2ZA2
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6B31
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![BU of 6b31 by Molmil](/molmil-images/mine/6b31) | Structure of RORgt in complex with a novel inverse agonist 2 | Descriptor: | (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide, Nuclear receptor ROR-gamma | Authors: | Skene, R.J, Hoffman, I. | Deposit date: | 2017-09-20 | Release date: | 2018-08-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.18 Å) | Cite: | Identification of novel quinazolinedione derivatives as ROR gamma t inverse agonist. Bioorg. Med. Chem., 26, 2018
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6B33
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![BU of 6b33 by Molmil](/molmil-images/mine/6b33) | Structure of RORgt in complex with a novel inverse agonist 3 | Descriptor: | (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide, Nuclear receptor ROR-gamma | Authors: | Skene, R.J, Hoffman, I, Snell, G. | Deposit date: | 2017-09-20 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Design and Synthesis of Conformationally Constrained ROR gamma t Inverse Agonists. Chemmedchem, 2019
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3N0H
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![BU of 3n0h by Molmil](/molmil-images/mine/3n0h) | hDHFR double mutant Q35S/N64F Trimethoprim Binary Complex | Descriptor: | Dihydrofolate reductase, SULFATE ION, TRIMETHOPRIM | Authors: | Cody, V. | Deposit date: | 2010-05-14 | Release date: | 2011-09-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Crystallographic analysis reveals a novel second binding site for trimethoprim in active site double mutants of human dihydrofolate reductase. J.Struct.Biol., 176, 2011
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3NXT
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![BU of 3nxt by Molmil](/molmil-images/mine/3nxt) | Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E-and Z-isomers of a Series of 5-substituted 2,4-diaminofuro[2m,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | Descriptor: | 5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Cody, V. | Deposit date: | 2010-07-14 | Release date: | 2010-12-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase. Acta Crystallogr.,Sect.D, 66, 2010
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3NXR
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![BU of 3nxr by Molmil](/molmil-images/mine/3nxr) | Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | Descriptor: | 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Cody, V. | Deposit date: | 2010-07-14 | Release date: | 2010-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase. Acta Crystallogr.,Sect.D, 66, 2010
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3NXX
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![BU of 3nxx by Molmil](/molmil-images/mine/3nxx) | Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro-2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | Descriptor: | 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cody, V. | Deposit date: | 2010-07-14 | Release date: | 2010-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase. Acta Crystallogr.,Sect.D, 66, 2010
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3NXO
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![BU of 3nxo by Molmil](/molmil-images/mine/3nxo) | Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | Descriptor: | 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Cody, V. | Deposit date: | 2010-07-14 | Release date: | 2010-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase. Acta Crystallogr.,Sect.D, 66, 2010
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3NXV
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![BU of 3nxv by Molmil](/molmil-images/mine/3nxv) | Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | Descriptor: | 5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Cody, V. | Deposit date: | 2010-07-14 | Release date: | 2010-12-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase. Acta Crystallogr.,Sect.D, 66, 2010
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3NXY
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![BU of 3nxy by Molmil](/molmil-images/mine/3nxy) | Preferential Selection of Isomer Binding from Chiral Mixtures: Alernate Binding Modes Observed fro the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | Descriptor: | 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Cody, V. | Deposit date: | 2010-07-14 | Release date: | 2010-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase. Acta Crystallogr.,Sect.D, 66, 2010
