2HVO
 
 | | Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation (10days_cocryst) | | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2006-07-29 | | Release date: | 2006-10-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions.
J.Mol.Biol., 363, 2006
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7LKR
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2a | | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKU
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3b (deuterated analog of inhibitor 2a) | | Descriptor: | (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, ... | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2021-02-02 | | Release date: | 2021-02-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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3SA0
 | | Complex of ERK2 with norathyriol | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, norathyriol | | Authors: | Kurinov, I, Malakhova, M. | | Deposit date: | 2011-06-02 | | Release date: | 2011-12-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5947 Å) | | Cite: | Norathyriol Suppresses Skin Cancers Induced by Solar Ultraviolet Radiation by Targeting ERK Kinases.
Cancer Res., 72, 2012
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5XTD
 | | Cryo-EM structure of human respiratory complex I | | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Acyl carrier protein, ... | | Authors: | Gu, J, Wu, M, Yang, M. | | Deposit date: | 2017-06-19 | | Release date: | 2017-08-30 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Architecture of Human Mitochondrial Respiratory Megacomplex I2III2IV2.
Cell, 170, 2017
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3ZQZ
 | | CRYSTAL STRUCTURE OF ANCE IN COMPLEX WITH A SELENIUM ANALOGUE OF CAPTOPRIL | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ANGIOTENSIN-CONVERTING ENZYME, SELENO-CAPTOPRIL, ... | | Authors: | Akif, M, Masuyer, G, Schwager, S.L.U, Bhuyan, B.J, Mugesh, G, Isaac, R.E, Sturrock, E.D, Acharya, K.R. | | Deposit date: | 2011-06-13 | | Release date: | 2011-09-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural Characterization of Angiotensin I- Converting Enzyme in Complex with a Selenium Analogue of Captopril.
FEBS J., 278, 2011
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2G36
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2G25
 | | E. Coli Pyruvate Dehydrogenase Phosphonolactylthiamin Diphosphate Complex | | Descriptor: | 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HYDROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-{[(S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Furey, W, Arjunan, P, Chandrasekhar, K. | | Deposit date: | 2006-02-15 | | Release date: | 2006-04-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Thiamin-bound, Pre-decarboxylation Reaction Intermediate Analogue in the Pyruvate Dehydrogenase E1 Subunit Induces Large Scale Disorder-to-Order Transformations in the Enzyme and Reveals Novel Structural Features in the Covalently Bound Adduct.
J.Biol.Chem., 281, 2006
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2HSZ
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3DDL
 | | Crystallographic Structure of Xanthorhodopsin, a Light-Driven Ion Pump with Dual Chromophore | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, RETINAL, ... | | Authors: | Stagno, J, Luecke, H, Schobert, B, Lanyi, J.K, Imasheva, E.S, Wang, J.M, Balashov, S.P. | | Deposit date: | 2008-06-05 | | Release date: | 2008-10-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic structure of xanthorhodopsin, the light-driven proton pump with a dual chromophore.
Proc.Natl.Acad.Sci.USA, 105, 2008
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2R4F
 | | Substituted Pyrazoles as Hepatselective HMG-COA reductase inhibitors | | Descriptor: | (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION | | Authors: | Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C. | | Deposit date: | 2007-08-31 | | Release date: | 2008-04-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Substituted pyrazoles as hepatoselective HMG-CoA reductase inhibitors: discovery of (3R,5R)-7-[2-(4-fluoro-phenyl)-4-isopropyl-5-(4-methyl-benzylcarbamoyl)-2H-pyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PF-3052334) as a candidate for the treatment of hypercholesterolemia.
