2M1J
 
 | | Ovine Doppel Signal peptide (1-30) | | Descriptor: | Prion-like protein doppel | | Authors: | Pimenta, J, Viegas, A, Sardinha, J, Santos, A, Cantante, C, Dias, F.M.V, Soares, R, Cabrita, E.J, Fontes, C.M.G.A, Prates, J.A.M, Pereira, R.M.L.N. | | Deposit date: | 2012-11-28 | | Release date: | 2013-10-16 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR solution structure and SRP54M predicted interaction of the N-terminal sequence (1-30) of the ovine Doppel protein.
Peptides, 49C, 2013
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9ICD
 | | CATALYTIC MECHANISM OF NADP+-DEPENDENT ISOCITRATE DEHYDROGENASE: IMPLICATIONS FROM THE STRUCTURES OF MAGNESIUM-ISOCITRATE AND NADP+ COMPLEXES | | Descriptor: | ISOCITRATE DEHYDROGENASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hurley, J.H, Dean, A.M, Koshland Jr, D.E, Stroud, R.M. | | Deposit date: | 1991-07-29 | | Release date: | 1991-10-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Catalytic mechanism of NADP(+)-dependent isocitrate dehydrogenase: implications from the structures of magnesium-isocitrate and NADP+ complexes.
Biochemistry, 30, 1991
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9AUR
 | | Crystal structure of loop-closed A21 2'-OMe dumbbell RNA bridged by glycine | | Descriptor: | Fab BL3-6 heavy chain, Fab BL3-6 light chain, GLYCINE, ... | | Authors: | Radakovic, A, Lewicka, A, Todisco, M, Aitken, H.R.M, Weiss, Z, Kim, S, Bannan, A, Piccirilli, J.A, Szostak, J.W. | | Deposit date: | 2024-02-29 | | Release date: | 2024-09-04 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | A potential role for RNA aminoacylation prior to its role in peptide synthesis.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9AUS
 | | Crystal structure of loop-closed dumbbell RNA bridged by glycine | | Descriptor: | Fab BL3-6 heavy chain, Fab BL3-6 light chain, GLYCINE, ... | | Authors: | Radakovic, A, Lewicka, A, Todisco, M, Aitken, H.R.M, Weiss, Z, Kim, S, Bannan, A, Piccirilli, J.A, Szostak, J.W. | | Deposit date: | 2024-02-29 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | A potential role for RNA aminoacylation prior to its role in peptide synthesis.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9FSB
 | | Coxsackievirus B3 3C protease in P121 spacegroup | | Descriptor: | Genome polyprotein | | Authors: | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | | Deposit date: | 2024-06-20 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.592 Å) | | Cite: | Coxsackievirus B3 3C protease in P121 spacegroup
To Be Published
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8YJM
 | | Structure of human SPT16 MD-CTD and MCM2 HBD chaperoning a histone H3-H4 tetramer and a single chain H2B-H2A chimera | | Descriptor: | DNA replication licensing factor MCM2, FACT complex subunit SPT16, Histone H2B 1/2/3/4/6,Histone H2A type 1-D, ... | | Authors: | Gan, S.L, Yang, W.S, Xu, R.M. | | Deposit date: | 2024-03-02 | | Release date: | 2024-03-20 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (4.15 Å) | | Cite: | Structure of a histone hexamer bound by the chaperone domains of SPT16 and MCM2.
Sci China Life Sci, 67, 2024
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8YJF
 | | Structure of human SPT16 MD-CTD and MCM2 HBD chaperoning a histone H3-H4 tetramer and an H2A-H2B dimer | | Descriptor: | DNA replication licensing factor MCM2, FACT complex subunit SPT16, Histone H2A type 1-D, ... | | Authors: | Gan, S.L, Yang, W.S, Xu, R.M. | | Deposit date: | 2024-03-01 | | Release date: | 2024-03-20 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (4.4 Å) | | Cite: | Structure of a histone hexamer bound by the chaperone domains of SPT16 and MCM2.
Sci China Life Sci, 67, 2024
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9C7U
 | | Structure of the human truncated BOS complex in GDN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BOS complex subunit NOMO2, Nicalin, ... | | Authors: | Nguyen, V.N, Tomaleri, G.P, Voorhees, R.M. | | Deposit date: | 2024-06-11 | | Release date: | 2024-08-21 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.65 Å) | | Cite: | Role of a holo-insertase complex in the biogenesis of biophysically diverse ER membrane proteins.