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4GY2
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![BU of 4gy2 by Molmil](/molmil-images/mine/4gy2) | Crystal structure of apo-Ia-actin complex | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | Deposit date: | 2012-09-05 | Release date: | 2013-02-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex Proc.Natl.Acad.Sci.USA, 110, 2013
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4H0V
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![BU of 4h0v by Molmil](/molmil-images/mine/4h0v) | Crystal structure of NAD+-Ia(E378S)-actin complex | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | Authors: | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | Deposit date: | 2012-09-10 | Release date: | 2013-02-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex Proc.Natl.Acad.Sci.USA, 110, 2013
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4H0X
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![BU of 4h0x by Molmil](/molmil-images/mine/4h0x) | Crystal structure of NAD+-Ia(E380A)-actin complex | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | Authors: | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | Deposit date: | 2012-09-10 | Release date: | 2013-02-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex Proc.Natl.Acad.Sci.USA, 110, 2013
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4H0T
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![BU of 4h0t by Molmil](/molmil-images/mine/4h0t) | Crystal structure of Ia-ADPR-actin complex | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | Authors: | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | Deposit date: | 2012-09-10 | Release date: | 2013-02-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex Proc.Natl.Acad.Sci.USA, 110, 2013
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4H0Y
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![BU of 4h0y by Molmil](/molmil-images/mine/4h0y) | Crystal structure of NAD+-Ia(E380S)-actin complex | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | Authors: | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | Deposit date: | 2012-09-10 | Release date: | 2013-02-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex Proc.Natl.Acad.Sci.USA, 110, 2013
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4H03
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![BU of 4h03 by Molmil](/molmil-images/mine/4h03) | Crystal structure of NAD+-Ia-actin complex | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | Authors: | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | Deposit date: | 2012-09-07 | Release date: | 2013-02-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex Proc.Natl.Acad.Sci.USA, 110, 2013
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1H21
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![BU of 1h21 by Molmil](/molmil-images/mine/1h21) | A novel iron centre in the split-Soret cytochrome c from Desulfovibrio desulfuricans ATCC 27774 | Descriptor: | HEME C, SPLIT-SORET CYTOCHROME C | Authors: | Abreu, I.A, Lourenco, A.I, Xavier, A.V, Legall, J, Coelho, A.V, Matias, P.M, Pinto, D.M, Carrondo, M.A, Teixeira, M, Saraiva, L.M. | Deposit date: | 2002-07-30 | Release date: | 2003-02-20 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A Novel Iron Centre in the Split-Soret Cytochrome C from Desulfovibrio Desulfuricans Atcc 27774 J.Biol.Inorg.Chem., 8, 2003
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1UPD
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![BU of 1upd by Molmil](/molmil-images/mine/1upd) | Oxidized STRUCTURE OF CYTOCHROME C3 FROM DESULFOVIBRIO DESULFURICANS ATCC 27774 AT PH 7.6 | Descriptor: | CYTOCHROME C3, HEME C | Authors: | Bento, I, Matias, P.M, Baptista, A.M, Da Costa, P.N, Van Dongen, W.M.A.M, Saraiva, L.M, Schneider, T.R, Soares, C.M, Carrondo, M.A. | Deposit date: | 2003-09-29 | Release date: | 2004-09-30 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Molecular Basis for Redox-Bohr and Cooperative Effects in Cytochrome C3 from Desulfovibrio Desulfuricans Atcc 27774: Crystallographic and Modeling Studies of Oxidized and Reduced High-Resolution Structures at Ph 7.6 Proteins, 54, 2004
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1UP9
