5EMM
 
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5EHL
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Dual specificity protein kinase TTK | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-28 | | Release date: | 2016-11-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
To Be Published
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8C8T
 | | cryo-EM structure of BG505 SOSIP.664 HIV-1 Env trimer in complex with bNAbs EPTC112 and 3BNC117 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ... | | Authors: | Baquero, E, Molinos-Albert, L, Mouquet, H. | | Deposit date: | 2023-01-21 | | Release date: | 2023-07-05 | | Last modified: | 2023-08-23 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Anti-V1/V3-glycan broadly HIV-1 neutralizing antibodies in a post-treatment controller.
Cell Host Microbe, 31, 2023
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5EQV
 | | 1.45 Angstrom Crystal Structure of Bifunctional 2',3'-cyclic Nucleotide 2'-phosphodiesterase/3'-Nucleotidase Periplasmic Precursor Protein from Yersinia pestis with Phosphate bound to the Active site | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, D-MALATE, FE (III) ION, ... | | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Kiryukhina, O, Dubrovska, I, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-11-13 | | Release date: | 2015-11-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | 1.45 Angstrom Crystal Structure of Bifunctional 2',3'-cyclic Nucleotide 2'-phosphodiesterase/3'-Nucleotidase Periplasmic Precursor Protein from Yersinia pestis with Phosphate bound to the Active site.
To Be Published
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5ER5
 | | Crystal Structure of Calcium-loaded S100B bound to SC1990 | | Descriptor: | CALCIUM ION, ETHIDIUM, Protein S100-B | | Authors: | Cavalier, M.C, Melville, Z.E, Aligholizadeh, E, Fang, L, Alasady, M.J, Pierce, A.D, Wilder, P.T, MacKerell Jr, A.D, Weber, D.J. | | Deposit date: | 2015-11-13 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography.
Acta Crystallogr D Struct Biol, 72, 2016
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5EI6
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-29 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
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5ERP
 | | Crystal structure of human Desmocollin-2 ectodomain fragment EC2-5 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Harrison, O.J, Brasch, J, Shapiro, L. | | Deposit date: | 2015-11-14 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of adhesive binding by desmocollins and desmogleins.
Proc.Natl.Acad.Sci.USA, 113, 2016
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8CK3
 | | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol | | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ... | | Authors: | Musil, D, Lehmannn, M, Diehl, L. | | Deposit date: | 2023-02-14 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
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5EHY
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine, ... | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-29 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
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5EI8
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-29 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
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5EIV
 | | Crystal structure of complex of osteoclast-associated immunoglobulin-like receptor (OSCAR) and a synthetic collagen consensus peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CHLORIDE ION, ... | | Authors: | Zhou, L, Blaszczyk, M, Chirgadze, D, Bihan, D, Farndale, R.W. | | Deposit date: | 2015-10-30 | | Release date: | 2015-11-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.414 Å) | | Cite: | Structural basis for collagen recognition by the immune receptor OSCAR.
Blood, 127, 2016
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5EQI
 | | Human GLUT1 in complex with Cytochalasin B | | Descriptor: | Cytochalasin B, Solute carrier family 2, facilitated glucose transporter member 1 | | Authors: | Kapoor, K, Finer-Moore, J, Pedersen, B.P, Caboni, L, Waight, A.B, Hillig, R, Bringmann, P, Heisler, I, Muller, T, Siebeneicher, H, Stroud, R.M. | | Deposit date: | 2015-11-12 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.002 Å) | | Cite: | Mechanism of inhibition of human glucose transporter GLUT1 is conserved between cytochalasin B and phenylalanine amides.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5EJL
 | | MrkH, A novel c-di-GMP dependence transcription regulatory factor. | | Descriptor: | 1,2-ETHANEDIOL, 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Klebsiella pneumoniae genome assembly NOVST, ... | | Authors: | Wang, F, Zhu, D, Gu, L. | | Deposit date: | 2015-11-02 | | Release date: | 2016-10-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The PilZ domain of MrkH represents a novel DNA binding motif
Protein Cell, 7, 2016
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5EHO
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-28 | | Release date: | 2016-11-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
To Be Published
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5EPA
 | | Crystal structure of non-heme alpha ketoglutarate dependent carbocyclase SnoK from nogalamycin biosynthesis | | Descriptor: | 2-OXOGLUTARIC ACID, FE (III) ION, MAGNESIUM ION, ... | | Authors: | Selvaraj, B, Lindqvist, Y, Siitonen, V, Niiranen, L, Metsa-Ketela, M, Schneider, G. | | Deposit date: | 2015-11-11 | | Release date: | 2016-05-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Divergent non-heme iron enzymes in the nogalamycin biosynthetic pathway.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5EML
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5EP6
 | | The crystal structure of NAP1 in complex with TBK1 | | Descriptor: | 5-azacytidine-induced protein 2, GLYCEROL, Serine/threonine-protein kinase TBK1 | | Authors: | Li, F, Xie, X, Liu, J, Pan, L. | | Deposit date: | 2015-11-11 | | Release date: | 2016-09-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.451 Å) | | Cite: | Structural insights into the interaction and disease mechanism of neurodegenerative disease-associated optineurin and TBK1 proteins.
