6UOA
 
 | | Human metabotropic GABA(B) receptor in its intermediate state 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Gamma-aminobutyric acid type B receptor subunit 1, ... | | Authors: | Shaye, H, Han, G.W, Gati, C, Cherezov, V. | | Deposit date: | 2019-10-14 | | Release date: | 2020-06-10 | | Last modified: | 2020-08-26 | | Method: | ELECTRON MICROSCOPY (6.3 Å) | | Cite: | Structural basis of the activation of a metabotropic GABA receptor.
Nature, 584, 2020
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6UO8
 | | Human metabotropic GABA(B) receptor bound to agonist SKF97541 and positive allosteric modulator GS39783 | | Descriptor: | (R)-(3-aminopropyl)methylphosphinic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Shaye, H, Han, G.W, Gati, C, Cherezov, V. | | Deposit date: | 2019-10-14 | | Release date: | 2020-06-10 | | Last modified: | 2020-08-26 | | Method: | ELECTRON MICROSCOPY (3.63 Å) | | Cite: | Structural basis of the activation of a metabotropic GABA receptor.
Nature, 584, 2020
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6UNN
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6UNX
 | | Structure of E. coli FtsZ(L178E)-GTP complex | | Descriptor: | Cell division protein FtsZ, GUANOSINE-5'-TRIPHOSPHATE | | Authors: | Schumacher, M.A. | | Deposit date: | 2019-10-13 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | High-resolution crystal structures of Escherichia coli FtsZ bound to GDP and GTP.
Acta Crystallogr.,Sect.F, 76, 2020
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6UNQ
 | | Kinase domain of ALK2-K493A with AMPPNP | | Descriptor: | Activin receptor type-1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Agnew, C, Jura, N. | | Deposit date: | 2019-10-13 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization.
Nat Commun, 12, 2021
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6UNR
 | | Kinase domain of ALK2-K492A/K493A with AMPPNP | | Descriptor: | Activin receptor type-1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Agnew, C, Jura, N. | | Deposit date: | 2019-10-13 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization.
Nat Commun, 12, 2021
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6UNP
 | | Crystal structure of the kinase domain of BMPR2-D485G | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Bone morphogenetic protein receptor type-2, ... | | Authors: | Agnew, C, Jura, N. | | Deposit date: | 2019-10-13 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization.
Nat Commun, 12, 2021
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6UNS
 | | Kinase domain of ALK2-K492A/K493A with LDN-193189 | | Descriptor: | 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Activin receptor type-1 | | Authors: | Agnew, C, Jura, N. | | Deposit date: | 2019-10-13 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization.
Nat Commun, 12, 2021
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6T4C
 | | Bovine enterovirus F3 in complex with glutathione | | Descriptor: | GLUTATHIONE, GLYCEROL, POTASSIUM ION, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Walter, T.S, Fry, E.E, Stuart, D.I. | | Deposit date: | 2019-10-13 | | Release date: | 2020-01-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Glutathione facilitates enterovirus assembly by binding at a druggable pocket.
Commun Biol, 3, 2020
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6T4A
 | | Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Ngo, K, Collins, C, Heine, A, Klebe, G. | | Deposit date: | 2019-10-13 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6UNK
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-10-12 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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6UNL
 | | CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2019-10-12 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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6UNM
 | | CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2019-10-12 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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6UNJ
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2019-10-12 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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6T48
 | | Bovine enterovirus F3 in complex with glutathione and a Cysteinylglycine dipeptide | | Descriptor: | CHLORIDE ION, CYSTEINE, GLUTATHIONE, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Walter, T.S, Fry, E.E, Stuart, D.I. | | Deposit date: | 2019-10-12 | | Release date: | 2020-01-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Glutathione facilitates enterovirus assembly by binding at a druggable pocket.
Commun Biol, 3, 2020
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6T44
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6UNI
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-10-11 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.602 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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6UNE
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-10-11 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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6UNH
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-10-11 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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6T3Q
 | | Thrombin in Complex with a D-Phe-Pro-2-aminopyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Ngo, K, Collins, C, Heine, A, Klebe, G. | | Deposit date: | 2019-10-11 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6UNA
 | | Crystal structure of inactive p38gamma | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 12, SULFATE ION | | Authors: | Aoto, P.C, Stanfield, R.L, Wilson, I.A, Dyson, H.J, Wright, P.E. | | Deposit date: | 2019-10-11 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.554 Å) | | Cite: | A Dynamic Switch in Inactive p38 gamma Leads to an Excited State on the Pathway to an Active Kinase.
Biochemistry, 58, 2019
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6UNG
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-10-11 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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6T40
 | | Bovine enterovirus F3 in complex with a Cysteinylglycine dipeptide | | Descriptor: | CHLORIDE ION, CYSTEINE, GLYCEROL, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Walter, T.S, Fry, E.E, Stuart, D.I. | | Deposit date: | 2019-10-11 | | Release date: | 2020-08-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Glutathione facilitates enterovirus assembly by binding at a druggable pocket.
Commun Biol, 3, 2020
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6T41
 | | CDK8/Cyclin C in complex with N-(4-chlorobenzyl)isoquinolin-4-amine | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ... | | Authors: | Schneider, E.V, Maskos, K, Huber, R, Kuhn, C.-D. | | Deposit date: | 2019-10-11 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | A precisely positioned MED12 activation helix stimulates CDK8 kinase activity.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6T3J
 | | Dual Epitope Targeting by Anti-DR5 Antibodies | | Descriptor: | IgG1-hDR5-01-Heavy Chain, IgG1-hDR5-01-Light Chain, IgG1-hDR5-05-Heavy Chain, ... | | Authors: | Tauchert, M.J, Augustin, M, Krapp, S, Overdijk, M.B, Breij, E.C.W, Hibbert, R.G. | | Deposit date: | 2019-10-11 | | Release date: | 2020-09-16 | | Last modified: | 2020-10-14 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Dual Epitope Targeting and Enhanced Hexamerization by DR5 Antibodies as a Novel Approach to Induce Potent Antitumor Activity Through DR5 Agonism.
Mol.Cancer Ther., 19, 2020
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