5AO4
 
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6XU1
 | | Crystal structure of tetrameric human H215A-SAMHD1 (residues 109-626) with GTP, dAMPNPP and Mg | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, FE (III) ION, ... | | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Arnold, L.H, Purkiss, A.G, Kelly, G, Taylor, I.A. | | Deposit date: | 2020-01-17 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Nat Commun, 11, 2020
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6YOM
 | | Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dATP, dCMPNPP, Mn and Mg | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Arnold, L.H, Purkiss, A.G, Kelly, G, Taylor, I.A. | | Deposit date: | 2020-04-14 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Nat Commun, 11, 2020
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6TXF
 | | Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dAMPNPP and Mn | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, FE (III) ION, ... | | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Arnold, L.H, Purkiss, A.G, Kelly, G, Taylor, I.A. | | Deposit date: | 2020-01-14 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Nat Commun, 11, 2020
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6TX0
 | | Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dAMPNPP and Mg | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, FE (III) ION, ... | | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Arnold, L.H, Purkiss, A.G, Kelly, G, Taylor, I.A. | | Deposit date: | 2020-01-13 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Nat Commun, 11, 2020
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6TXA
 | | Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dGMPNPP and Mg | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, FE (III) ION, ... | | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Arnold, L.H, Purkiss, A, Kelly, G, Taylor, I.A. | | Deposit date: | 2020-01-13 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.853 Å) | | Cite: | Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Nat Commun, 11, 2020
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6TXE
 | | Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dTMPNPP and Mg | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Arnold, L.H, Purkiss, A.G, Kelly, G, Taylor, I.A. | | Deposit date: | 2020-01-14 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Nat Commun, 11, 2020
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6TXC
 | | Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dCMPNPP and Mg | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Arnold, L.H, Purkiss, A, Kelly, G, Taylor, I.A. | | Deposit date: | 2020-01-14 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Nat Commun, 11, 2020
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5ORL
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, CHLORIDE ION, ... | | Authors: | McIntyre, P.J, Collins, P.M, Vrzal, L, Birchall, K, Arnold, L.H, Mpamhanga, C, Coombs, P.J, Burgess, S.G, Richards, M.W, Winter, A, Veverka, V, von Delft, F, Merritt, A, Bayliss, R. | | Deposit date: | 2017-08-16 | | Release date: | 2017-11-01 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.69 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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5AO1
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5AO0
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5AO2
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5AO3
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5ORO
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | 3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole, 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: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (2.12 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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5ORR
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | 4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-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 (2.09 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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5OS0
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile, 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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5ORN
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | 3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-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 (2.19 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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5ORT
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, CHLORIDE 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 (2.56 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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5OS2
 | | 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 (1.92 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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5ORZ
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, CHLORIDE 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 (1.92 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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5OSE
 | | 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: | 2017-08-17 | | Release date: | 2017-11-01 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.9 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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5ORV
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, CHLORIDE 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 (1.88 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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5OS3
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | (1~{R})-1-(4-ethoxyphenyl)ethanamine, 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 (1.81 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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5OS4
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | (3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione, 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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5ORP
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | 1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane, 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 (2.19 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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