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3ZJU
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BU of 3zju by Molmil
Ternary complex of E .coli leucyl-tRNA synthetase, tRNA(Leu) and the benzoxaborole AN3016 in the editing conformation
Descriptor: LEUCYL-TRNA SYNTHETASE, MAGNESIUM ION, TRNALEU5 UAA ISOACCEPTOR
Authors:Cusack, S, Palencia, A, Crepin, T, Hernandez, V, Akama, T, Baker, S.J, Bu, W, Feng, L, Freund, Y.R, Liu, L, Meewan, M, Mohan, M, Mao, W, Rock, F.L, Sexton, H, Sheoran, A, Zhang, Y, Zhang, Y, Zhou, Y, Nieman, J.A, Anugula, M.R, Keramane, E.M, Savariraj, K, Reddy, D.S, Sharma, R, Subedi, R, Singh, R, OLeary, A, Simon, N.L, DeMarsh, P.L, Mushtaq, S, Warner, M, Livermore, D.M, Alley, M.R.K, Plattner, J.J.
Deposit date:2013-01-18
Release date:2013-04-17
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Novel Class of Boron-Based Antibacterials with Activity Against Gram-Negative Bacteria.
Antimicrob.Agents Chemother., 57, 2013
3ZJV
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BU of 3zjv by Molmil
Ternary complex of E .coli leucyl-tRNA synthetase, tRNA(Leu) and the benzoxaborole AN3213 in the editing conformation
Descriptor: LEUCINE--TRNA LIGASE, TRNALEU5 UAA ISOACCEPTOR
Authors:Cusack, S, Palencia, A, Crepin, T, Hernandez, V, Akama, T, Baker, S.J, Bu, W, Feng, L, Freund, Y.R, Liu, L, Meewan, M, Mohan, M, Mao, W, Rock, F.L, Sexton, H, Sheoran, A, Zhang, Y, Zhang, Y, Zhou, Y, Nieman, J.A, Anugula, M.R, Keramane, E.M, Savariraj, K, Reddy, D.S, Sharma, R, Subedi, R, Singh, R, OLeary, A, Simon, N.L, DeMarsh, P.L, Mushtaq, S, Warner, M, Livermore, D.M, Alley, M.R.K, Plattner, J.J.
Deposit date:2013-01-18
Release date:2013-04-17
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Discovery of a Novel Class of Boron-Based Antibacterials with Activity Against Gram-Negative Bacteria.
Antimicrob.Agents Chemother., 57, 2013
3ZJT
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BU of 3zjt by Molmil
Ternary complex of E.coli leucyl-tRNA synthetase, tRNA(Leu)574 and the benzoxaborole AN3017 in the editing conformation
Descriptor: LEUCYL-TRNA SYNTHETASE, MAGNESIUM ION, TRNALEU5 UAA ISOACCEPTOR
Authors:Cusack, S, Palencia, A, Crepin, T, Hernandez, V, Akama, T, Baker, S.J, Bu, W, Feng, L, Freund, Y.R, Liu, L, Meewan, M, Mohan, M, Mao, W, Rock, F.L, Sexton, H, Sheoran, A, Zhang, Y, Zhang, Y, Zhou, Y, Nieman, J.A, Anugula, M.R, Keramane, E.M, Savariraj, K, Reddy, D.S, Sharma, R, Subedi, R, Singh, R, OLeary, A, Simon, N.L, DeMarsh, P.L, Mushtaq, S, Warner, M, Livermore, D.M, Alley, M.R.K, Plattner, J.J.
Deposit date:2013-01-18
Release date:2013-04-17
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of a Novel Class of Boron-Based Antibacterials with Activity Against Gram-Negative Bacteria.
Antimicrob.Agents Chemother., 57, 2013
2WFD
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BU of 2wfd by Molmil
Structure of the human cytosolic leucyl-tRNA synthetase editing domain
Descriptor: LEUCYL-TRNA SYNTHETASE, CYTOPLASMIC
Authors:Seiradake, E, Mao, W, Hernandez, V, Baker, S.J, Plattner, J.J, Alley, M.R.K, Cusack, S.
Deposit date:2009-04-03
Release date:2009-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
J.Mol.Biol., 390, 2009
2WFE
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BU of 2wfe by Molmil
Structure of the Candida albicans cytosolic leucyl-tRNA synthetase editing domain
Descriptor: CYTOSOLIC LEUCYL-TRNA SYNTHETASE
Authors:Seiradake, E, Mao, W, Hernandez, V, Baker, S.J, Plattner, J.J, Alley, M.R.K, Cusack, S.