Nat Commun, 7, 2016
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5EQH
 | | Human GLUT1 in complex with inhibitor (2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide | | Descriptor: | (2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide, Solute carrier family 2, facilitated glucose transporter member 1 | | Authors: | Kapoor, K, Finer-Moore, J, Pedersen, B.P, Caboni, L, Waight, A.B, Hillig, R, Bringmann, P, Heisler, I, Muller, T, Siebeneicher, H, Stroud, R.M. | | Deposit date: | 2015-11-12 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Mechanism of inhibition of human glucose transporter GLUT1 is conserved between cytochalasin B and phenylalanine amides.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5ERD
 | | Crystal structure of human Desmoglein-2 ectodomain | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brasch, J, Harrison, O.J, Shapiro, L. | | Deposit date: | 2015-11-13 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis of adhesive binding by desmocollins and desmogleins.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5ER4
 | | Crystal Structure of Calcium-loaded S100B bound to SC0025 | | Descriptor: | 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Melville, Z.E, Aligholizadeh, E, Fang, L, Alasady, M.J, Pierce, A.D, Wilder, P.T, MacKerell Jr, A.D, Weber, D.J. | | Deposit date: | 2015-11-13 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.813 Å) | | Cite: | Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography.
Acta Crystallogr D Struct Biol, 72, 2016
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5EOF
 | | Crystal structure of OPTN NTD and TBK1 CTD complex | | Descriptor: | Optineurin, Serine/threonine-protein kinase TBK1 | | Authors: | Li, F, Xie, X, Liu, J, Pan, L. | | Deposit date: | 2015-11-10 | | Release date: | 2016-09-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural insights into the interaction and disease mechanism of neurodegenerative disease-associated optineurin and TBK1 proteins.
Nat Commun, 7, 2016
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5EMJ
 | | Crystal structure of PRMT5:MEP50 with Compound 8 and sinefungin | | Descriptor: | (2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol, GLYCEROL, Methylosome protein 50, ... | | Authors: | Boriack-Sjodin, P.A, Jin, L. | | Deposit date: | 2015-11-06 | | Release date: | 2016-02-24 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (2.273 Å) | | Cite: | Structure and Property Guided Design in the Identification of PRMT5 Tool Compound EPZ015666.
ACS Med Chem Lett, 7, 2016
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5EP9
 | | Crystal structure of the non-heme alpha ketoglutarate dependent epimerase SnoN from nogalamycin biosynthesis | | Descriptor: | 2-OXOGLUTARIC ACID, ACETATE ION, FE (III) ION, ... | | Authors: | Selvaraj, B, Lindqvist, Y, Niiranen, L, Siitonen, V, Metsa-Ketela, M, Schneider, G. | | Deposit date: | 2015-11-11 | | Release date: | 2016-05-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Divergent non-heme iron enzymes in the nogalamycin biosynthetic pathway.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5EQX
 | | Crystal structure of human Desmoglein-3 ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Harrison, O.J, Brasch, J, Shapiro, L. | | Deposit date: | 2015-11-13 | | Release date: | 2016-06-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structural basis of adhesive binding by desmocollins and desmogleins.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5EKE
 | | Structure of the polyisoprenyl-phosphate glycosyltransferase GtrB (F215A mutant) | | Descriptor: | MAGNESIUM ION, URIDINE-5'-DIPHOSPHATE, Uncharacterized glycosyltransferase sll0501 | | Authors: | Ardiccioni, C, Clarke, O.B, Tomasek, D, Banerjee, S, Rajashankar, K.R, Liu, Q, Shapiro, L, Mancia, F, New York Consortium on Membrane Protein Structure (NYCOMPS) | | Deposit date: | 2015-11-03 | | Release date: | 2016-01-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.001 Å) | | Cite: | Structure of the polyisoprenyl-phosphate glycosyltransferase GtrB and insights into the mechanism of catalysis.
Nat Commun, 7, 2016
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