8FHJ
 
 | | Crystal structure of a FAD monooxygenease from Methylocystis sp. Strain SB2 | | Descriptor: | BROMIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Stewart, A.M, Sawaya, M.R, Stewart, C.E. | | Deposit date: | 2022-12-14 | | Release date: | 2023-05-03 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Crystal structure of MbnF: an NADPH-dependent flavin monooxygenase from Methylocystis strain SB2.
Acta Crystallogr.,Sect.F, 79, 2023
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6LEH
 | | Crystal structure of Autotaxin in complex with an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Nishimasu, H, Osamu, N. | | Deposit date: | 2019-11-25 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of PotentIn VivoAutotaxin Inhibitors that Bind to Both Hydrophobic Pockets and Channels in the Catalytic Domain.
J.Med.Chem., 63, 2020
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3A95
 | | Crystal structure of hen egg white lysozyme soaked with 100mM RhCl3 at pH3.8 | | Descriptor: | CHLORIDE ION, Lysozyme C, RHODIUM(III) ION, ... | | Authors: | Abe, S, Koshiyama, T, Ohki, T, Hikage, T, Watanabe, Y, Ueno, T. | | Deposit date: | 2009-10-15 | | Release date: | 2010-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Elucidation of Metal-Ion Accumulation Induced by Hydrogen Bonds on Protein Surfaces by Using Porous Lysozyme Crystals Containing Rh(III) Ions as the Model Surfaces
Chemistry, 16, 2010
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7TO6
 | | HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2] | | Descriptor: | (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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8FUJ
 | | HIV-1 wild type protease with GRL-03419A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group and 3,5-difluorophenylmethyl as the P1 group | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
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8FUI
 | | HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group | | Descriptor: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
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7TO5
 | | HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1] | | Descriptor: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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7TXQ
 | | x-ray structure of the VioB N-acetyltransferase from Acinetobacter baumannii in the present of TDP and Acetyl-CoenzymeA | | Descriptor: | ACETYL COENZYME *A, SODIUM ION, THYMIDINE-5'-DIPHOSPHATE, ... | | Authors: | Herkert, N.R, Thoden, J.B, Holden, H.M. | | Deposit date: | 2022-02-09 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure and function of an N-acetyltransferase from the human pathogen Acinetobacter baumannii isolate BAL_212.
Proteins, 90, 2022
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7TXS
 | | X-ray structure of the VioB N-aetyltransferase from Acinetobacter baumannii in the presence of a reaction intermediate | | Descriptor: | SODIUM ION, VioB, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-4-({3-[(2-{[(1S)-1-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(R)-hydroxy{[(R)-hydroxy{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methoxy}phosphoryl]oxy}phosphoryl]oxy}-2-methyloxan-3-yl]amino}ethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) | | Authors: | Herkert, N.R, Thoden, J.B, Holden, H.M. | | Deposit date: | 2022-02-09 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structure and function of an N-acetyltransferase from the human pathogen Acinetobacter baumannii isolate BAL_212.
Proteins, 90, 2022
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3AJN
 | | Structural basis of glycine amide on suppression of protein aggregation by high resolution X-ray analysis | | Descriptor: | AMINOMETHYLAMIDE, CHLORIDE ION, Lysozyme C, ... | | Authors: | Ito, L, Shiraki, K, Hasegawa, K, Kumasaka, T. | | Deposit date: | 2010-06-09 | | Release date: | 2011-02-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Glycine amide shielding on the aromatic surfaces of lysozyme: Implication for suppression of protein aggregation
Febs Lett., 585, 2011
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7TXP
 | | X-ray structure of the VioB N-acetyltransferase from Acinetobacter baumannii in complex with TDP-4-amino-4,6-dideoxy-D-glucose | | Descriptor: | SODIUM ION, VioB, dTDP-4-amino-4,6-dideoxyglucose | | Authors: | Herkert, N.R, Thoden, J.B, Holden, H.M. | | Deposit date: | 2022-02-09 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure and function of an N-acetyltransferase from the human pathogen Acinetobacter baumannii isolate BAL_212.
