3HUQ
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![BU of 3huq by Molmil](/molmil-images/mine/3huq) | Thieno[3,2-b]thiophene in complex with T4 lysozyme L99A/M102Q | Descriptor: | BETA-MERCAPTOETHANOL, Lysozyme, PHOSPHATE ION, ... | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-15 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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6ZQZ
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![BU of 6zqz by Molmil](/molmil-images/mine/6zqz) | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | Descriptor: | 5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Tresadern, G, Leonard, P.M. | Deposit date: | 2020-07-10 | Release date: | 2020-11-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration. J.Med.Chem., 63, 2020
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6ZND
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![BU of 6znd by Molmil](/molmil-images/mine/6znd) | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | Descriptor: | MAGNESIUM ION, ZINC ION, [(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone, ... | Authors: | Tresadern, G, Leonard, P.M. | Deposit date: | 2020-07-06 | Release date: | 2020-07-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration. J.Med.Chem., 63, 2020
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6GHU
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![BU of 6ghu by Molmil](/molmil-images/mine/6ghu) | |
8IX0
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![BU of 8ix0 by Molmil](/molmil-images/mine/8ix0) | Cryo-EM structure of unprotonated LHCII nanodisc at high pH value | 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: | Ruan, M.X, Ding, W. | Deposit date: | 2023-03-31 | Release date: | 2023-09-06 | Last modified: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (2.64 Å) | Cite: | Cryo-EM structures of LHCII in photo-active and photo-protecting states reveal allosteric regulation of light harvesting and excess energy dissipation. Nat.Plants, 9, 2023
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8IX2
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![BU of 8ix2 by Molmil](/molmil-images/mine/8ix2) | Cryo-EM structure of unprotonated LHCII nanodisc at low pH value | 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: | Ruan, M.X, Ding, W. | Deposit date: | 2023-03-31 | Release date: | 2023-09-06 | Last modified: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Cryo-EM structures of LHCII in photo-active and photo-protecting states reveal allosteric regulation of light harvesting and excess energy dissipation. Nat.Plants, 9, 2023
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8IX1
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![BU of 8ix1 by Molmil](/molmil-images/mine/8ix1) | Cryo-EM structure of protonated LHCII nanodisc at low pH value | 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: | Ruan, M.X, Ding, W. | Deposit date: | 2023-03-31 | Release date: | 2023-09-06 | Last modified: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (2.63 Å) | Cite: | Cryo-EM structures of LHCII in photo-active and photo-protecting states reveal allosteric regulation of light harvesting and excess energy dissipation. Nat.Plants, 9, 2023
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3HT8
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![BU of 3ht8 by Molmil](/molmil-images/mine/3ht8) | 5-chloro-2-methylphenol in complex with T4 lysozyme L99A/M102Q | Descriptor: | 5-chloro-2-methylphenol, Lysozyme, PHOSPHATE ION | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-11 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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3HUA
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![BU of 3hua by Molmil](/molmil-images/mine/3hua) | 4,5,6,7-tetrahydroindole in complex with T4 lysozyme L99A/M102Q | Descriptor: | 4,5,6,7-tetrahydro-1H-indole, BETA-MERCAPTOETHANOL, Lysozyme, ... | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-13 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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3HT7
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![BU of 3ht7 by Molmil](/molmil-images/mine/3ht7) | 2-ethylphenol in complex with T4 lysozyme L99A/M102Q | Descriptor: | 2-ethylphenol, BETA-MERCAPTOETHANOL, Lysozyme, ... | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-11 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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3HU9
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![BU of 3hu9 by Molmil](/molmil-images/mine/3hu9) | Nitrosobenzene in complex with T4 lysozyme L99A/M102Q | Descriptor: | Lysozyme, NITROSOBENZENE, PHOSPHATE ION | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-13 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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3HT6
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![BU of 3ht6 by Molmil](/molmil-images/mine/3ht6) | 2-methylphenol in complex with T4 lysozyme L99A/M102Q | Descriptor: | Lysozyme, PHOSPHATE ION, o-cresol | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-11 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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3HUK
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![BU of 3huk by Molmil](/molmil-images/mine/3huk) | Benzylacetate in complex with T4 lysozyme L99A/M102Q | Descriptor: | BETA-MERCAPTOETHANOL, Lysozyme, PHOSPHATE ION, ... | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | Deposit date: | 2009-06-14 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site. J.Mol.Biol., 394, 2009
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5JFC
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![BU of 5jfc by Molmil](/molmil-images/mine/5jfc) | NADH-dependent Ferredoxin:NADP Oxidoreductase (NfnI) from Pyrococcus furiosus | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, IRON/SULFUR CLUSTER, ... | Authors: | Zadvornyy, O.A, Schut, G.J, Nguyen, D.M, Artz, J.H, Tokmina-Lukaszewska, M, Lipscomb, G, King, P.W, Adams, M.W, Peters, J.W. | Deposit date: | 2016-04-19 | Release date: | 2017-04-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.598 Å) | Cite: | Mechanistic insights into energy conservation by flavin-based electron bifurcation. Nat. Chem. Biol., 13, 2017
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5JCA