J.Med.Chem., 51, 2008
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2GRA
 | | crystal structure of Human Pyrroline-5-carboxylate Reductase complexed with nadp | | Descriptor: | GLUTAMIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pyrroline-5-carboxylate reductase 1 | | Authors: | Meng, Z, Lou, Z, Liu, Z, Rao, Z. | | Deposit date: | 2006-04-23 | | Release date: | 2006-10-03 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structure of human pyrroline-5-carboxylate reductase
J.Mol.Biol., 359, 2006
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4ELF
 | | Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase | | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl ]prop-2-en-1-one, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Bourne, C.R, Barrow, W.W. | | Deposit date: | 2012-04-10 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase.
Biochim.Biophys.Acta, 1834, 2013
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3QJQ
 | | The structure of and photolytic induced changes of carbon monoxide binding to the cytochrome ba3-oxidase from Thermus thermophilus | | Descriptor: | CARBON MONOXIDE, COPPER (I) ION, Cytochrome c oxidase polypeptide 2A, ... | | Authors: | Liu, B, Zhang, Y, Sage, J.T, Doukov, T, Chen, Y, Stout, C.D, Fee, J.A. | | Deposit date: | 2011-01-30 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural changes that occur upon photolysis of the Fe(II)(a3)-CO complex in the cytochrome ba(3)-oxidase of Thermus thermophilus: A combined X-ray crystallographic and infrared spectral study demonstrates CO binding to Cu(B).
Biochim.Biophys.Acta, 1817, 2012
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3QJU
 | | The structure of and photolytic induced changes of carbon monoxide binding to the cytochrome ba3-oxidase from Thermus thermophilus | | Descriptor: | CARBON MONOXIDE, COPPER (I) ION, Cytochrome c oxidase polypeptide 2A, ... | | Authors: | Liu, B, Zhang, Y, Sage, J.T, Doukov, T, Chen, Y, Stout, C.D, Fee, J.A. | | Deposit date: | 2011-01-30 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural changes that occur upon photolysis of the Fe(II)(a3)-CO complex in the cytochrome ba(3)-oxidase of Thermus thermophilus: A combined X-ray crystallographic and infrared spectral study demonstrates CO binding to Cu(B).
Biochim.Biophys.Acta, 1817, 2012
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2G28
 | | E. Coli Pyruvate Dehydrogenase H407A variant Phosphonolactylthiamin Diphosphate Complex | | Descriptor: | 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HYDROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-{[(S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM, MAGNESIUM ION, Pyruvate dehydrogenase E1 component | | Authors: | Furey, W, Arjunan, P, Chandrasekhar, K. | | Deposit date: | 2006-02-15 | | Release date: | 2006-04-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Thiamin-bound, Pre-decarboxylation Reaction Intermediate Analogue in the Pyruvate Dehydrogenase E1 Subunit Induces Large Scale Disorder-to-Order Transformations in the Enzyme and Reveals Novel Structural Features in the Covalently Bound Adduct.
J.Biol.Chem., 281, 2006
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1RK3
 | | crystal structure of the rat vitamin D receptor ligand binding domain complexed with 1,25-dihydroxyvitamin D3 and a synthetic peptide containing the NR2 box of DRIP 205 | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, Peroxisome proliferator-activated receptor binding protein, Vitamin D3 receptor | | Authors: | Vanhooke, J.L, M Benning, M, Bauer, C.B, Pike, J.W, DeLuca, H.F. | | Deposit date: | 2003-11-20 | | Release date: | 2004-04-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Molecular Structure of the Rat Vitamin D Receptor Ligand Binding Domain Complexed with 2-Carbon-Substituted Vitamin D(3) Hormone Analogues and a LXXLL-Containing Coactivator Peptide
Biochemistry, 43, 2004
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1S1R
 | | Crystal structures of prostaglandin D2 11-ketoreductase (AKR1C3) in complex with the non-steroidal anti-inflammatory drugs flufenamic acid and indomethacin | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, Aldo-keto reductase family 1 member C3, ... | | Authors: | Lovering, A.L, Ride, J.P, Bunce, C.M, Desmond, J.C, Cummings, S.M, White, S.A. | | Deposit date: | 2004-01-07 | | Release date: | 2004-03-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of prostaglandin D(2) 11-ketoreductase (AKR1C3) in complex with the nonsteroidal anti-inflammatory drugs flufenamic acid and indomethacin.
