5FQR
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![BU of 5fqr by Molmil](/molmil-images/mine/5fqr) | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 2. | Descriptor: | (E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID, ESTROGEN RECEPTOR | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat. Acs Med.Chem.Lett., 7, 2016
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8AVR
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![BU of 8avr by Molmil](/molmil-images/mine/8avr) | Racemic protein crystal structure of aureocin A53 from Staphylococcus aureus in the presence of sulfate | Descriptor: | 1,2-ETHANEDIOL, Bacteriocin aureocin A53, D-Aureocin A53, ... | Authors: | Lander, A.J, Baumann, P, Rizkallah, P, Jin, Y, Luk, L.Y.P. | Deposit date: | 2022-08-26 | Release date: | 2023-07-26 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography. Commun Chem, 6, 2023
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5Z16
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8AVS
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![BU of 8avs by Molmil](/molmil-images/mine/8avs) | Racemic protein crystal structure of aureocin A53 from Staphylococcus aureus in the presence of citrate and acetate | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Bacteriocin aureocin A53, ... | Authors: | Lander, A.J, Baumann, P, Rizkallah, P, Jin, Y, Luk, L.Y.P. | Deposit date: | 2022-08-26 | Release date: | 2023-07-26 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography. Commun Chem, 6, 2023
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6WBE
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![BU of 6wbe by Molmil](/molmil-images/mine/6wbe) | Crystal structure of coiled coil region of human septin 1 | Descriptor: | ACETATE ION, Septin-1, ZINC ION | Authors: | Cabrejos, D.A.L, Cavini, I, Sala, F.A, Valadares, N.F, Pereira, H.M, Brandao-Neto, J, Nascimento, A.F.Z, Uson, I, Araujo, A.P.U, Garratt, R.C. | Deposit date: | 2020-03-26 | Release date: | 2021-03-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Orientational Ambiguity in Septin Coiled Coils and its Structural Basis. J.Mol.Biol., 433, 2021
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1AE8
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![BU of 1ae8 by Molmil](/molmil-images/mine/1ae8) | HUMAN ALPHA-THROMBIN INHIBITION BY EOC-D-PHE-PRO-AZALYS-ONP | Descriptor: | 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ... | Authors: | De Simone, G, Balliano, G, Milla, P, Gallina, C, Giordano, C, Tarricone, C, Rizzi, M, Bolognesi, M, Ascenzi, P. | Deposit date: | 1997-03-06 | Release date: | 1997-12-03 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human alpha-thrombin inhibition by the highly selective compounds N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester: a kinetic, thermodynamic and X-ray crystallographic study. J.Mol.Biol., 269, 1997
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1AJ7
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![BU of 1aj7 by Molmil](/molmil-images/mine/1aj7) | IMMUNOGLOBULIN 48G7 GERMLINE FAB ANTIBODY COMPLEXED WITH HAPTEN 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID. AFFINITY MATURATION OF AN ESTEROLYTIC ANTIBODY | Descriptor: | 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID, IMMUNOGLOBULIN 48G7 FAB (HEAVY CHAIN), IMMUNOGLOBULIN 48G7 FAB (LIGHT CHAIN) | Authors: | Wedemayer, G.J, Wang, L.H, Patten, P.A, Schultz, P.G, Stevens, R.C. | Deposit date: | 1997-05-15 | Release date: | 1997-11-12 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural insights into the evolution of an antibody combining site. Science, 276, 1997
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8JBF
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![BU of 8jbf by Molmil](/molmil-images/mine/8jbf) | Senktide bound to active human neurokinin 3 receptor in complex with Gq | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein Gq subunit alpha, ... | Authors: | Sun, W.J, Yang, F, Zhang, H.H, Yuan, Q.N, Yin, W.C, Shi, P, Eric, X, Tian, C.L. | Deposit date: | 2023-05-08 | Release date: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural insights into neurokinin 3 receptor activation by endogenous and analogue peptide agonists. Cell Discov, 9, 2023
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6W9E
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![BU of 6w9e by Molmil](/molmil-images/mine/6w9e) | Crystal Structure of Human CDK9/cyclinT1 in complex with MC180295 | Descriptor: | (4-amino-2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone, (4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone, Cyclin-T1, ... | Authors: | Zhang, P, Wu, J. | Deposit date: | 2020-03-22 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Comparative Modeling of CDK9 Inhibitors to Explore Selectivity and Structure-Activity Relationships To Be Published
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1BX7
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![BU of 1bx7 by Molmil](/molmil-images/mine/1bx7) | HIRUSTASIN FROM HIRUDO MEDICINALIS AT 1.2 ANGSTROMS | Descriptor: | HIRUSTASIN, SULFATE ION | Authors: | Uson, I, Sheldrick, G.M, De La Fortelle, E, Bricogne, G, Di Marco, S, Priestle, J.P, Gruetter, M.G, Mittl, P.R.E. | Deposit date: | 1998-10-14 | Release date: | 1999-04-27 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | The 1.2 A crystal structure of hirustasin reveals the intrinsic flexibility of a family of highly disulphide-bridged inhibitors. Structure Fold.Des., 7, 1999
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1PP2
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5DX0
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5DXJ
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![BU of 5dxj by Molmil](/molmil-images/mine/5dxj) | Crystal structure of CARM1 and sinefungin | Descriptor: | GLYCEROL, Histone-arginine methyltransferase CARM1, SINEFUNGIN | Authors: | Boriack-Sjodin, P.A. | Deposit date: | 2015-09-23 | Release date: | 2015-11-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Insights into Ternary Complex Formation of Human CARM1 with Various Substrates. Acs Chem.Biol., 11, 2016
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5DVI
