8DXJ
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![BU of 8dxj by Molmil](/molmil-images/mine/8dxj) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8OG7
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![BU of 8og7 by Molmil](/molmil-images/mine/8og7) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 2 | Descriptor: | (4~{R})-4-[3-(4-chloranylphenoxy)phenyl]pyrrolidin-2-imine, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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8OGA
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![BU of 8oga by Molmil](/molmil-images/mine/8oga) | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 6 | Descriptor: | 1,2-ETHANEDIOL, 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline, DDB1- and CUL4-associated factor 1, ... | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | Deposit date: | 2023-03-19 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett., 14, 2023
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1WMQ
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![BU of 1wmq by Molmil](/molmil-images/mine/1wmq) | Structure of the HutP antitermination complex bound to a single stranded region of hut mRNA | Descriptor: | 5'-R(P*UP*UP*UP*AP*GP*UP*U)-3', HISTIDINE, Hut operon positive regulatory protein, ... | Authors: | Kumarevel, T.S, Mizuno, H, Kumar, P.K.R. | Deposit date: | 2004-07-14 | Release date: | 2005-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural basis of HutP-mediated anti-termination and roles of the Mg2+ ion and L-histidine ligand. Nature, 434, 2005
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1WXY
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![BU of 1wxy by Molmil](/molmil-images/mine/1wxy) | |
6EW6
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![BU of 6ew6 by Molmil](/molmil-images/mine/6ew6) | Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand | Descriptor: | B-cell lymphoma 6 protein, ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | Deposit date: | 2017-11-03 | Release date: | 2018-10-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6. ACS Chem. Biol., 13, 2018
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6UMA
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![BU of 6uma by Molmil](/molmil-images/mine/6uma) | |
6UMB
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![BU of 6umb by Molmil](/molmil-images/mine/6umb) | |
7DY7
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![BU of 7dy7 by Molmil](/molmil-images/mine/7dy7) | Discovery of Novel Small-molecule Inhibitors of PD-1/PD-L1 Axis that Promotes PD-L1 Internalization and Degradation | Descriptor: | 2-[[3-[[5-(2-methyl-3-phenyl-phenyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]methylamino]ethanol, Programmed cell death 1 ligand 1 | Authors: | Cheng, Y, Wang, T.Y, Lu, M.L, Jiang, S, Xiao, Y.B. | Deposit date: | 2021-01-20 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Discovery of Small-Molecule Inhibitors of the PD-1/PD-L1 Axis That Promote PD-L1 Internalization and Degradation. J.Med.Chem., 65, 2022
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5C8S
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![BU of 5c8s by Molmil](/molmil-images/mine/5c8s) | Crystal structure of the SARS coronavirus nsp14-nsp10 complex with functional ligands SAH and GpppA | Descriptor: | GUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE, Guanine-N7 methyltransferase, MAGNESIUM ION, ... | Authors: | Ma, Y.Y, Wu, L.J, Zhang, R.G, Rao, Z.H. | Deposit date: | 2015-06-26 | Release date: | 2015-07-15 | Last modified: | 2015-08-12 | Method: | X-RAY DIFFRACTION (3.326 Å) | Cite: | Structural basis and functional analysis of the SARS coronavirus nsp14-nsp10 complex Proc.Natl.Acad.Sci.USA, 112, 2015
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6EW7
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1WPV
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![BU of 1wpv by Molmil](/molmil-images/mine/1wpv) | Crystal Structure of Activated Binary complex of HutP, an RNA binding anti-termination protein | Descriptor: | HISTIDINE, Hut operon positive regulatory protein, MAGNESIUM ION | Authors: | Kumarevel, T.S, Mizuno, H, Kumar, P.K.R. | Deposit date: | 2004-09-14 | Release date: | 2005-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural basis of HutP-mediated anti-termination and roles of the Mg2+ ion and L-histidine ligand. Nature, 434, 2005
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1RWT
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![BU of 1rwt by Molmil](/molmil-images/mine/1rwt) | Crystal Structure of Spinach Major Light-harvesting complex at 2.72 Angstrom Resolution | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | Authors: | Liu, Z, Yan, H, Wang, K, Kuang, T, Zhang, J, Gui, L, An, X, Chang, W. | Deposit date: | 2003-12-17 | Release date: | 2004-03-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Crystal structure of spinach major light-harvesting complex at 2.72 A resolution Nature, 428, 2004
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4Y07
