5OSF
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![BU of 5osf by Molmil](/molmil-images/mine/5osf) | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | 2-(4-ethylphenoxy)-1-piperidin-1-yl-ethanone, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-17 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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5D69
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![BU of 5d69 by Molmil](/molmil-images/mine/5d69) | Human calpain PEF(S) with (2Z,2Z')-2,2'-disulfanediylbis(3-(6-iodoindol-3-yl)acrylic acid) bound | Descriptor: | (2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid], CALCIUM ION, Calpain small subunit 1, ... | Authors: | Adams, S.E, Robinson, E.J, Rizkallah, P.J, Miller, D.J, Hallett, M.B, Allemann, R.K. | Deposit date: | 2015-08-11 | Release date: | 2015-09-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Conformationally restricted calpain inhibitors. Chem Sci, 6, 2015
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1QZE
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![BU of 1qze by Molmil](/molmil-images/mine/1qze) | HHR23a protein structure based on residual dipolar coupling data | Descriptor: | UV excision repair protein RAD23 homolog A | Authors: | Walters, K.J, Lech, P.J, Goh, A.M, Wang, Q, Howley, P.M. | Deposit date: | 2003-09-16 | Release date: | 2003-10-21 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | DNA-repair protein hHR23a alters its protein structure upon binding proteasomal subunit S5a Proc.Natl.Acad.Sci.USA, 100, 2003
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5D9O
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![BU of 5d9o by Molmil](/molmil-images/mine/5d9o) | Crystal structure of PbGH5A, a glycoside hydrolase family 5 enzyme from Prevotella bryantii B14, E280A mutant in complex with cellotetraose | Descriptor: | B-1,4-endoglucanase, CALCIUM ION, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Morar, M, Stogios, P.J, Xu, X, Cui, H, Di Leo, R, Yim, V, Savchenko, A. | Deposit date: | 2015-08-18 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Function Analysis of a Mixed-linkage beta-Glucanase/Xyloglucanase from the Key Ruminal Bacteroidetes Prevotella bryantii B14. J.Biol.Chem., 291, 2016
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5DAD
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![BU of 5dad by Molmil](/molmil-images/mine/5dad) | Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64014 | Descriptor: | (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile, Kelch-like ECH-associated protein 1 | Authors: | Huerta, C, Jiang, X, Trevino, I, Bender, C.F, Swinger, K.K, Stoll, V.S, Ferguson, D.A, Thomas, P.J, Probst, B, Dulubova, I, Visnick, M, Wigley, W.C. | Deposit date: | 2015-08-19 | Release date: | 2016-08-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Characterization of novel small-molecule NRF2 activators: Structural and biochemical validation of stereospecific KEAP1 binding. Biochim.Biophys.Acta, 1860, 2016
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5ORS
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![BU of 5ors by Molmil](/molmil-images/mine/5ors) | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, MAGNESIUM ION, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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5ORW
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![BU of 5orw by Molmil](/molmil-images/mine/5orw) | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | 3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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5OS5
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![BU of 5os5 by Molmil](/molmil-images/mine/5os5) | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | 4-(4-hydroxyphenyl)sulfanylphenol, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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1QIQ
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![BU of 1qiq by Molmil](/molmil-images/mine/1qiq) | ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ACmC Fe COMPLEX) | Descriptor: | FE (III) ION, ISOPENICILLIN N SYNTHASE, N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-METHYLCYSTEINE, ... | Authors: | Rutledge, P.J, Clifton, I.J, Burzlaff, N.I, Roach, P.L, Adlington, R.M, Baldwin, J.E. | Deposit date: | 1999-06-15 | Release date: | 2000-06-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The Reaction Cycle of Isopenicillin N Synthase Observed by X-Ray Diffraction. Nature, 401, 1999
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1QJF
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![BU of 1qjf by Molmil](/molmil-images/mine/1qjf) | ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (Monocyclic Sulfoxide - Fe COMPLEX) | Descriptor: | 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE, FE (II) ION, ISOPENICILLIN N SYNTHASE, ... | Authors: | Rutledge, P.J, Clifton, I.J, Burzlaff, N.I, Roach, P.L, Adlington, R.M, Baldwin, J.E. | Deposit date: | 1999-06-23 | Release date: | 2000-06-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The Reaction Cycle of Isopenicillin N Synthase Observed by X-Ray Diffraction Nature, 401, 1999
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1QJE
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![BU of 1qje by Molmil](/molmil-images/mine/1qje) | Isopenicillin N synthase from Aspergillus nidulans (IP1 - Fe complex) | Descriptor: | FE (II) ION, ISOPENICILLIN N, ISOPENICILLIN N SYNTHASE, ... | Authors: | Burzlaff, N.I, Clifton, I.J, Rutledge, P.J, Roach, P.L, Adlington, R.M, Baldwin, J.E. | Deposit date: | 1999-06-23 | Release date: | 2000-06-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | The Reaction Cycle of Isopenicillin N Synthase Observed by X-Ray Diffraction Nature, 401, 1999
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8T5F
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![BU of 8t5f by Molmil](/molmil-images/mine/8t5f) | De novo design of high-affinity protein binders to bioactive helical peptides | Descriptor: | Parathyroid hormone | Authors: | Torres, S.V, Leung, P.J.Y, Bera, A.K, Baker, D, Kang, A. | Deposit date: | 2023-06-13 | Release date: | 2024-01-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | De novo design of high-affinity binders of bioactive helical peptides. Nature, 626, 2024
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8T5E
