3K5K
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![BU of 3k5k by Molmil](/molmil-images/mine/3k5k) | Discovery of a 2,4-Diamino-7-aminoalkoxy-quinazoline as a Potent Inhibitor of Histone Lysine Methyltransferase, G9a | Descriptor: | 7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine, CHLORIDE ION, Histone-lysine N-methyltransferase, ... | Authors: | Dong, A, Wasney, G.A, Liu, F, Chen, X, Allali-Hassani, A, Senisterra, G, Chau, I, Bountra, C, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Frye, S.V, Bochkarev, A, Brown, P.J, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | Deposit date: | 2009-10-07 | Release date: | 2009-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a 2,4-diamino-7-aminoalkoxyquinazoline as a potent and selective inhibitor of histone lysine methyltransferase G9a. J.Med.Chem., 52, 2009
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3JUS
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![BU of 3jus by Molmil](/molmil-images/mine/3jus) | Crystal structure of human lanosterol 14alpha-demethylase (CYP51) in complex with econazole | Descriptor: | 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole, 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE, Cycloheptakis-(1-4)-(alpha-D-glucopyranose), ... | Authors: | Strushkevich, N, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Usanov, S.A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-09-15 | Release date: | 2010-03-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis of human CYP51 inhibition by antifungal azoles. J. Mol. Biol., 397, 2010
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3HMF
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![BU of 3hmf by Molmil](/molmil-images/mine/3hmf) | Crystal Structure of the second Bromodomain of Human Poly-bromodomain containing protein 1 (PB1) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Protein polybromo-1, ... | Authors: | Filippakopoulos, P, Picaud, S, Keates, T, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2009-05-29 | Release date: | 2009-06-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family. Cell(Cambridge,Mass.), 149, 2012
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3HM6
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![BU of 3hm6 by Molmil](/molmil-images/mine/3hm6) | Crystal structure of the cytoplasmic domain of human plexin B1 | Descriptor: | Plexin-B1, UNKNOWN ATOM OR ION, Unknown peptide | Authors: | Tong, Y, He, H, Shen, L, Tempel, W, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-05-28 | Release date: | 2009-06-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.402 Å) | Cite: | Structure and function of the intracellular region of the plexin-b1 transmembrane receptor. J.Biol.Chem., 284, 2009
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3HME
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![BU of 3hme by Molmil](/molmil-images/mine/3hme) | Crystal structure of human bromodomain containing 9 isoform 1 (BRD9) | Descriptor: | Bromodomain-containing protein 9 | Authors: | Filippakopoulos, P, Eswaran, J, Keates, T, Picaud, S, Roos, A, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2009-05-29 | Release date: | 2009-06-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family. Cell(Cambridge,Mass.), 149, 2012
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3I2B
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![BU of 3i2b by Molmil](/molmil-images/mine/3i2b) | The crystal structure of human 6 Pyruvoyl Tetrahydrobiopterin Synthase | Descriptor: | 1,2-ETHANEDIOL, 6-pyruvoyl tetrahydrobiopterin synthase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ugochukwu, E, Cocking, R, Pilka, E, Yue, W.W, Bray, J.E, Chaikuad, A, Krojer, T, Muniz, J, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2009-06-29 | Release date: | 2009-07-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The crystal structure of human 6 Pyruvoyl Tetrahydrobiopterin Synthase To be Published
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5ENF
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![BU of 5enf by Molmil](/molmil-images/mine/5enf) | Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with fragment-4 N10142 (SGC - Diamond I04-1 fragment screening) | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile, PH-interacting protein | Authors: | Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Amin, J, Szykowska, A, Burgess-Brown, N, Spencer, J, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2015-11-09 | Release date: | 2016-04-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain. Chem Sci, 7, 2016
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3HMH
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![BU of 3hmh by Molmil](/molmil-images/mine/3hmh) | Crystal structure of the second bromodomain of human TBP-associated factor RNA polymerase 1-like (TAF1L) | Descriptor: | Transcription initiation factor TFIID 210 kDa subunit | Authors: | Filippakopoulos, P, Picaud, S, Keates, T, Zhang, Y, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2009-05-29 | Release date: | 2009-06-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family. Cell(Cambridge,Mass.), 149, 2012
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5ENH
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![BU of 5enh by Molmil](/molmil-images/mine/5enh) | Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with compound-12 N11528 (SGC - Diamond I04-1 fragment screening) | Descriptor: | PH-interacting protein, ~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide | Authors: | Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2015-11-09 | Release date: | 2016-04-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain. Chem Sci, 7, 2016
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3HX4