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![BU of 4y07 by Molmil](/molmil-images/mine/4y07) | Crystal structure of the HECT domain of human WWP2 | Descriptor: | NEDD4-like E3 ubiquitin-protein ligase WWP2 | Authors: | Gong, W, Li, J, Li, Z, Xu, Y. | Deposit date: | 2015-02-05 | Release date: | 2015-11-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.507 Å) | Cite: | Structure of the HECT domain of human WWP2 Acta Crystallogr.,Sect.F, 71, 2015
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1RDT
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![BU of 1rdt by Molmil](/molmil-images/mine/1rdt) | Crystal Structure of a new rexinoid bound to the RXRalpha ligand binding doamin in the RXRalpha/PPARgamma heterodimer | Descriptor: | (S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC ACID, 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID, LxxLL motif coactivator, ... | Authors: | Haffner, C.D, Lenhard, J.M, Miller, A.B, McDougald, D.L, Dwornik, K, Ittoop, O.R, Gampe Jr, R.T, Xu, H.E, Blanchard, S, Montana, V.G. | Deposit date: | 2003-11-06 | Release date: | 2004-11-09 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design of potent retinoid X receptor alpha agonists. J.Med.Chem., 47, 2004
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3M2X
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1WPS
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8F5U
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![BU of 8f5u by Molmil](/molmil-images/mine/8f5u) | Rabbit muscle pyruvate kinase in complex with magnesium, potassium and pyruvate | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ... | Authors: | Holyoak, T, Fenton, A.W. | Deposit date: | 2022-11-15 | Release date: | 2023-05-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes. Database (Oxford), 2023, 2023
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8F5T
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![BU of 8f5t by Molmil](/molmil-images/mine/8f5t) | Rabbit muscle pyruvate kinase in complex with sodium and magnesium | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, MAGNESIUM ION, ... | Authors: | Holyoak, T, Fenton, A.W. | Deposit date: | 2022-11-15 | Release date: | 2023-05-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes. Database (Oxford), 2023, 2023
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8F6M
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![BU of 8f6m by Molmil](/molmil-images/mine/8f6m) | Complex of Rabbit muscle pyruvate kinase with ADP and the phosphonate analogue of PEP mimicking the Michaelis complex. | Descriptor: | (E)-2-METHYL-3-PHOSPHONOACRYLATE, ADENOSINE-5'-DIPHOSPHATE, ALANINE, ... | Authors: | Holyoak, T, Fenton, A.W. | Deposit date: | 2022-11-16 | Release date: | 2023-05-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes. Database (Oxford), 2023, 2023
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8HMP
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![BU of 8hmp by Molmil](/molmil-images/mine/8hmp) | GPR52 with Gs and c17 | Descriptor: | G-protein coupled receptor 52, 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, ... | Authors: | Chen, B, Xu, F. | Deposit date: | 2022-12-05 | Release date: | 2023-06-21 | Method: | ELECTRON MICROSCOPY (2.77 Å) | Cite: | Allosteric coupling between G-protein binding and extracellular ligand binding sites in GPR52 revealed by 19 F-NMR and cryo-electron microscopy. MedComm (2020), 4, 2023
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1AZ3
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![BU of 1az3 by Molmil](/molmil-images/mine/1az3) | ECORV ENDONUCLEASE, UNLIGANDED, FORM B | Descriptor: | ECORV ENDONUCLEASE | Authors: | Perona, J, Martin, A. | Deposit date: | 1997-11-24 | Release date: | 1998-05-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Conformational transitions and structural deformability of EcoRV endonuclease revealed by crystallographic analysis. J.Mol.Biol., 273, 1997
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3WOG
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![BU of 3wog by Molmil](/molmil-images/mine/3wog) | Crystal structure plant lectin in complex with ligand | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose, CALCIUM ION, ... | Authors: | Nagae, M, Yamaguchi, Y. | Deposit date: | 2013-12-26 | Release date: | 2014-04-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Phytohemagglutinin from Phaseolus vulgaris (PHA-E) displays a novel glycan recognition mode using a common legume lectin fold Glycobiology, 24, 2014
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8TOV
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![BU of 8tov by Molmil](/molmil-images/mine/8tov) | HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide, Matrix protein p17 | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | Deposit date: | 2023-08-04 | Release date: | 2023-12-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators. J.Med.Chem., 66, 2023
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6CBZ
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![BU of 6cbz by Molmil](/molmil-images/mine/6cbz) | |