2ZHD
 
 | | Exploring trypsin S3 pocket | | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-02-04 | | Release date: | 2009-02-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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2NZI
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5OBE
 | | X-ray structure of the adduct formed upon reaction of ribonuclease A with the compound fac-[RuII(CO)3Cl2(N3-MBI), MBI=methyl-benzimidazole | | Descriptor: | PHOSPHATE ION, Ribonuclease pancreatic, pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium, ... | | Authors: | Pontillo, N, Ferraro, G, Merlino, A. | | Deposit date: | 2017-06-26 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Ru-Based CO releasing molecules with azole ligands: interaction with proteins and the CO release mechanism disclosed by X-ray crystallography.
Dalton Trans, 46, 2017
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8I41
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1YMT
 | | Mouse SF-1 LBD | | Descriptor: | 1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL GLYCEROL, Nuclear receptor 0B2, Steroidogenic factor 1 | | Authors: | Krylova, I.N, Sablin, E.P, Moore, J, Xu, R.X, Waitt, G.M, Juzumiene, D, Bynum, J.M, Fletterick, R.J, Willson, T.M, Ingraham, H.A. | | Deposit date: | 2005-01-21 | | Release date: | 2005-03-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural analyses reveal phosphatidyl inositols as ligands for the NR5 orphan receptors SF-1 and LRH-1
Cell(Cambridge,Mass.), 120, 2005
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8I48
 | | Cryo-EM structure of nanodisc (PE:PS:PC) reconstituted GLIC at pH 4 in closed state | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CHLORIDE ION, Proton-gated ion channel | | Authors: | Bharambe, N, Li, Z, Basak, S. | | Deposit date: | 2023-01-18 | | Release date: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (2.74 Å) | | Cite: | Cryo-EM structures of prokaryotic ligand-gated ion channel GLIC provide insights into gating in a lipid environment.
Nat Commun, 15, 2024
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4R85
 | | Crystal structure of 5-methylcytosine deaminase from Klebsiella pneumoniae liganded with 5-methylcytosine | | Descriptor: | 5-methylcytosine, Cytosine deaminase, FE (II) ION, ... | | Authors: | Fedorov, A.A, Fedorov, E.V, Hitchcock, D.S, Raushel, F.M, Almo, S.C. | | Deposit date: | 2014-08-29 | | Release date: | 2014-09-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Crystal structure of 5-methylcytosine deaminase from Klebsiella pneumoniae liganded with 5-methylcytosine
To be Published
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4GID
 | | Structure of beta-secretase complexed with inhibitor | | Descriptor: | Beta-secretase 1, L-PROLINAMIDE, N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Ghosh, A, Tang, J, Venkateswara, R.K, Yadav, N, Anderson, D, Gavande, N, Huang, X, Terzyan, S. | | Deposit date: | 2012-08-08 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of highly selective beta-secretase inhibitors: synthesis, biological evaluation, and protein-ligand X-ray crystal structure.
J.Med.Chem., 55, 2012
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4DIK
 | | Flavo Di-iron protein H90A mutant from Thermotoga maritima | | Descriptor: | CHLORIDE ION, FLAVOPROTEIN, MU-OXO-DIIRON | | Authors: | Fang, H, Caranto, J.D, Taylor, A.B, Hart, P.J, Kurtz Jr, D.M. | | Deposit date: | 2012-01-31 | | Release date: | 2012-10-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Histidine ligand variants of a flavo-diiron protein: effects on structure and activities.
J.Biol.Inorg.Chem., 17, 2012
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8JJ3
 | | Cryo-EM structure of nanodisc (PE:PS:PC) reconstituted GLIC at pH 2.5 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CHLORIDE ION, Proton-gated ion channel | | Authors: | Bharambe, N, Li, Z, Basak, S. | | Deposit date: | 2023-05-29 | | Release date: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (2.6476 Å) | | Cite: | Cryo-EM structures of prokaryotic ligand-gated ion channel GLIC provide insights into gating in a lipid environment.
Nat Commun, 15, 2024
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3P77
 | | Crystal Structures of the Chicken YF1*7.1 molecule | | Descriptor: | ACETATE ION, Beta-2-microglobulin, MHC Rfp-Y class I alpha chain, ... | | Authors: | Hee, C.S, Gao, S, Loll, B, Miller, M.M, Uchanska-Ziegler, B, Daumke, O, Ziegler, A. | | Deposit date: | 2010-10-12 | | Release date: | 2010-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of a Classical MHC Class I Molecule That Binds "Non-Classical" Ligands.
Plos Biol., 8, 2010
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4AC4
 | | CRYSTAL STRUCTURE OF TRANSTHYRETIN IN COMPLEX WITH LIGAND C-18 | | Descriptor: | 3-METHOXY-4-PHENOXYBENZOIC ACID, TRANSTHYRETIN | | Authors: | Tomar, D, Khan, T, Singh, R.R, Mishra, S, Gupta, S, Surolia, A, Salunke, D.M. | | Deposit date: | 2011-12-13 | | Release date: | 2012-12-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystallographic Study of Novel Transthyretin Ligands Exhibiting Negative-Cooperativity between Two Thyroxine Binding Sites.
