6IL3
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![BU of 6il3 by Molmil](/molmil-images/mine/6il3) | Crystal structure of the FLT3 kinase bound to a small molecule inhibitor | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, 7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine, CHLORIDE ION, ... | Authors: | Thomas, C.J. | Deposit date: | 2018-10-16 | Release date: | 2018-12-12 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of the FLT3 kinase bound to a small molecule inhibitor To Be Published
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1SVS
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![BU of 1svs by Molmil](/molmil-images/mine/1svs) | Structure of the K180P mutant of Gi alpha subunit bound to GppNHp. | Descriptor: | Guanine nucleotide-binding protein G(i), alpha-1 subunit, MAGNESIUM ION, ... | Authors: | Thomas, C.J, Du, X, Li, P, Wang, Y, Ross, E.M, Sprang, S.R. | Deposit date: | 2004-03-29 | Release date: | 2004-06-01 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Uncoupling conformational change from GTP hydrolysis in a heterotrimeric G protein {alpha}-subunit. Proc.Natl.Acad.Sci.USA, 101, 2004
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1SVK
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![BU of 1svk by Molmil](/molmil-images/mine/1svk) | Structure of the K180P mutant of Gi alpha subunit bound to AlF4 and GDP | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(i), alpha-1 subunit, ... | Authors: | Thomas, C.J, Du, X, Li, P, Wang, Y, Ross, E.M, Sprang, S.R. | Deposit date: | 2004-03-29 | Release date: | 2004-06-01 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Uncoupling conformational change from GTP hydrolysis in a heterotrimeric G protein {alpha}-subunit. Proc.Natl.Acad.Sci.USA, 101, 2004
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6S7U
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![BU of 6s7u by Molmil](/molmil-images/mine/6s7u) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(1H-indol-3-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-06 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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1V6O
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![BU of 1v6o by Molmil](/molmil-images/mine/1v6o) | Peanut lectin complexed with 10mer peptide (PVRIWSSATG) | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | Deposit date: | 2003-12-02 | Release date: | 2004-02-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure. Acta Crystallogr.,Sect.D, 60, 2004
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1V6J
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![BU of 1v6j by Molmil](/molmil-images/mine/1v6j) | peanut lectin-lactose complex crystallized in orthorhombic form at acidic pH | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | Deposit date: | 2003-12-01 | Release date: | 2004-02-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure. Acta Crystallogr.,Sect.D, 60, 2004
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1V6K
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![BU of 1v6k by Molmil](/molmil-images/mine/1v6k) | Peanut lectin-lactose complex in the presence of peptide(IWSSAGNVA) | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | Deposit date: | 2003-12-01 | Release date: | 2004-02-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure. Acta Crystallogr.,Sect.D, 60, 2004
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1V6L
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![BU of 1v6l by Molmil](/molmil-images/mine/1v6l) | Peanut lectin-lactose complex in the presence of 9mer peptide (PVIWSSATG) | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | Deposit date: | 2003-12-01 | Release date: | 2004-02-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure. Acta Crystallogr.,Sect.D, 60, 2004
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1V6I
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![BU of 1v6i by Molmil](/molmil-images/mine/1v6i) | Peanut lectin-lactose complex in acidic pH | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | Deposit date: | 2003-12-01 | Release date: | 2004-02-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure. Acta Crystallogr.,Sect.D, 60, 2004
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1V6N
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![BU of 1v6n by Molmil](/molmil-images/mine/1v6n) | Peanut lectin with 9mer peptide (PVIWSSATG) | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | Deposit date: | 2003-12-02 | Release date: | 2004-02-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure. Acta Crystallogr.,Sect.D, 60, 2004
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1V6M
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![BU of 1v6m by Molmil](/molmil-images/mine/1v6m) | Peanut Lectin with 9mer peptide (IWSSAGNVA) | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | Deposit date: | 2003-12-02 | Release date: | 2004-02-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure. Acta Crystallogr.,Sect.D, 60, 2004
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5F91
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![BU of 5f91 by Molmil](/molmil-images/mine/5f91) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator (N-(5-(azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide) | Descriptor: | CHLORIDE ION, FORMIC ACID, Fumarate hydratase class II, ... | Authors: | Kasbekar, M, Fischer, G, Mott, B.T, Yasgar, A, Hyvonen, M, Boshoff, H.I, Abell, C, Barry, C.E, Thomas, C.J. | Deposit date: | 2015-12-09 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.998 Å) | Cite: | Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site. Proc.Natl.Acad.Sci.USA, 113, 2016