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![BU of 3hx4 by Molmil](/molmil-images/mine/3hx4) | Crystal structure of CDPK1 of Toxoplasma gondii, TGME49_101440, in presence of calcium | Descriptor: | CALCIUM ION, Calmodulin-domain protein kinase 1, GLYCEROL, ... | Authors: | Wernimont, A.K, Artz, J.D, Finnerty, P, Xiao, T, He, H, MacKenzie, F, Sinestera, G, Hassani, A.A, Wasney, G, Vedadi, M, Lourido, S, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Sibley, D.L, Hui, R, Lin, Y.H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-06-19 | Release date: | 2009-07-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structures of apicomplexan calcium-dependent protein kinases reveal mechanism of activation by calcium. Nat.Struct.Mol.Biol., 17, 2010
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3L50
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![BU of 3l50 by Molmil](/molmil-images/mine/3l50) | The crystal structure of human Glia Maturation Factor, Gamma (GMFG) | Descriptor: | CHLORIDE ION, Glia maturation factor gamma | Authors: | Ugochukwu, E, Pilka, E, Krysztofinska, E, Hapka, E, Krojer, T, Muniz, J, Vollmar, M, Pike, A.C.W, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Kavanagh, K.L, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2009-12-21 | Release date: | 2010-02-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystal structure of human Glia Maturation Factor, Gamma (GMFG) To be Published
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3HZT
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![BU of 3hzt by Molmil](/molmil-images/mine/3hzt) | Crystal structure of Toxoplasma gondii CDPK3, TGME49_105860 | Descriptor: | 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE, Calcium-dependent protein kinase 3, GLYCEROL, ... | Authors: | Wernimont, A.K, Artz, J.D, Finnerty, P, Wasney, G, Allali-Hassani, A, Vedadi, M, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Hui, R, Amani, M, Structural Genomics Consortium (SGC) | Deposit date: | 2009-06-24 | Release date: | 2009-07-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structures of apicomplexan calcium-dependent protein kinases reveal mechanism of activation by calcium. Nat.Struct.Mol.Biol., 17, 2010
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3ITK
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![BU of 3itk by Molmil](/molmil-images/mine/3itk) | Crystal structure of human UDP-glucose dehydrogenase Thr131Ala, apo form. | Descriptor: | 1,2-ETHANEDIOL, TETRAETHYLENE GLYCOL, UDP-glucose 6-dehydrogenase | Authors: | Chaikuad, A, Egger, S, Yue, W.W, Sethi, R, Filippakopoulos, P, Muniz, J.R.C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Kavanagh, K.L, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2009-08-28 | Release date: | 2009-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure and mechanism of human UDP-glucose 6-dehydrogenase. J.Biol.Chem., 286, 2011
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3LJU
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![BU of 3lju by Molmil](/molmil-images/mine/3lju) | Crystal structure of full length centaurin alpha-1 bound with the head group of PIP3 | Descriptor: | (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane -1,2-diyl dioctanoate, Arf-GAP with dual PH domain-containing protein 1, ZINC ION | Authors: | Shen, L, Tong, Y, Tempel, W, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-01-26 | Release date: | 2010-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Phosphorylation-independent dual-site binding of the FHA domain of KIF13 mediates phosphoinositide transport via centaurin alpha1. Proc.Natl.Acad.Sci.USA, 107, 2010
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3KHE
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![BU of 3khe by Molmil](/molmil-images/mine/3khe) | Crystal structure of the calcium-loaded calmodulin-like domain of the CDPK, 541.m00134 from toxoplasma gondii | Descriptor: | CALCIUM ION, Calmodulin-like domain protein kinase isoform 3, GLYCEROL, ... | Authors: | Wernimont, A.K, Hutchinson, A, Artz, J.D, Mackenzie, F, Cossar, D, Kozieradzki, I, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Hui, R, Qiu, W, Amani, M, Structural Genomics Consortium (SGC) | Deposit date: | 2009-10-30 | Release date: | 2010-01-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structures of parasitic CDPK domains point to a common mechanism of activation. Proteins, 79, 2011
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3L11
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![BU of 3l11 by Molmil](/molmil-images/mine/3l11) | Crystal Structure of the Ring Domain of RNF168 | Descriptor: | E3 ubiquitin-protein ligase RNF168, MALONATE ION, ZINC ION | Authors: | Neculai, D, Yermekbayeva, L, Crombet, L, Weigelt, J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2009-12-10 | Release date: | 2010-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Molecular insights into the function of RING finger (RNF)-containing proteins hRNF8 and hRNF168 in Ubc13/Mms2-dependent ubiquitylation. J.Biol.Chem., 287, 2012
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3KHU
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![BU of 3khu by Molmil](/molmil-images/mine/3khu) | Crystal structure of human UDP-glucose dehydrogenase Glu161Gln, in complex with thiohemiacetal intermediate | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, UDP-glucose 6-dehydrogenase, ... | Authors: | Chaikuad, A, Egger, S, Yue, W.W, Guo, K, Sethi, R, Filippakopoulos, P, Muniz, J.R.C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Kavanagh, K.L, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2009-10-30 | Release date: | 2009-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and Kinetic Evidence That Catalytic Reaction of Human UDP-glucose 6-Dehydrogenase Involves Covalent Thiohemiacetal and Thioester Enzyme Intermediates. J.Biol.Chem., 287, 2012
