5G5D
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![BU of 5g5d by Molmil](/molmil-images/mine/5g5d) | Crystal Structure of the CohScaC2-XDocCipA type II complex from Clostridium thermocellum | Descriptor: | CALCIUM ION, CELLULOSOMAL-SCAFFOLDING PROTEIN A, CELLULOSOME ANCHORING PROTEIN COHESIN REGION | Authors: | Carvalho, A.L, A Bras, J.L, Najmudin, S.H, Pinheiro, B.A, Fontes, C.M.G.A. | Deposit date: | 2016-05-23 | Release date: | 2017-04-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Diverse specificity of cellulosome attachment to the bacterial cell surface. Sci Rep, 6, 2016
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3OSL
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![BU of 3osl by Molmil](/molmil-images/mine/3osl) | Structure of bovine thrombin-activatable fibrinolysis inhibitor in complex with tick carboxypeptidase inhibitor | Descriptor: | Carboxypeptidase B2, Carboxypeptidase inhibitor, ZINC ION | Authors: | Valnickova, Z, Sanglas, L, Arolas, J.L, Petersen, S.V, Schar, C, Otzen, D, Aviles, F.X, Gomis-Ruth, F.X, Enghild, J.J. | Deposit date: | 2010-09-09 | Release date: | 2010-09-29 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (6 Å) | Cite: | Flexibility of the Thrombin-activatable Fibrinolysis Inhibitor Pro-domain Enables Productive Binding of Protein Substrates. J.Biol.Chem., 285, 2010
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1ZGC
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![BU of 1zgc by Molmil](/molmil-images/mine/1zgc) | Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex With an (RS)-Tacrine(10)-Hupyridone Inhibitor. | Descriptor: | (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Haviv, H, Wong, D.M, Greenblatt, H.M, Carlier, P.R, Pang, Y.P, Silman, I, Sussman, J.L, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2005-04-21 | Release date: | 2005-08-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Packing Mediates Enantioselective Ligand Recognition at the Peripheral Site of Acetylcholinesterase J.Am.Chem.Soc., 127, 2005
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4OL7
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![BU of 4ol7 by Molmil](/molmil-images/mine/4ol7) | |
1T9P
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![BU of 1t9p by Molmil](/molmil-images/mine/1t9p) | Crystal Structure of V44A, G45P Cp Rubredoxin | Descriptor: | FE (III) ION, Rubredoxin | Authors: | Park, I.Y, Eidsness, M.K, Lin, I.J, Gebel, E.B, Youn, B, Harley, J.L, Machonkin, T.E, Frederick, R.O, Markley, J.L, Smith, E.T, Ichiye, T, Kang, C. | Deposit date: | 2004-05-18 | Release date: | 2004-10-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystallographic studies of V44 mutants of Clostridium pasteurianum rubredoxin: Effects of side-chain size on reduction potential. Proteins, 57, 2004
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1T0W
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![BU of 1t0w by Molmil](/molmil-images/mine/1t0w) | 25 NMR structures of Truncated Hevein of 32 aa (Hevein-32) complex with N,N,N-triacetylglucosamina | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hevein | Authors: | Aboitiz, N, Vila-Perello, M, Groves, P, Asensio, J.L, Andreu, D, Canada, F.J, Jimenez-Barbero, J. | Deposit date: | 2004-04-13 | Release date: | 2004-09-28 | Last modified: | 2020-07-29 | Method: | SOLUTION NMR | Cite: | NMR and modeling studies of protein-carbohydrate interactions: synthesis, three-dimensional structure, and recognition properties of a minimum hevein domain with binding affinity for chitooligosaccharides Chembiochem, 5, 2004
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1ZUV