Proteins, 90, 2022
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3A91
 | | Crystal structure of hen egg white lysozyme soaked with 5mM RhCl3 | | Descriptor: | CHLORIDE ION, Lysozyme C, RHODIUM(III) ION, ... | | Authors: | Abe, S, Koshiyama, T, Ohki, T, Hikage, T, Watanabe, Y, Ueno, T. | | Deposit date: | 2009-10-15 | | Release date: | 2010-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Elucidation of Metal-Ion Accumulation Induced by Hydrogen Bonds on Protein Surfaces by Using Porous Lysozyme Crystals Containing Rh(III) Ions as the Model Surfaces
Chemistry, 16, 2010
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3AGG
 | | X-ray analysis of lysozyme in the absence of Arg | | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | | Authors: | Ito, L, Shiraki, K, Hasegawa, K, Baba, S, Kumasaka, T. | | Deposit date: | 2010-03-31 | | Release date: | 2011-03-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High-resolution X-ray analysis reveals binding of arginine to aromatic residues of lysozyme surface: implication of suppression of protein aggregation by arginine
Protein Eng.Des.Sel., 24, 2011
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7TWA
 | | Crystal structure of apo BesC from Streptomyces cattleya | | Descriptor: | 1,3-BUTANEDIOL, 4-chloro-allylglycine synthase, ACETATE ION, ... | | Authors: | Neugebauer, M.E, McBride, M.J, Boal, A.K, Chang, M.C.Y. | | Deposit date: | 2022-02-07 | | Release date: | 2022-04-13 | | Last modified: | 2022-04-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Substrate-Triggered mu-Peroxodiiron(III) Intermediate in the 4-Chloro-l-Lysine-Fragmenting Heme-Oxygenase-like Diiron Oxidase (HDO) BesC: Substrate Dissociation from, and C4 Targeting by, the Intermediate.
Biochemistry, 61, 2022
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3AHG
 | | H64A mutant of Phosphoketolase from Bifidobacterium Breve complexed with a tricyclic ring form of thiamine diphosphate | | Descriptor: | 1,2-ETHANEDIOL, 2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate, MAGNESIUM ION, ... | | Authors: | Suzuki, R, Katayama, T, Kim, B.-J, Wakagi, T, Shoun, H, Ashida, H, Yamamoto, K, Fushinobu, S. | | Deposit date: | 2010-04-22 | | Release date: | 2010-08-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structures of phosphoketolase: thiamine diphosphate-dependent dehydration mechanism
J.Biol.Chem., 285, 2010
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3AGH
 | | X-ray analysis of lysozyme in the presence of 200 mM Arg | | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | | Authors: | Ito, L, Shiraki, K, Hasegawa, K, Baba, S, Kumasaka, T. | | Deposit date: | 2010-03-31 | | Release date: | 2011-03-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | High-resolution X-ray analysis reveals binding of arginine to aromatic residues of lysozyme surface: implication of suppression of protein aggregation by arginine
Protein Eng.Des.Sel., 24, 2011
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7TIZ
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-63 | | Descriptor: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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3A8Z
 | | Crystal structure of hen egg white lysozyme | | Descriptor: | CHLORIDE ION, GLYCEROL, Lysozyme C, ... | | Authors: | Abe, S, Koshiyama, T, Ohki, T, Hikage, T, Watanabe, Y, Ueno, T. | | Deposit date: | 2009-10-15 | | Release date: | 2010-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Elucidation of Metal-Ion Accumulation Induced by Hydrogen Bonds on Protein Surfaces by Using Porous Lysozyme Crystals Containing Rh(III) Ions as the Model Surfaces
Chemistry, 16, 2010
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7TGR
 | | Structure of SARS-CoV-2 main protease in complex with GC376 | | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 1,2-ETHANEDIOL, ... | | Authors: | Esler, M.A, Shi, K, Aihara, H, Harris, R.S. | | Deposit date: | 2022-01-09 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Gain-of-Signal Assays for Probing Inhibition of SARS-CoV-2 M pro /3CL pro in Living Cells.
Mbio, 13, 2022
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2ZYL
 | | Crystal structure of 3-ketosteroid-9-alpha-hydroxylase (KshA) from M. tuberculosis | | Descriptor: | FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, POSSIBLE OXIDOREDUCTASE, ... | | Authors: | D'Angelo, I, Capyk, J, Strynadka, N, Eltis, L. | | Deposit date: | 2009-01-27 | | Release date: | 2009-03-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Characterization of 3-ketosteroid 9{alpha}-hydroxylase, a Rieske oxygenase in the cholesterol degradation pathway of Mycobacterium tuberculosis
J.Biol.Chem., 284, 2009
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3AKS
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3AGI
 | | High resolution X-ray analysis of Arg-lysozyme complex in the presence of 500 mM Arg | | Descriptor: | ACETATE ION, ARGININE, CHLORIDE ION, ... | | Authors: | Ito, L, Shiraki, K, Hasegawa, K, Baba, S, Kumasaka, T. | | Deposit date: | 2010-03-31 | | Release date: | 2011-03-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | High-resolution X-ray analysis reveals binding of arginine to aromatic residues of lysozyme surface: implication of suppression of protein aggregation by arginine
Protein Eng.Des.Sel., 24, 2011
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3AHE
 | | Phosphoketolase from Bifidobacterium Breve complexed with dihydroxyethyl thiamine diphosphate | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DIHYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Suzuki, R, Katayama, T, Kim, B.-J, Wakagi, T, Shoun, H, Ashida, H, Yamamoto, K, Fushinobu, S. | | Deposit date: | 2010-04-22 | | Release date: | 2010-08-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of phosphoketolase: thiamine diphosphate-dependent dehydration mechanism
J.Biol.Chem., 285, 2010
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1GOH
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6LDW
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