Deposit date:2009-04-04
Release date:2009-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
J.Mol.Biol., 390, 2009
2WFG
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BU of 2wfg by Molmil
Structure of the Candida albicans cytosolic leucyl-tRNA synthetase editing domain bound to a benzoxaborole-AMP adduct
Descriptor: CYTOSOLIC LEUCYL-TRNA SYNTHETASE, [(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3'-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OCTANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRIENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE
Authors:Seiradake, E, Mao, W, Hernandez, V, Baker, S.J, Plattner, J.J, Alley, M.R.K, Cusack, S.
Deposit date:2009-04-05
Release date:2009-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
J.Mol.Biol., 390, 2009
2XCN
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BU of 2xcn by Molmil
Crystal structure of HCV NS3 protease with a boronate inhibitor
Descriptor: MAGNESIUM ION, N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE, NS3 PROTEASE, ...
Authors:Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E.
Deposit date:2010-04-23
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.02 Å)
Cite:Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Bioorg.Med.Chem.Lett., 20, 2010
2XCF
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BU of 2xcf by Molmil
Crystal structure of HCV NS3 protease with a boronate inhibitor
Descriptor: CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, MAGNESIUM ION, NS3 PROTEASE, ...
Authors:Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E.
Deposit date:2010-04-22
Release date:2010-06-02
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Bioorg.Med.Chem.Lett., 20, 2010
2XNI
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BU of 2xni by Molmil
Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates
Descriptor: (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-), MAGNESIUM ION, NS3 PROTEASE, ...
Authors:Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Zhou, Y, Li, Q, Plattner, J.J, Baker, S.J, Zhang, S, Kazmierski, W.M, Wright, L.L, Smith, G.K, Grimes, R.M, Crosby, R.M, Creech, K.L, Carballo, L.H, Slater, M.J, Jarvest, R.L, Thommes, P, Hubbard, J.A, Convery, M.A, Nassau, P.M, McDowell, W, Skarzynski, T.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, Pennicott, L.E, Zou, W, Wright, J.
Deposit date:2010-08-02
Release date:2011-08-17
Last modified:2012-09-26
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Novel Macrocyclic Hcv Ns3 Protease Inhibitors Derived from Alpha-Amino Cyclic Boronates.
Bioorg.Med.Chem.Lett., 20, 2010
3DBS
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BU of 3dbs by Molmil
Structure of PI3K gamma in complex with GDC0941
Descriptor: 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Wiesmann, C, Ultsch, M.
Deposit date:2008-06-02
Release date:2008-06-17
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The identification of 2-(1H-indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (GDC-0941) as a potent, selective, orally bioavailable inhibitor of class I PI3 kinase for the treatment of cancer
J.Med.Chem., 51, 2008
5J18
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BU of 5j18 by Molmil
Solution structure of Ras Binding Domain (RBD) of B-Raf complexed with Rigosertib (Complex I)
Descriptor: N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine, Serine/threonine-protein kinase B-raf
Authors:Dutta, K, Vasquez-Del Carpio, R, Aggarwal, A.K, Reddy, E.P.
Deposit date:2016-03-29
Release date:2016-05-04
Method:SOLUTION NMR
Cite:A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling.
Cell, 165, 2016
7L1X
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BU of 7l1x by Molmil
Structure of human CK2 alpha kinase (catalytic subunit) with the inhibitor 108600.
Descriptor: (2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one, Casein kinase II subunit alpha, GLYCEROL, ...
Authors:Rechkoblit, O, Aggarwal, A.K.
Deposit date:2020-12-15
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Simultaneous CK2/TNIK/DYRK1 inhibition by 108600 suppresses triple negative breast cancer stem cells and chemotherapy-resistant disease.
Nat Commun, 12, 2021
5J2R
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BU of 5j2r by Molmil
Solution structure of Ras Binding Domain (RBD) of B-Raf
Descriptor: N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine, Serine/threonine-protein kinase B-raf
Authors:Dutta, K, Vasquez-Del Carpio, R, Aggarwal, A.K, Reddy, E.P.
Deposit date:2016-03-29
Release date:2016-05-04
Method:SOLUTION NMR
Cite:A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling.
Cell, 165, 2016
5J17
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BU of 5j17 by Molmil
Solution structure of Ras Binding Domain (RBD) of B-Raf
Descriptor: Serine/threonine-protein kinase B-raf
Authors:Dutta, K, Vasquez-Del Carpio, R, Aggarwal, A.K, Reddy, E.P.
Deposit date:2016-03-29
Release date:2016-10-05
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling.
Cell, 165, 2016

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