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![BU of 1zuv by Molmil](/molmil-images/mine/1zuv) | 24 NMR structures of AcAMP2-Like Peptide with Phenylalanine 18 mutated to Tryptophan | Descriptor: | AMARANTHUS CAUDATUS ANTIMICROBIAL PEPTIDE 2 | Authors: | Chavez, M.I, Andreu, C, Vidal, P, Freire, F, Aboitiz, N, Groves, P, Asensio, J.L, Asensio, G, Muraki, M, Canada, F.J, Jimenez-Barbero, J. | Deposit date: | 2005-06-01 | Release date: | 2005-12-06 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | On the Importance of Carbohydrate-Aromatic Interactions for the Molecular Recognition of Oligosaccharides by Proteins: NMR Studies of the Structure and Binding Affinity of AcAMP2-like Peptides with Non-Natural Naphthyl and Fluoroaromatic Residues Chemistry, 11, 2005
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3BXR
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![BU of 3bxr by Molmil](/molmil-images/mine/3bxr) | Crystal Structures Of Highly Constrained Substrate And Hydrolysis Products Bound To HIV-1 Protease. Implications For Catalytic Mechanism | Descriptor: | (9S,12S)-9-(1-methylethyl)-N-[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide, Protease, SULFATE ION | Authors: | Tyndall, J.D, Pattenden, L.K, Reid, R.C, Hu, S.H, Alewood, D, Alewood, P.F, Walsh, T, Fairlie, D.P, Martin, J.L. | Deposit date: | 2008-01-14 | Release date: | 2008-03-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structures of Highly Constrained Substrate and Hydrolysis Products Bound to HIV-1 Protease. Implications for the Catalytic Mechanism Biochemistry, 47, 2008
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1T9O
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![BU of 1t9o by Molmil](/molmil-images/mine/1t9o) | Crystal Structure of V44G Cp Rubredoxin | Descriptor: | FE (III) ION, Rubredoxin | Authors: | Park, I.Y, Eidsness, M.K, Lin, I.J, Gebel, E.B, Youn, B, Harley, J.L, Machonkin, T.E, Frederick, R.O, Markley, J.L, Smith, E.T, Ichiye, T, Kang, C. | Deposit date: | 2004-05-18 | Release date: | 2004-10-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystallographic studies of V44 mutants of Clostridium pasteurianum rubredoxin: Effects of side-chain size on reduction potential. Proteins, 57, 2004
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1H22
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![BU of 1h22 by Molmil](/molmil-images/mine/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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1ZWU
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![BU of 1zwu by Molmil](/molmil-images/mine/1zwu) | 30 NMR structures of AcAMP2-like peptide with non natural beta-(2-naphthyl)-alanine residue. | Descriptor: | AMARANTHUS CAUDATUS ANTIMICROBIAL PEPTIDE 2 (ACMP2) | Authors: | Chavez, M.I, Andreu, C, Vidal, P, Freire, F, Aboitiz, N, Groves, P, Asensio, J.L, Asensio, G, Muraki, M, Canada, F.J, Jimenez-Barbero, J. | Deposit date: | 2005-06-06 | Release date: | 2005-12-06 | Last modified: | 2021-10-20 | Method: | SOLUTION NMR | Cite: | On the Importance of Carbohydrate-Aromatic Interactions for the Molecular Recognition of Oligosaccharides by Proteins: NMR Studies of the Structure and Binding Affinity of AcAMP2-like Peptides with Non-Natural Naphthyl and Fluoroaromatic Residues. Chemistry, 11, 2005
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3BXS
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![BU of 3bxs by Molmil](/molmil-images/mine/3bxs) | Crystal Structures Of Highly Constrained Substrate And Hydrolysis Products Bound To HIV-1 Protease. Implications For Catalytic Mechanism | Descriptor: | (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid, Protease, SULFATE ION | Authors: | Tyndall, J.D, Pattenden, L.K, Reid, R.C, Hu, S.H, Alewood, D, Alewood, P.F, Walsh, T, Fairlie, D.P, Martin, J.L. | Deposit date: | 2008-01-14 | Release date: | 2008-03-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structures of Highly Constrained Substrate and Hydrolysis Products Bound to HIV-1 Protease. Implications for the Catalytic Mechanism Biochemistry, 47, 2008
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1T9Q