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![BU of 8t5e by Molmil](/molmil-images/mine/8t5e) | De novo design of high-affinity protein binders to bioactive helical peptides | Descriptor: | Bcl-2-like protein 11, Bim_fulldiff | Authors: | Torres, S.V, Leung, P.J.Y, Bera, A.K, Baker, D, Kang, A. | Deposit date: | 2023-06-13 | Release date: | 2024-01-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | De novo design of high-affinity binders of bioactive helical peptides. Nature, 626, 2024
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4CQX
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![BU of 4cqx by Molmil](/molmil-images/mine/4cqx) | H5 (tyTy) Del133/Ile155Thr Mutant Haemagglutinin in Complex with Human Receptor Analogue 6'SLN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HAEMAGGLUTININ HA1, HAEMAGGLUTININ HA2, ... | Authors: | Xiong, X, Xiao, H, Martin, S.R, Coombs, P.J, Liu, J, Collins, P.J, Vachieri, S.G, Walker, P.A, Lin, Y.P, McCauley, J.W, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2014-02-21 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Enhanced Human Receptor Binding by H5 Haemagglutinins. Virology, 456, 2014
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5ORX
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![BU of 5orx by Molmil](/molmil-images/mine/5orx) | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | 6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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5OS6
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![BU of 5os6 by Molmil](/molmil-images/mine/5os6) | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | (6-phenoxypyridin-3-yl)methanol, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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5OSD
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![BU of 5osd by Molmil](/molmil-images/mine/5osd) | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | 5-(4-chlorophenyl)furan-2-carbohydrazide, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-17 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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5DS5
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![BU of 5ds5 by Molmil](/molmil-images/mine/5ds5) | Crystal structure the Escherichia coli Cas1-Cas2 complex bound to protospacer DNA and Mg | Descriptor: | CRISPR-associated endonuclease Cas1, CRISPR-associated endoribonuclease Cas2, DNA (28-MER), ... | Authors: | Nunez, J.K, Harrington, L.B, Kranzusch, P.J, Engelman, A.N, Doudna, J.A. | Deposit date: | 2015-09-16 | Release date: | 2015-10-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.951 Å) | Cite: | Foreign DNA capture during CRISPR-Cas adaptive immunity. Nature, 527, 2015
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4CQS
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![BU of 4cqs by Molmil](/molmil-images/mine/4cqs) | H5 (VN1194) Asn186Lys Mutant Haemagglutinin in Complex with Avian Receptor Analogue 3'SLN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ... | Authors: | Xiong, X, Xiao, H, Martin, S.R, Coombs, P.J, Liu, J, Collins, P.J, Vachieri, S.G, Walker, P.A, Lin, Y.P, McCauley, J.W, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2014-02-21 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Enhanced Human Receptor Binding by H5 Haemagglutinins. Virology, 456, 2014
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4CQW
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![BU of 4cqw by Molmil](/molmil-images/mine/4cqw) | H5 (tyTy) Del133/Ile155Thr Mutant Haemagglutinin in Complex with Avian Receptor Analogue 3'SLN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HAEMAGGLUTININ HA1, HAEMAGGLUTININ HA2, ... | Authors: | Xiong, X, Xiao, H, Martin, S.R, Coombs, P.J, Liu, J, Collins, P.J, Vachieri, S.G, Walker, P.A, Lin, Y.P, McCauley, J.W, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2014-02-21 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Enhanced Human Receptor Binding by H5 Haemagglutinins. Virology, 456, 2014
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5DS8
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![BU of 5ds8 by Molmil](/molmil-images/mine/5ds8) | |
5DS4
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![BU of 5ds4 by Molmil](/molmil-images/mine/5ds4) | Crystal structure the Escherichia coli Cas1-Cas2 complex bound to protospacer DNA | Descriptor: | CRISPR-associated endonuclease Cas1, CRISPR-associated endoribonuclease Cas2, DNA (28-MER) | Authors: | Nunez, J.K, Harrington, L.B, Kranzusch, P.J, Engelman, A.N, Doudna, J.A. | Deposit date: | 2015-09-16 | Release date: | 2015-10-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Foreign DNA capture during CRISPR-Cas adaptive immunity. Nature, 527, 2015
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8TJT
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![BU of 8tjt by Molmil](/molmil-images/mine/8tjt) | The Fab fragment of an anti-glucagon receptor (GCGR) antibody | Descriptor: | anti-GCGR Fab heavy chain, anti-GCGR Fab light chain | Authors: | Dai, J, Carter, P.J, Sudhamsu, J, Kung, J. | Deposit date: | 2023-07-24 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Variable domain mutational analysis to probe the molecular mechanisms of high viscosity of an IgG 1 antibody. Mabs, 16, 2024
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5DT9
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![BU of 5dt9 by Molmil](/molmil-images/mine/5dt9) | Crystal structure of a putative D-Erythronate-4-Phosphate Dehydrogenase from Vibrio cholerae | Descriptor: | CHLORIDE ION, Erythronate-4-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Stogios, P.J, Skarina, T, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2015-09-17 | Release date: | 2015-09-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.663 Å) | Cite: | Crystal structure of a putative D-Erythronate-4-Phosphate Dehydrogenase from Vibrio cholerae To Be Published
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5EAP
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![BU of 5eap by Molmil](/molmil-images/mine/5eap) | Crystal structure of human WDR5 in complex with compound 9e | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | Deposit date: | 2015-10-16 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1). J. Med. Chem., 59, 2016
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