Cancer Res., 64, 2004
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3QJR
 | | The structure of and photolytic induced changes of carbon monoxide binding to the cytochrome ba3-oxidase from Thermus thermophilus | | Descriptor: | CARBON MONOXIDE, COPPER (I) ION, Cytochrome c oxidase polypeptide 2A, ... | | Authors: | Liu, B, Zhang, Y, Sage, J.T, Doukov, T, Chen, Y, Stout, C.D, Fee, J.A. | | Deposit date: | 2011-01-30 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural changes that occur upon photolysis of the Fe(II)(a3)-CO complex in the cytochrome ba(3)-oxidase of Thermus thermophilus: A combined X-ray crystallographic and infrared spectral study demonstrates CO binding to Cu(B).
Biochim.Biophys.Acta, 1817, 2012
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3QJS
 | | The structure of and photolytic induced changes of carbon monoxide binding to the cytochrome ba3-oxidase from Thermus thermophilus | | Descriptor: | CARBON MONOXIDE, COPPER (I) ION, Cytochrome c oxidase polypeptide 2A, ... | | Authors: | Liu, B, Zhang, Y, Sage, J.T, Doukov, T, Chen, Y, Stout, C.D, Fee, J.A. | | Deposit date: | 2011-01-30 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural changes that occur upon photolysis of the Fe(II)(a3)-CO complex in the cytochrome ba(3)-oxidase of Thermus thermophilus: A combined X-ray crystallographic and infrared spectral study demonstrates CO binding to Cu(B).
Biochim.Biophys.Acta, 1817, 2012
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1S1P
 | | Crystal structures of prostaglandin D2 11-ketoreductase (AKR1C3) in complex with the non-steroidal anti-inflammatory drugs flufenamic acid and indomethacin | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, Aldo-keto reductase family 1 member C3, ... | | Authors: | Lovering, A.L, Ride, J.P, Bunce, C.M, Desmond, J.C, Cummings, S.M, White, S.A. | | Deposit date: | 2004-01-07 | | Release date: | 2004-03-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structures of prostaglandin D(2) 11-ketoreductase (AKR1C3) in complex with the nonsteroidal anti-inflammatory drugs flufenamic acid and indomethacin.
Cancer Res., 64, 2004
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3OIA
 | | Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog AdaC1-C8GluEtg-Bio | | Descriptor: | Camphor 5-monooxygenase, N-{15-oxo-19-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-N'-(8-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]amino}octyl)pentanediamide, POTASSIUM ION, ... | | Authors: | Lee, Y.-T, Wilson, R.F, Glazer, E.C, Goodin, D.B. | | Deposit date: | 2010-08-18 | | Release date: | 2010-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog AdaC1-C8GluEtg-Bio
To be Published
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3OL5
 | | Crystal Structure of Cytochrome P450cam crystallized with a tethered substrate analog 3OH-AdaC1-C8-Dans | | Descriptor: | (1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide, Camphor 5-monooxygenase, POTASSIUM ION, ... | | Authors: | Lee, Y.-T, Wilson, R.F, Glazer, E.C, Goodin, D.B. | | Deposit date: | 2010-08-25 | | Release date: | 2010-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal Structure of Cytochrome P450cam crystallized with a tethered substrate analog 3OH-AdaC1-C8-Dans
To be Published
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3P6X
 | | Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog AdaC3-C8-Dans | | Descriptor: | Camphor 5-monooxygenase, N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lee, Y.-T, Wilson, R.F, Glazer, E.C, Goodin, D.B. | | Deposit date: | 2010-10-11 | | Release date: | 2010-11-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog AdaC3-C8-Dans
To be Published
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1U3V
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