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![BU of 1t9q by Molmil](/molmil-images/mine/1t9q) | Crystal Structure of V44L Cp Rubredoxin | Descriptor: | FE (III) ION, Rubredoxin | Authors: | Park, I.Y, Eidsness, M.K, Lin, I.J, Gebel, E.B, Youn, B, Harley, J.L, Machonkin, T.E, Frederick, R.O, Markley, J.L, Smith, E.T, Ichiye, T, Kang, C. | Deposit date: | 2004-05-18 | Release date: | 2004-10-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystallographic studies of V44 mutants of Clostridium pasteurianum rubredoxin: Effects of side-chain size on reduction potential. Proteins, 57, 2004
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1HLA
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![BU of 1hla by Molmil](/molmil-images/mine/1hla) | STRUCTURE OF THE HUMAN CLASS I HISTOCOMPATIBILITY ANTIGEN, HLA-A2 | Descriptor: | BETA 2-MICROGLOBULIN, CLASS I HISTOCOMPATIBILITY ANTIGEN (HLA-A2) (ALPHA CHAIN) | Authors: | Bjorkman, P.J, Saper, M.A, Samraoui, B, Bennett, W.S, Strominger, J.L, Wiley, D.C. | Deposit date: | 1987-10-15 | Release date: | 1988-01-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structure of the human class I histocompatibility antigen, HLA-A2. Nature, 329, 1987
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1ZNT
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![BU of 1znt by Molmil](/molmil-images/mine/1znt) | 18 NMR structures of AcAMP2-Like Peptide with non Natural Fluoroaromatic Residue (AcAMP2F18Pff/Y20Pff) complex with N,N,N-triacetylchitotriose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, AMARANTHUS CAUDATUS ANTIMICROBIAL PEPTIDE 2 | Authors: | Chavez, M.I, Andreu, C, Vidal, P, Aboitiz, N, Freire, F, Groves, P, Asensio, J.L, Asensio, G, Muraki, M, Canada, F.J, Jimenez-Barbero, J. | Deposit date: | 2005-05-12 | Release date: | 2005-12-06 | Last modified: | 2020-07-29 | Method: | SOLUTION NMR | Cite: | On the Importance of Carbohydrate-Aromatic Interactions for the Molecular Recognition of Oligosaccharides by Proteins: NMR Studies of the Structure and Binding Affinity of AcAMP2-like Peptides with Non-Natural Naphthyl and Fluoroaromatic Residues Chemistry, 11, 2005
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2ACK
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![BU of 2ack by Molmil](/molmil-images/mine/2ack) | ACETYLCHOLINESTERASE COMPLEXED WITH EDROPHONIUM, MONOCHROMATIC DATA | Descriptor: | ACETYLCHOLINESTERASE, EDROPHONIUM ION | Authors: | Raves, M.L, Sussman, J.L, Harel, M, Silman, I. | Deposit date: | 1997-10-29 | Release date: | 1998-02-11 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Static Laue diffraction studies on acetylcholinesterase. Acta Crystallogr.,Sect.D, 54, 1998
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1WCI
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![BU of 1wci by Molmil](/molmil-images/mine/1wci) | Reactivity modulation of human branched-chain alpha-ketoacid dehydrogenase by an internal molecular switch | Descriptor: | 2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT, 2-OXOISOVALERATE DEHYDROGENASE BETA SUBUNIT, C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN, ... | Authors: | Machius, M, Wynn, R.M, Chuang, J.L, Tomchick, D.R, Brautigam, C.A, Chuang, D.T. | Deposit date: | 2004-11-16 | Release date: | 2006-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase. Structure, 14, 2006
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3LMS
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![BU of 3lms by Molmil](/molmil-images/mine/3lms) | Structure of human activated thrombin-activatable fibrinolysis inhibitor, TAFIa, in complex with tick-derived funnelin inhibitor, TCI. | Descriptor: | CALCIUM ION, CHLORIDE ION, Carboxypeptidase B2, ... | Authors: | Sanglas, L, Arolas, J.L, Valnickova, Z, Aviles, F.X, Enghild, J.J, Gomis-Ruth, F.X. | Deposit date: | 2010-02-01 | Release date: | 2010-02-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Insights into the molecular inactivation mechanism of human activated thrombin-activatable fibrinolysis inhibitor J.Thromb.Haemost., 8, 2010