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![BU of 1up9 by Molmil](/molmil-images/mine/1up9) | REDUCED STRUCTURE OF CYTOCHROME C3 FROM DESULFOVIBRIO DESULFURICANS ATCC 27774 AT PH 7.6 | Descriptor: | CYTOCHROME C3, HEME C, SULFATE ION | Authors: | Bento, I, Matias, P.M, Baptista, A.M, Da Costa, P.N, Van Dongen, W.M.A.M, Saraiva, L.M, Schneider, T.R, Soares, C.M, Carrondo, M.A. | Deposit date: | 2003-09-29 | Release date: | 2004-09-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Molecular Basis for Redox-Bohr and Cooperative Effects in Cytochrome C3 from Desulfovibrio Desulfuricans Atcc 27774: Crystallographic and Modeling Studies of Oxidized and Reduced High-Resolution Structures at Ph 7.6 Proteins, 54, 2004
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1GM4
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![BU of 1gm4 by Molmil](/molmil-images/mine/1gm4) | OXIDISED STRUCTURE OF CYTOCHROME C3 FROM DESULFOVIBRIO DESULFURICANS ATCC 27774 at pH 7.6 | Descriptor: | CYTOCHROME C3, HEME C, SULFATE ION | Authors: | Bento, I, Louro, R, Matias, P.M, Catarino, T, Baptista, A.M, Soares, C.M, Carrondo, M.A, Turner, D.L, Xavier, A.V. | Deposit date: | 2001-09-10 | Release date: | 2002-09-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Conformational Component in the Coupled Transfer of Multiple Electrons and Protons in a Monomeric Tetraheme Cytochrome. J.Biol.Chem., 276, 2001
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1GMB
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![BU of 1gmb by Molmil](/molmil-images/mine/1gmb) | Reduced structure of CYTOCHROME C3 FROM DESULFOVIBRIO DESULFURICANS ATCC 27774 at pH 7.6 | Descriptor: | CYTOCHROME C3, HEME C, SULFATE ION | Authors: | Bento, I, Louro, R, Matias, P.M, Catarino, T, Baptista, A.M, Soares, C.M, Carrondo, M.A, Turner, D.L, Xavier, A.V. | Deposit date: | 2001-09-12 | Release date: | 2002-09-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Conformational Component in the Coupled Transfer of Multiple Electrons and Protons in a Monomeric Tetraheme Cytochrome J.Biol.Chem., 276, 2001
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3NU0
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![BU of 3nu0 by Molmil](/molmil-images/mine/3nu0) | Design, Synthesis, Biological Evaluation and X-ray Crystal Structure of Novel Classical 6,5,6-TricyclicBenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors | Descriptor: | (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid, Dihydrofolate reducatase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Cody, V. | Deposit date: | 2010-07-06 | Release date: | 2011-05-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors. Bioorg.Med.Chem., 19, 2011
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3NTZ
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![BU of 3ntz by Molmil](/molmil-images/mine/3ntz) | Design, Synthesis, Biological Evaluation and X-ray Crystal Structures of Novel Classical 6,5,6-tricyclicbenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors | Descriptor: | Dihydrofolate reductase, N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Cody, V. | Deposit date: | 2010-07-06 | Release date: | 2011-05-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors. Bioorg.Med.Chem., 19, 2011
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2BPN
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![BU of 2bpn by Molmil](/molmil-images/mine/2bpn) | SOLUTION STRUCTURE OF DESULFOVIBRIO VULGARIS (HILDENBOROUGH) FERRICYTOCHROME C3, NMR, 20 STRUCTURES | Descriptor: | CYTOCHROME C3, HEME C | Authors: | Messias, A.C, Aguiar, A.P, Brennan, L, Xavier, A.V, Turner, D.L. | Deposit date: | 2005-04-21 | Release date: | 2006-03-15 | Last modified: | 2011-07-13 | Method: | SOLUTION NMR | Cite: | Solution Structures of Tetrahaem Ferricytochrome C(3) from Desulfovibrio Vulgaris (Hildenborough) and its K45Q Mutant: The Molecular Basis of Cooperativity. Biochim.Biophys.Acta, 1757, 2006
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2WY6
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![BU of 2wy6 by Molmil](/molmil-images/mine/2wy6) | Clostridium perfringens alpha-toxin strain NCTC8237 mutant T74I | Descriptor: | CADMIUM ION, CALCIUM ION, GLYCEROL, ... | Authors: | Vachieri, S.G, Naylor, C.E, Basak, A.K. | Deposit date: | 2009-11-12 | Release date: | 2009-11-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Comparison of a Nontoxic Variant of Clostridium Perfringens [Alpha]-Toxin with the Toxic Wild-Type Strain Acta Crystallogr.,Sect.D, 66, 2011
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