Mol.Cell, 84, 2024
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9FWC
 | | Coxsackievirus B3 3C protease in C121 spacegroup | | Descriptor: | Genome polyprotein | | Authors: | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | | Deposit date: | 2024-06-28 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Coxsackievirus B3 3C protease in C121 spacegroup
To Be Published
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9FGO
 | | Crystal structure of Enterovirus 71 2A protease mutant C110A containing VP1-2A junction in the active site | | Descriptor: | CHLORIDE ION, Polyprotein, ZINC ION | | Authors: | Ni, X, Koekemoer, L, Williams, E.P, Wang, S, Wright, N.D, Godoy, A.S, Aschenbrenner, J.C, Balcomb, B.H, Lithgo, R.M, Marples, P.G, Fairhead, M, Thompson, W, Kirkegaard, K, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2024-05-24 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystal structure of Enterovirus 71 2A protease mutant C110A containing VP1-2A junction in the active site
To Be Published
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9C7V
 | | Structure of the human BOS:human EMC complex in GDN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BOS complex subunit NOMO2, ... | | Authors: | Nguyen, V.N, Tomaleri, G.P, Voorhees, R.M. | | Deposit date: | 2024-06-11 | | Release date: | 2024-08-21 | | Last modified: | 2024-09-25 | | Method: | ELECTRON MICROSCOPY (6.6 Å) | | Cite: | Role of a holo-insertase complex in the biogenesis of biophysically diverse ER membrane proteins.
Mol.Cell, 84, 2024
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9FQ2
 | | Poliovirus 3C protease in H32 spacegroup | | Descriptor: | Protease 3C | | Authors: | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | | Deposit date: | 2024-06-14 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Poliovirus 3C protease in H32 spacegroup
To Be Published
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9BOG
 | | Structural basis for adhesin secretion by the outer-membrane usher in type 1 pili | | Descriptor: | Outer membrane usher protein FimD, Protein FimF, Type 1 fimbria chaperone FimC, ... | | Authors: | Bitter, R.M, Zimmerman, M, Hultgren, S, Yuan, P. | | Deposit date: | 2024-05-03 | | Release date: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.99 Å) | | Cite: | Structural basis for adhesin secretion by the outer-membrane usher in type 1 pili.
Proc.Natl.Acad.Sci.USA, 121, 2024
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5SDY
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(NC(c1nc(ccc1Nc2cncnc2)C3CC3)=O)cnn4CCOC)C(N(C)C)=O, micromolar IC50=0.012613 | | Descriptor: | 6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Rodriguez-Sarmiento, R.M, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEE
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccn2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5, micromolar IC50=0.003431 | | Descriptor: | 6-cyclopropyl-N-[1-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Joseph, C, Rodriguez-Sarmiento, R.M, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SFK
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(ccc1Nc2cncnc2)C3CC3)C(=O)Nc4nn(CC(F)(F)F)cc4, micromolar IC50=0.00639 | | Descriptor: | 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Rodriguez-Sarmiento, R.M, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SE1
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nn(cc1NC(c2nc(ccc2Nc3cncnc3)C4CC4)=O)C)C(=O)N(C)C, micromolar IC50=0.031527 | | Descriptor: | 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methyl-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Rodriguez-Sarmiento, R.M, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEW
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(C(NC)=O)n(nc1)CCOC)NC(c2nc(ccc2Nc3cncnc3)C4CC4)=O, micromolar IC50=0.000881 | | Descriptor: | 6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Rodriguez-Sarmiento, R.M, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SJE
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(=NN(c1cccc(c1)[S](=O)(=O)C)C=CC2=O)c3ccnn3c4cccc5c4OC(O5)(F)F, micromolar IC50=0.029598 | | Descriptor: | 3-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SJF
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1=CN(N=C(C1=O)c2ccnn2c3c4c(ncc3)cccc4)c5cc(ccc5)OC(F)(F)F, micromolar IC50=0.002715 | | Descriptor: | 3-[1-(quinolin-4-yl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SKF
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1(=NN(C=CC1=O)c2cccc3c2OC(O3)(F)F)c4ccnn4c5cccc(c5)C#N, micromolar IC50=0.080428 | | Descriptor: | 3-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile, CHLORIDE ION, GLYCEROL, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5U3I
 | | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT compound 31 | | Descriptor: | 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B. | | Deposit date: | 2016-12-02 | | Release date: | 2017-02-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin.
ACS Med Chem Lett, 8, 2017
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5UFJ
 | | Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT Compound 6 | | Descriptor: | 5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B. | | Deposit date: | 2017-01-04 | | Release date: | 2017-02-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin.
ACS Med Chem Lett, 8, 2017
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5TJX
 | | Structure of human plasma kallikrein | | Descriptor: | (8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one, PHOSPHATE ION, Plasma kallikrein | | Authors: | Partridge, J.R, Choy, R.M, Li, Z. | | Deposit date: | 2016-10-05 | | Release date: | 2016-12-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.408 Å) | | Cite: | Structure-Guided Design of Novel, Potent, and Selective Macrocyclic Plasma Kallikrein Inhibitors.
ACS Med Chem Lett, 8, 2017
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2AX2
 | | Production and X-ray crystallographic analysis of fully deuterated human carbonic anhydrase II | | Descriptor: | Carbonic anhydrase II, ZINC ION | | Authors: | Budayova-Spano, M, Fisher, S.Z, Dauvergne, M.T, Silverman, D.N, Myles, D.A.A, McKenna, R.M. | | Deposit date: | 2005-09-02 | | Release date: | 2006-01-03 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Production and X-ray crystallographic analysis of fully deuterated human carbonic anhydrase II.
Acta Crystallogr.,Sect.F, 62, 2006
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