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3LN1
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![BU of 3ln1 by Molmil](/molmil-images/mine/3ln1) | Structure of celecoxib bound at the COX-2 active site | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, ... | Authors: | Kiefer, J.R, Kurumbail, R.G, Stallings, W.C, Pawlitz, J.L. | Deposit date: | 2010-02-01 | Release date: | 2010-10-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life. Bioorg.Med.Chem.Lett., 20, 2010
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6DD5
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![BU of 6dd5 by Molmil](/molmil-images/mine/6dd5) | Crystal Structure of the Cas6 Domain of Marinomonas mediterranea MMB-1 Cas6-RT-Cas1 Fusion Protein | Descriptor: | GLYCEROL, MMB-1 Cas6 Fused to Maltose Binding Protein,CRISPR-associated endonuclease Cas1, SULFATE ION, ... | Authors: | Stamos, J.L, Mohr, G, Silas, S, Makarova, K.S, Markham, L.M, Yao, J, Lucas-Elio, P, Sanchez-Amat, A, Fire, A.Z, Koonin, E.V, Lambowitz, A.M. | Deposit date: | 2018-05-09 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | A Reverse Transcriptase-Cas1 Fusion Protein Contains a Cas6 Domain Required for Both CRISPR RNA Biogenesis and RNA Spacer Acquisition. Mol. Cell, 72, 2018
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7Z04
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![BU of 7z04 by Molmil](/molmil-images/mine/7z04) | 10 mM Rb+ soak of beryllium fluoride inhibited Na+,K+-ATPase, E2-BeFx (rigid body model) | Descriptor: | BERYLLIUM TRIFLUORIDE ION, FXYD domain-containing ion transport regulator, MAGNESIUM ION, ... | Authors: | Fruergaard, M.U, Dach, I, Andersen, J.L, Ozol, M, Shasavar, A, Quistgaard, E.M, Poulsen, H, Fedosova, N.U, Nissen, P. | Deposit date: | 2022-02-22 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (7.5 Å) | Cite: | The Na + ,K + -ATPase in complex with beryllium fluoride mimics an ATPase phosphorylated state. J.Biol.Chem., 298, 2022
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7YZR
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![BU of 7yzr by Molmil](/molmil-images/mine/7yzr) | 50 mM Rb+ soak of beryllium fluoride inhibited Na+,K+-ATPase, E2-BeFx (rigid body model) | Descriptor: | BERYLLIUM TRIFLUORIDE ION, FXYD domain-containing ion transport regulator, MAGNESIUM ION, ... | Authors: | Fruergaard, M.U, Dach, I, Andersen, J.L, Ozol, M, Shasavar, A, Quistgaard, E.M, Poulsen, H, Fedosova, N.U, Nissen, P. | Deposit date: | 2022-02-21 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (6.92 Å) | Cite: | The Na + ,K + -ATPase in complex with beryllium fluoride mimics an ATPase phosphorylated state. J.Biol.Chem., 298, 2022
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6DL2
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![BU of 6dl2 by Molmil](/molmil-images/mine/6dl2) | BRD4 bromodomain 1 in complex with HYB157 | Descriptor: | 1,2-ETHANEDIOL, 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-05-31 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression. J. Med. Chem., 61, 2018
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3LYF
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![BU of 3lyf by Molmil](/molmil-images/mine/3lyf) | |
3LX0
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![BU of 3lx0 by Molmil](/molmil-images/mine/3lx0) | Crystal structure of Staphylococcal nuclease variant Delta+PHS D21N at cryogenic temperature | Descriptor: | PHOSPHATE ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Doctrow, B.M, Schlessman, J.L, Garcia-Moreno, E.B, Heroux, A. | Deposit date: | 2010-02-24 | Release date: | 2011-02-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Cooperative Proton Binding in a Cluster of Carboxylic Residues To be Published
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