Plos One, 7, 2012
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3PMJ
 | | Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor | | Descriptor: | CALCIUM ION, CHLORIDE ION, Cationic trypsin, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2010-11-17 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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6E1W
 | | Crystal structure of a class I PreQ1 riboswitch complexed with PreQ1 | | Descriptor: | 2-amino-5-(aminomethyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R. | | Deposit date: | 2018-07-10 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure.
Nat Commun, 10, 2019
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6E1V
 | | Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 3: 2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine | | Descriptor: | 2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine, RNA (33-MER) | | Authors: | Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R. | | Deposit date: | 2018-07-10 | | Release date: | 2019-04-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure.
Nat Commun, 10, 2019
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5OBC
 | | X-ray structure of the adduct formed upon reaction of ribonuclease A with the compound fac-[RuII(CO)3Cl2(N3-IM), IM=imidazole | | Descriptor: | PHOSPHATE ION, Ribonuclease pancreatic, pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium, ... | | Authors: | Pontillo, N, Ferraro, G, Merlino, A. | | Deposit date: | 2017-06-26 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Ru-Based CO releasing molecules with azole ligands: interaction with proteins and the CO release mechanism disclosed by X-ray crystallography.
Dalton Trans, 46, 2017
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1YHR
 | | T-To-T(High) quaternary transitions in human hemoglobin: HbA OXY (10.0MM IHP, 20% PEG) (10 test sets) | | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... | | Authors: | Kavanaugh, J.S, Rogers, P.H, Arnone, A. | | Deposit date: | 2005-01-10 | | Release date: | 2005-01-18 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
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8E40
 | | Full-length APOBEC3G in complex with HIV-1 Vif, CBF-beta, and fork RNA | | Descriptor: | Core-binding factor subunit beta, DNA dC->dU-editing enzyme APOBEC-3G, RNA, ... | | Authors: | Ito, F, Alvarez-Cabrera, A.L, Liu, S, Yang, H, Shiriaeva, A, Zhou, Z.H, Chen, X.S. | | Deposit date: | 2022-08-17 | | Release date: | 2023-01-11 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.57 Å) | | Cite: | Structural basis for HIV-1 antagonism of host APOBEC3G via Cullin E3 ligase.
Sci Adv, 9, 2023
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1YG5
 | | T-To-T(High) quaternary transitions in human hemoglobin: betaW37H OXY (2MM IHP, 20% PEG) (10 test sets) | | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... | | Authors: | Kavanaugh, J.S, Rogers, P.H, Arnone, A. | | Deposit date: | 2005-01-04 | | Release date: | 2005-01-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
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1YE2
 | | T-To-T(High) quaternary transitions in human hemoglobin: betaY35F oxy (2MM IHP, 20% PEG) (1 test set) | | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... | | Authors: | Kavanaugh, J.S, Rogers, P.H, Arnone, A. | | Deposit date: | 2004-12-27 | | Release date: | 2005-01-04 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
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1YE1
 | | T-To-T(High) quaternary transitions in human hemoglobin: betaY35A oxy (2MM IHP, 20% PEG) (1 test set) | | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Kavanaugh, J.S, Rogers, P.H, Arnone, A. | | Deposit date: | 2004-12-27 | | Release date: | 2005-01-04 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (4.5 Å) | | Cite: | Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
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3P73
 | | Crystal Structures of the Chicken YF1*7.1 molecule | | Descriptor: | ACETATE ION, Beta-2-microglobulin, CETYL-TRIMETHYL-AMMONIUM, ... | | Authors: | Hee, C.S, Gao, S, Loll, B, Miller, M.M, Uchanska-Ziegler, B, Daumke, O, Ziegler, A. | | Deposit date: | 2010-10-12 | | Release date: | 2010-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Structure of a Classical MHC Class I Molecule That Binds "Non-Classical" Ligands.
Plos Biol., 8, 2010
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1YGF
 | | T-to-T(high) quaternary transitions in human hemoglobin: betaH97A oxy (2MM IHP, 20% PEG) (1 test set) | | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... | | Authors: | Kavanaugh, J.S, Rogers, P.H, Arnone, A. | | Deposit date: | 2005-01-04 | | Release date: | 2005-01-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
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1YDZ
 | | T-To-T(High) quaternary transitions in human hemoglobin: alphaY140F oxy (2MM IHP, 20% PEG) (1 test set) | | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... | | Authors: | Kavanaugh, J.S, Rogers, P.H, Arnone, A. | | Deposit date: | 2004-12-27 | | Release date: | 2005-01-04 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
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1YEN
 | | T-To-T(High) quaternary transitions in human hemoglobin: betaP36A oxy (2MM IHP, 20% PEG) (10 test sets) | | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... | | Authors: | Kavanaugh, J.S, Rogers, P.H, Arnone, A. | | Deposit date: | 2004-12-28 | | Release date: | 2005-01-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
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