3DI3
 
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7RS7
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 | | Descriptor: | (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide, Estrogen receptor | | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2021-08-11 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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2W1H
 | | Fragment-Based Discovery of the Pyrazol-4-yl urea (AT9283), a Multi- targeted Kinase Inhibitor with Potent Aurora Kinase Activity | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE | | Authors: | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | | Deposit date: | 2008-10-17 | | Release date: | 2009-01-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
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4YM9
 | | Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the novel inhibitor JM102 | | Descriptor: | 2-ethyl-2-(hydroxymethyl)-N-(6-methylpyridin-3-yl)butanamide, ACETATE ION, Chymotrypsin-like elastase family member 1, ... | | Authors: | Hofbauer, S, Brito, J.A, Mulchande, J, Nogly, P, Pessanha, M, Moreira, R, Archer, M. | | Deposit date: | 2015-03-06 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Clickable 4-Oxo-beta-lactam-Based Selective Probing for Human Neutrophil Elastase Related Proteomes.
ChemMedChem, 11, 2016
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4YO7
 | | Crystal Structure of an ABC transporter solute binding protein (IPR025997) from Bacillus halodurans C-125 (BH2323, TARGET EFI-511484) with bound myo-inositol | | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2015-03-11 | | Release date: | 2015-03-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of an ABC transporter solute binding protein (IPR025997) from Bacillus halodurans C-125 (BH2323, TARGET EFI-511484) with bound myo-inositol
To be published
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3FCP
 | | Crystal structure of Muconate lactonizing enzyme from Klebsiella pneumoniae | | Descriptor: | L-Ala-D/L-Glu epimerase, a muconate lactonizing enzyme, MAGNESIUM ION | | Authors: | Fedorov, A.A, Fedorov, E.V, Sauder, J.M, Burley, S.K, Gerlt, J.A, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-11-22 | | Release date: | 2008-12-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of Muconate lactonizing enzyme from Klebsiella pneumoniae
To be Published
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4YPW
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2VTA
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 1H-indazole, CELL DIVISION PROTEIN KINASE 2, GLYCEROL | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-13 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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4YQ1
 | | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds | | Descriptor: | N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclohexyl)-2,1-benzoxazole-4-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Elkins, P.A, Bonnette, W.G, Madauss, K.P, Stuckey, J.A. | | Deposit date: | 2015-03-13 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | To Be Published
To be published
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4YQ0
 | | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds | | Descriptor: | 4-amino-N-(4-chlorobenzyl)-1,2,5-oxadiazole-3-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Elkins, P.A, Bonnette, W.G, Stuckey, J.A. | | Deposit date: | 2015-03-13 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds
To be published
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4YQJ
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4YQR
 | | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds | | Descriptor: | (4-amino-1,2,5-oxadiazol-3-yl)(4-methylpiperazin-1-yl)methanone, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Elkins, P.A, Bonnette, W.G, Stuckey, J.A. | | Deposit date: | 2015-03-13 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds
To Be Published
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4YQI
 | | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds | | Descriptor: | (4-amino-1,2,5-oxadiazol-3-yl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Elkins, P.A, Bonnette, W.G, Madauss, K.P, Stuckey, J.A. | | Deposit date: | 2015-03-13 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds
To Be Published
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4YQS
 | | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds | | Descriptor: | (5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Elkins, P.A, Bonnette, W.G, Stuckey, J.A. | | Deposit date: | 2015-03-13 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds
To Be Published
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3FGU
 | | Catalytic complex of Human Glucokinase | | Descriptor: | Glucokinase, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Petit, P, Lagarde, A, Boutin, J.A, Ferry, G, Vuillard, L. | | Deposit date: | 2008-12-08 | | Release date: | 2009-12-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The active conformation of human glucokinase is not altered by allosteric activators
Acta Crystallogr.,Sect.D, 67, 2011
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7RMI
 | | SP6-11 biased agonist bound to active human neurokinin 1 receptor in complex with miniGs/q70 | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Harris, J.A, Faust, B, Gondin, A.B, Daemgen, M.A, Suomivuori, C.M, Veldhuis, N.A, Cheng, Y, Dror, R.O, Thal, D, Manglik, A. | | Deposit date: | 2021-07-27 | | Release date: | 2021-11-03 | | Last modified: | 2022-01-05 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Selective G protein signaling driven by substance P-neurokinin receptor dynamics.
Nat.Chem.Biol., 18, 2022
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7RMG
 | | Substance P bound to active human neurokinin 1 receptor in complex with miniGs/q70 | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Harris, J.A, Faust, B, Gondin, A.B, Daemgen, M.A, Suomivuori, C.M, Veldhuis, N.A, Cheng, Y, Dror, R.O, Thal, D, Manglik, A. | | Deposit date: | 2021-07-27 | | Release date: | 2021-11-03 | | Last modified: | 2022-01-05 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Selective G protein signaling driven by substance P-neurokinin receptor dynamics.
Nat.Chem.Biol., 18, 2022
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4YW4
 | | Streptococcus pneumoniae sialidase NanC | | Descriptor: | GLYCEROL, Neuraminidase C, PHOSPHATE ION | | Authors: | Owen, C.D, Lukacik, P, Potter, J.A, Walsh, M, Taylor, G.L. | | Deposit date: | 2015-03-20 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of a novel sialidase
To be published
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7RMH
 | | Substance P bound to active human neurokinin 1 receptor in complex with miniGs399 | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Harris, J.A, Faust, B, Gondin, A.B, Daemgen, M.A, Suomivuori, C.M, Veldhuis, N.A, Cheng, Y, Dror, R.O, Thal, D, Manglik, A. | | Deposit date: | 2021-07-27 | | Release date: | 2021-11-03 | | Last modified: | 2022-01-05 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Selective G protein signaling driven by substance P-neurokinin receptor dynamics.
Nat.Chem.Biol., 18, 2022
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2VTJ
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design | | Descriptor: | 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide, CELL DIVISION PROTEIN KINASE 2, GLYCEROL | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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4YDS
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2VXI
 | | The binding of heme and zinc in Escherichia coli Bacterioferritin | | Descriptor: | BACTERIOFERRITIN, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Willies, S.C, Isupov, M.N, Garman, E.F, Littlechild, J.A. | | Deposit date: | 2008-07-04 | | Release date: | 2008-11-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | The Binding of Haem and Zinc in the 1.9 A X-Ray Structure of Escherichia Coli Bacterioferritin.
J.Biol.Inorg.Chem., 14, 2009
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2W1F
 | | Structure determination of Aurora Kinase in complex with inhibitor | | Descriptor: | N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | | Deposit date: | 2008-10-17 | | Release date: | 2009-01-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
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2VTT
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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3FRX
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