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![BU of 5jca by Molmil](/molmil-images/mine/5jca) | NADP(H) bound NADH-dependent Ferredoxin:NADP Oxidoreductase (NfnI) from Pyrococcus furiosus | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Zadvornyy, O.A, Schut, G.J, Nguyen, D.M, Artz, J.H, Tokmina-Lukaszewska, M, Lipscomb, G, Adams, M.W, Peters, J.W. | Deposit date: | 2016-04-14 | Release date: | 2017-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Mechanistic insights into energy conservation by flavin-based electron bifurcation. Nat. Chem. Biol., 13, 2017
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7O0W
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![BU of 7o0w by Molmil](/molmil-images/mine/7o0w) | Cryo-EM structure of the RC-dLH complex (model_1b) from Gemmatimonas phototrophica at 2.47 A | Descriptor: | (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate, (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, ... | Authors: | Qian, P, Koblizek, M. | Deposit date: | 2021-03-27 | Release date: | 2022-03-02 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (2.47 Å) | Cite: | 2.4- angstrom structure of the double-ring Gemmatimonas phototrophica photosystem. Sci Adv, 8, 2022
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7O0X
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![BU of 7o0x by Molmil](/molmil-images/mine/7o0x) | Cryo-EM structure (model_2b) of the RC-dLH complex from Gemmatimonas phototrophica at 2.44 A | Descriptor: | (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate, (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, ... | Authors: | Qian, P, Koblizek, M. | Deposit date: | 2021-03-28 | Release date: | 2022-03-02 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (2.44 Å) | Cite: | 2.4- angstrom structure of the double-ring Gemmatimonas phototrophica photosystem. Sci Adv, 8, 2022
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7O0U
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![BU of 7o0u by Molmil](/molmil-images/mine/7o0u) | Cryo-EM structure (model_1a) of the RC-dLH complex from Gemmatimonas phototrophica at 2.4 A | Descriptor: | (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate, (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, ... | Authors: | Qian, P, Koblizek, M. | Deposit date: | 2021-03-27 | Release date: | 2022-03-02 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (2.35 Å) | Cite: | 2.4- angstrom structure of the double-ring Gemmatimonas phototrophica photosystem. Sci Adv, 8, 2022
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7O0V
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![BU of 7o0v by Molmil](/molmil-images/mine/7o0v) | Cryo-EM structure (model_2a) of the RC-dLH complex from Gemmatimonas phototrophica at 2.5 A | Descriptor: | (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate, (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate, ... | Authors: | Qian, P, Koblizek, M. | Deposit date: | 2021-03-27 | Release date: | 2022-03-02 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | 2.4- angstrom structure of the double-ring Gemmatimonas phototrophica photosystem. Sci Adv, 8, 2022
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2ZFU
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![BU of 2zfu by Molmil](/molmil-images/mine/2zfu) | Structure of the methyltransferase-like domain of nucleomethylin | Descriptor: | Cerebral protein 1, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Minami, H, Hashimoto, H, Murayama, A, Yanagisawa, J, Sato, M, Shimizu, T. | Deposit date: | 2008-01-14 | Release date: | 2008-12-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Epigenetic control of rDNA loci in response to intracellular energy status Cell(Cambridge,Mass.), 133, 2008
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4V6Y
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![BU of 4v6y by Molmil](/molmil-images/mine/4v6y) | E. coli 70S-fMetVal-tRNAVal-tRNAfMet complex in classic pre-translocation state (pre1a) | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Blau, C, Bock, L.V, Schroder, G.F, Davydov, I, Fischer, N, Stark, H, Rodnina, M.V, Vaiana, A.C, Grubmuller, H. | Deposit date: | 2013-10-14 | Release date: | 2014-07-09 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (12 Å) | Cite: | Energy barriers and driving forces in tRNA translocation through the ribosome. Nat.Struct.Mol.Biol., 20, 2013
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7JP2
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![BU of 7jp2 by Molmil](/molmil-images/mine/7jp2) | Crystal structure of TP0037 from Treponema pallidum, a D-lactate dehydrogenase | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, D-lactate dehydrogenase | Authors: | Brautigam, C.A, Deka, R.K, Norgard, M.V. | Deposit date: | 2020-08-07 | Release date: | 2020-09-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Biophysical and Biochemical Characterization of TP0037, a d-Lactate Dehydrogenase, Supports an Acetogenic Energy Conservation Pathway in Treponema pallidum. Mbio, 11, 2020
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2RIK
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![BU of 2rik by Molmil](/molmil-images/mine/2rik) | I-band fragment I67-I69 from titin | Descriptor: | Titin | Authors: | Marino, M, von Castelmur, E, Labeit, D, Labeit, S, Mayans, O. | Deposit date: | 2007-10-11 | Release date: | 2008-01-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A regular pattern of Ig super-motifs defines segmental flexibility as the elastic mechanism of the titin chain Proc.Natl.Acad.Sci.Usa, 105, 2008
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3COG
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![BU of 3cog by Molmil](/molmil-images/mine/3cog) | Crystal structure of human cystathionase (Cystathionine gamma lyase) in complex with DL-propargylglycine | Descriptor: | (2S)-2-aminopent-4-enoic acid, Cystathionine gamma-lyase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Collins, R, Karlberg, T, Lehtio, L, Arrowsmith, C.H, Berglund, H, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Olesen, K, Persson, C, Schuler, H, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Sagermark, J, Busam, R.D, Welin, M, Weigelt, J, Wikstrom, M, Structural Genomics Consortium (SGC) | Deposit date: | 2008-03-28 | Release date: | 2008-05-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for the inhibition mechanism of human cystathionine gamma-lyase, an enzyme responsible for the production of H(2)S. J.Biol.Chem., 284, 2009
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2RM4
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![BU of 2rm4 by Molmil](/molmil-images/mine/2rm4) | |