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![BU of 5dvi by Molmil](/molmil-images/mine/5dvi) | High resolution crystal Structure of glucose complexed periplasmic glucose binding protein (ppGBP) from P. putida CSV86 | Descriptor: | Binding protein component of ABC sugar transporter, GLYCEROL, SULFATE ION, ... | Authors: | Pandey, S, Modak, A, Phale, P.S, Bhaumik, P. | Deposit date: | 2015-09-21 | Release date: | 2016-02-24 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | High Resolution Structures of Periplasmic Glucose-binding Protein of Pseudomonas putida CSV86 Reveal Structural Basis of Its Substrate Specificity J.Biol.Chem., 291, 2016
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5DWQ
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8JIC
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8AJT
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![BU of 8ajt by Molmil](/molmil-images/mine/8ajt) | Crystal structure of the H323A mutant of S-adenosyl-L-homocysteine hydrolase from Pseudomonas aeruginosa cocrystallized with adenosine in the presence of K+ cations | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE, Adenosylhomocysteinase, ... | Authors: | Drozdzal, P, Wozniak, K, Malecki, P, Gawel, M, Komorowska, M, Brzezinski, K. | Deposit date: | 2022-07-28 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Crystal structure of the H323A mutant of S-adenosyl-L-homocysteine hydrolase from Pseudomonas aeruginosa cocrystallized with adenosine in the presence of K+ cations To Be Published
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5DKQ
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![BU of 5dkq by Molmil](/molmil-images/mine/5dkq) | Crystal Structure of Calcium-loaded S100B bound to SBi4214 | Descriptor: | 2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.591 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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8Y9X
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![BU of 8y9x by Molmil](/molmil-images/mine/8y9x) | Crystal structure of the complex of lactoperoxidase with four inorganic substrates, SCN, I, Br and Cl | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BROMIDE ION, CALCIUM ION, ... | Authors: | Viswanathan, V, Singh, A.K, Pandey, N, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2024-02-07 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural evidence for the order of preference of inorganic substrates in mammalian heme peroxidases: crystal structure of the complex of lactoperoxidase with four inorganic substrates, SCN, I, Br and Cl To Be Published
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1D3U
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![BU of 1d3u by Molmil](/molmil-images/mine/1d3u) | TATA-BINDING PROTEIN/TRANSCRIPTION FACTOR (II)B/BRE+TATA-BOX COMPLEX FROM PYROCOCCUS WOESEI | Descriptor: | DNA 23-MER: BRE+TATA-BOX, DNA 24-MER: BRE+TATA-BOX, TATA-BINDING PROTEIN, ... | Authors: | Littlefield, O, Korkhin, Y, Sigler, P.B. | Deposit date: | 1999-10-01 | Release date: | 1999-11-15 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The structural basis for the oriented assembly of a TBP/TFB/promoter complex. Proc.Natl.Acad.Sci.USA, 96, 1999
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6TNR
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![BU of 6tnr by Molmil](/molmil-images/mine/6tnr) | PI3K delta in complex with N[5(7{2[4(2hydroxypropan2yl)piperidin1 yl]ethoxy}1,3dihydro2benzofuran5yl)2 methoxypyridin3yl]methanesulfonamide | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide | Authors: | Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K. | Deposit date: | 2019-12-10 | Release date: | 2020-01-01 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target. J.Med.Chem., 63, 2020
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8SMD
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![BU of 8smd by Molmil](/molmil-images/mine/8smd) | Structure of Clostridium botulinum prophage Tad1 in complex with 1''-3' gcADPR | Descriptor: | (2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2H,5H,11H,13H-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione, ABC transporter ATPase | Authors: | Lu, A, Yirmiya, E, Leavitt, A, Avraham, C, Osterman, I, Garb, J, Antine, S.P, Mooney, S.E, Hobbs, S.J, Amitai, G, Sorek, R, Kranzusch, P.J. | Deposit date: | 2023-04-26 | Release date: | 2023-11-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Phages overcome bacterial immunity via diverse anti-defence proteins. Nature, 625, 2024
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8SMG
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![BU of 8smg by Molmil](/molmil-images/mine/8smg) | Structure of SPO1 phage Tad2 in complex with 1''-2' gcADPR | Descriptor: | (1S,3R,4R,6R,9S,11R,14R,15S,16R,18R)-4-(6-amino-9H-purin-9-yl)-9,11,15,16,18-pentahydroxy-2,5,8,10,12,17-hexaoxa-9lambda~5~,11lambda~5~-diphosphatricyclo[12.2.1.1~3,6~]octadecane-9,11-dione, Gp34.65 | Authors: | Lu, A, Yirmiya, E, Leavitt, A, Avraham, C, Osterman, I, Garb, J, Antine, S.P, Mooney, S.E, Hobbs, S.J, Amitai, G, Sorek, R, Kranzusch, P.J. | Deposit date: | 2023-04-26 | Release date: | 2023-11-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Phages overcome bacterial immunity via diverse anti-defence proteins. Nature, 625, 2024
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8JIH
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8SMF
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![BU of 8smf by Molmil](/molmil-images/mine/8smf) | Structure of SPO1 phage Tad2 in complex with 1''-3' gcADPR | Descriptor: | (2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2H,5H,11H,13H-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione, Gp34.65, MAGNESIUM ION | Authors: | Lu, A, Yirmiya, E, Leavitt, A, Avraham, C, Osterman, I, Garb, J, Antine, S.P, Mooney, S.E, Hobbs, S.J, Amitai, G, Sorek, R, Kranzusch, P.J. | Deposit date: | 2023-04-26 | Release date: | 2023-11-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Phages overcome bacterial immunity via diverse anti-defence proteins. Nature, 625, 2024
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