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5F92
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![BU of 5f92 by Molmil](/molmil-images/mine/5f92) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate | Descriptor: | CHLORIDE ION, FORMIC ACID, Fumarate hydratase class II, ... | Authors: | Kasbekar, M, Fischer, G, Mott, B.T, Yasgar, A, Hyvonen, M, Boshoff, H.I, Abell, C, Barry, C.E, Thomas, C.J. | Deposit date: | 2015-12-09 | Release date: | 2016-06-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.859 Å) | Cite: | Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site. Proc.Natl.Acad.Sci.USA, 113, 2016
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3IES
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![BU of 3ies by Molmil](/molmil-images/mine/3ies) | Firefly luciferase inhibitor complex | Descriptor: | 5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine, Luciferin 4-monooxygenase | Authors: | Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J. | Deposit date: | 2009-07-23 | Release date: | 2010-02-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124. Proc.Natl.Acad.Sci.USA, 107, 2010
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3IER
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![BU of 3ier by Molmil](/molmil-images/mine/3ier) | Firefly luciferase apo structure (P41 form) with PEG 400 bound | Descriptor: | Luciferin 4-monooxygenase, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J. | Deposit date: | 2009-07-23 | Release date: | 2010-02-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124. Proc.Natl.Acad.Sci.USA, 107, 2010
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3IEP
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![BU of 3iep by Molmil](/molmil-images/mine/3iep) | Firefly luciferase apo structure (P41 form) | Descriptor: | Luciferin 4-monooxygenase | Authors: | Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J. | Deposit date: | 2009-07-23 | Release date: | 2010-02-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124. Proc.Natl.Acad.Sci.USA, 107, 2010
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6S7Z
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![BU of 6s7z by Molmil](/molmil-images/mine/6s7z) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-07 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S43
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![BU of 6s43 by Molmil](/molmil-images/mine/6s43) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azocan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-06-26 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S7K
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![BU of 6s7k by Molmil](/molmil-images/mine/6s7k) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-methylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-05 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S7W
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![BU of 6s7w by Molmil](/molmil-images/mine/6s7w) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(quinolin-4-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-07 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S7S
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![BU of 6s7s by Molmil](/molmil-images/mine/6s7s) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-phenylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, ~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-05 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S88
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![BU of 6s88 by Molmil](/molmil-images/mine/6s88) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-((1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)sulfonyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-08 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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2R9X
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![BU of 2r9x by Molmil](/molmil-images/mine/2r9x) | AmpC beta-lactamase with bound Phthalamide inhibitor | Descriptor: | 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-09-13 | Release date: | 2008-04-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
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2R9W
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![BU of 2r9w by Molmil](/molmil-images/mine/2r9w) | AmpC beta-lactamase with bound Phthalamide inhibitor | Descriptor: | 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-09-13 | Release date: | 2008-04-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
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6MOM
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![BU of 6mom by Molmil](/molmil-images/mine/6mom) | Crystal structure of human Interleukin-1 receptor associated Kinase 4 (IRAK 4, CID 100300) in complex with compound NCC00371481 (BSI 107591) | Descriptor: | 1,2-ETHANEDIOL, 6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine, Interleukin-1 receptor-associated kinase 4 | Authors: | Abendroth, J, Mayclin, S.J, Lorimer, D.D, Starczynowski, D, Hoyt, S, Tawa, G, Thomas, C. | Deposit date: | 2018-10-04 | Release date: | 2019-10-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Overcoming adaptive therapy resistance in AML by targeting immune response pathways. Sci Transl Med, 11, 2019
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