez, C. | Deposit date: | 2008-09-30 | Release date: | 2009-04-28 | Last modified: | 2024-05-08 | Method: | SOLUTION NMR | Cite: | Self-association of short DNA loops through minor groove C:G:G:C tetrads. Nucleic Acids Res., 37, 2009
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2LBS
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![BU of 2lbs by Molmil](/molmil-images/mine/2lbs) | Solution structure of double-stranded RNA binding domain of S. cerevisiae RNase III (Rnt1p) in complex with AAGU tetraloop hairpin | Descriptor: | RNA (32-MER), Ribonuclease 3 | Authors: | Wang, Z, Hartman, E, Roy, K, Chanfreau, G, Feigon, J. | Deposit date: | 2011-04-06 | Release date: | 2011-08-31 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structure of a Yeast RNase III dsRBD Complex with a Noncanonical RNA Substrate Provides New Insights into Binding Specificity of dsRBDs. Structure, 19, 2011
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2QEG
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![BU of 2qeg by Molmil](/molmil-images/mine/2qeg) | B-DNA with 7-deaza-dG modification | Descriptor: | DNA (5'-D(*DCP*DGP*DCP*DGP*DAP*DAP*DTP*DTP*DCP*(7GU)P*DCP*DG)-3') | Authors: | Wang, F, Li, F, Ganguly, M, Marky, L.A, Gold, B, Egli, M, Stone, M.P. | Deposit date: | 2007-06-25 | Release date: | 2008-05-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A bridging water anchors the tethered 5-(3-aminopropyl)-2'-deoxyuridine amine in the DNA major groove proximate to the N+2 C.G base pair: implications for formation of interstrand 5'-GNC-3' cross-links by nitrogen mustards. Biochemistry, 47, 2008
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1N96
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![BU of 1n96 by Molmil](/molmil-images/mine/1n96) | DIMERIC SOLUTION STRUCTURE OF THE CYCLIC OCTAMER CD(CGCTCATT) | Descriptor: | CYCLIC OLIGONUCLEOTIDE D(CGCTCATT) | Authors: | Escaja, N, Gelpi, J.L, Orozco, M, Rico, M, Pedroso, E, Gonzalez, C. | Deposit date: | 2002-11-22 | Release date: | 2003-05-13 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Four-stranded DNA structure stabilized by a novel G:C:A:T tetrad. J.Am.Chem.Soc., 125, 2003
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1WKC
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![BU of 1wkc by Molmil](/molmil-images/mine/1wkc) | Crystal structure of a 5-formyltetrahydrofolate cycloligase-related protein from Thermus thermophilus HB8 | Descriptor: | HB8 TT1367 protein, SULFATE ION | Authors: | Yanai, H, Tsuge, H, Utsunomiya, H, Yokoyama, S, Kuramitsu, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2004-05-31 | Release date: | 2004-12-01 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of a 5-formyltetrahydrofolate cycloligase-related protein from Thermus thermophilus HB8 To be Published
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5NMI
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![BU of 5nmi by Molmil](/molmil-images/mine/5nmi) | Cytochrome bc1 bound to the inhibitor MJM170 | Descriptor: | (4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one, 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, ARG-ASN-TRP-VAL-PRO-THR-ALA-GLN-LEU-TRP-GLY-ALA-VAL-GLY-ALA-VAL-GLY-LEU-VAL-SER-ALA-THR, ... | Authors: | Capper, N.J, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2017-04-05 | Release date: | 2017-06-14 | Last modified: | 2018-12-19 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | New paradigms for understanding and step changes in treating active and chronic, persistent apicomplexan infections. Sci Rep, 6, 2016
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2CMF
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![BU of 2cmf by Molmil](/molmil-images/mine/2cmf) | Torpedo californica acetylcholinesterase complexed with alkylene- linked bis-tacrine dimer (5 carbon linker) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMINE | Authors: | Rydberg, E.H, Brumshtein, B, Greenblatt, H.M, Wong, D.M, Pang, Y.P, Silman, I, Sussman, J.L. | Deposit date: | 2006-05-08 | Release date: | 2006-09-04 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Complexes of alkylene-linked tacrine dimers with Torpedo californica acetylcholinesterase: Binding of Bis5-tacrine produces a dramatic rearrangement in the active-site gorge. J. Med. Chem., 49, 2006
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1PGZ
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![BU of 1pgz by Molmil](/molmil-images/mine/1pgz) | |