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3I91
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![BU of 3i91 by Molmil](/molmil-images/mine/3i91) | Crystal structure of human chromobox homolog 8 (CBX8) with H3K9 peptide | Descriptor: | Chromobox protein homolog 8, H3K9 peptide | Authors: | Amaya, M.F, Ravichandran, M, Loppnau, P, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Bountra, C, Bochkarev, A, Min, J, Ouyang, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-07-10 | Release date: | 2009-09-08 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Recognition and specificity determinants of the human cbx chromodomains. J.Biol.Chem., 286, 2011
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3IQ7
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![BU of 3iq7 by Molmil](/molmil-images/mine/3iq7) | Crystal Structure of human Haspin in complex with 5-Iodotubercidin | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 1,2-ETHANEDIOL, IODIDE ION, ... | Authors: | Filippakopoulos, P, Eswaran, J, Keates, T, Burgess-Brown, N, Fedorov, O, Pike, A.C.W, Von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2009-08-19 | Release date: | 2009-09-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and functional characterization of the atypical human kinase haspin. Proc.Natl.Acad.Sci.USA, 106, 2009
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3LD6
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![BU of 3ld6 by Molmil](/molmil-images/mine/3ld6) | Crystal structure of human lanosterol 14alpha-demethylase (CYP51) in complex with ketoconazole | Descriptor: | 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, Cycloheptakis-(1-4)-(alpha-D-glucopyranose), Lanosterol 14-alpha demethylase, ... | Authors: | Strushkevich, N, Tempel, W, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-01-12 | Release date: | 2010-02-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis of human CYP51 inhibition by antifungal azoles. J.Mol.Biol., 397, 2010
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3LDW
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![BU of 3ldw by Molmil](/molmil-images/mine/3ldw) | Crystal Structure of Plasmodium vivax geranylgeranylpyrophosphate synthase PVX_092040 with zoledronate and IPP bound | Descriptor: | 1,2-ETHANEDIOL, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl pyrophosphate synthase, ... | Authors: | Wernimont, A.K, Lew, J, Zhao, Y, Kozieradzki, I, Cossar, D, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Hui, R, Artz, J.D, Structural Genomics Consortium (SGC) | Deposit date: | 2010-01-13 | Release date: | 2010-11-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Molecular characterization of a novel geranylgeranyl pyrophosphate synthase from Plasmodium parasites. J.Biol.Chem., 286, 2011
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3LQ3
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![BU of 3lq3 by Molmil](/molmil-images/mine/3lq3) | Crystal structure of human choline kinase beta in complex with phosphorylated hemicholinium-3 and adenosine nucleotide | Descriptor: | (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium, ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Hong, B.S, Tempel, W, Rabeh, W.M, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H.W, Structural Genomics Consortium (SGC) | Deposit date: | 2010-02-08 | Release date: | 2010-05-05 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Crystal structures of human choline kinase isoforms in complex with hemicholinium-3: single amino acid near the active site influences inhibitor sensitivity. J.Biol.Chem., 285, 2010
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5AHR
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![BU of 5ahr by Molmil](/molmil-images/mine/5ahr) | Crystal structure of human DNA cross-link repair 1A, crystal form B | Descriptor: | 1,2-ETHANEDIOL, DNA CROSS-LINK REPAIR 1A PROTEIN, ZINC ION | Authors: | Allerston, C.K, Newman, J.A, Vollmar, M, Goubin, S, Forese, D.S, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2015-02-06 | Release date: | 2015-02-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | The Structures of the Snm1A and Snm1B/Apollo Nuclease Domains Reveal a Potential Basis for Their Distinct DNA Processing Activities. Nucleic Acids Res., 43, 2015
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5AHO
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![BU of 5aho by Molmil](/molmil-images/mine/5aho) | Crystal structure of human 5' exonuclease Apollo | Descriptor: | 1,2-ETHANEDIOL, 5' EXONUCLEASE APOLLO, L(+)-TARTARIC ACID, ... | Authors: | Allerston, C.K, Vollmar, M, Krojer, T, Pike, A.C.W, Newman, J.A, Carpenter, E, Quigley, A, Mahajan, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Gileadi, O. | Deposit date: | 2015-02-06 | Release date: | 2015-02-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | The Structures of the Snm1A and Snm1B/Apollo Nuclease Domains Reveal a Potential Basis for Their Distinct DNA Processing Activities. Nucleic Acids Res., 43, 2015
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5AJQ
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![BU of 5ajq by Molmil](/molmil-images/mine/5ajq) | Human LOK (STK10) in complex with Bosutinib | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, CHLORIDE ION, ... | Authors: | Elkins, J.M, Salah, E, Pinkas, D.M, Krojer, T, Kopec, J, Bountra, C, Edwards, A.M, Knapp, S. | Deposit date: | 2015-02-26 | Release date: | 2015-03-11 | Last modified: | 2015-04-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Stk10 with Bosutinib To be Published
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