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6YFX
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BU of 6yfx by Molmil
TGT Y330F mutant crystallised at pH 5.5
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Nguyen, A, Heine, A, Klebe, G.
Deposit date:2020-03-26
Release date:2020-04-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Mutation study on tRNA-guanine transglycosylase for catalysis Testing
To Be Published
6YCW
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BU of 6ycw by Molmil
Fragment KCL_K767 in complex with MAP kinase p38-alpha
Descriptor: 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, Mitogen-activated protein kinase 14, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-19
Release date:2020-04-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
6Y7X
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BU of 6y7x by Molmil
Fragment KCL_771 in complex with MAP kinase p38-alpha
Descriptor: (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-02
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
6YGK
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BU of 6ygk by Molmil
TGT Y330F mutant crystallised at pH 8.5
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Nguyen, A, Heine, A, Klebe, G.
Deposit date:2020-03-27
Release date:2020-04-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Mutation study on tRNA-guanine transglycosylase for catalysis Testing
To Be Published
6YCU
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BU of 6ycu by Molmil
Fragment KCL_K777 in complex with MAP kinase p38-alpha
Descriptor: 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-19
Release date:2020-04-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
6Y7W
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BU of 6y7w by Molmil
Fragment KCL_1337 in complex with MAP kinase p38-alpha
Descriptor: (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-02
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
6Z0D
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BU of 6z0d by Molmil
tRNA-Guanine Transglycosylase (TGT) H333F mutant crystallised at pH 5.5
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Nguyen, A, Heine, A, Klebe, G.
Deposit date:2020-05-08
Release date:2020-05-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Mutation study on tRNA-guanine transglycosylase for catalysis testing
To Be Published
5UP5
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BU of 5up5 by Molmil
Solution structure of the de novo mini protein EHEE_rd1_0284
Descriptor: EHEE_rd1_0284
Authors:Houliston, S, Rocklin, G.J, Lemak, A, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H.
Deposit date:2017-02-01
Release date:2017-07-26
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
5UP1
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BU of 5up1 by Molmil
Solution structure of the de novo mini protein EEHEE_rd3_1049
Descriptor: EEHEE_rd3_1049
Authors:Houliston, S, Rocklin, G.J, Lemak, A, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H.
Deposit date:2017-02-01
Release date:2017-07-26
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
5UYO
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BU of 5uyo by Molmil
Solution NMR structure of the de novo mini protein HEEH_rd4_0097
Descriptor: HEEH_rd4_0097
Authors:Lemak, A, Rocklin, G.J, Houliston, S, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H.
Deposit date:2017-02-24
Release date:2017-07-26
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
5UOI
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BU of 5uoi by Molmil
Solution structure of the de novo mini protein HHH_rd1_0142
Descriptor: HHH_rd1_0142
Authors:Houliston, S, Rocklin, G.J, Lemak, A, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H.
Deposit date:2017-01-31
Release date:2017-07-26
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
6LRC
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BU of 6lrc by Molmil
Human cGAS catalytic domain bound with the inhibitor PF-06928215
Descriptor: (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION
Authors:Zhao, W.F, Xu, Y.C.
Deposit date:2020-01-15
Release date:2020-06-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.831 Å)
Cite:In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
6LRL
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BU of 6lrl by Molmil
Human cGAS catalytic domain bound with compound s2
Descriptor: 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid, Cyclic GMP-AMP synthase, ZINC ION
Authors:Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C.
Deposit date:2020-01-16
Release date:2020-06-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.655 Å)
Cite:In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
6LRJ
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BU of 6lrj by Molmil
Human cGAS catalytic domain bound with compound 23
Descriptor: 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid, Cyclic GMP-AMP synthase, ZINC ION
Authors:Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C.
Deposit date:2020-01-16
Release date:2020-06-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3 Å)
Cite:In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
5FT3
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BU of 5ft3 by Molmil
Aedes aegypti GSTe2
Descriptor: GLUTATHIONE, GLUTATHIONE S-TRANSFERASE EPSILON 2
Authors:Yunta, C.
Deposit date:2016-01-11
Release date:2017-02-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.431 Å)
Cite:A Simple Test for the Determination of Ddt on Sprayed Surfaces
To be Published
6LRE
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BU of 6lre by Molmil
Human cGAS catalytic domain bound with compound 3
Descriptor: 1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid, Cyclic GMP-AMP synthase, ZINC ION
Authors:Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C.
Deposit date:2020-01-16
Release date:2020-06-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
6LRK
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BU of 6lrk by Molmil
Human cGAS catalytic domain bound with compound 40
Descriptor: (3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION
Authors:Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C.
Deposit date:2020-01-16
Release date:2020-06-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
6LRI
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BU of 6lri by Molmil
Human cGAS catalytic domain bound with compound 17
Descriptor: 3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid, Cyclic GMP-AMP synthase, ZINC ION
Authors:Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C.
Deposit date:2020-01-16
Release date:2020-06-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
1JQU
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BU of 1jqu by Molmil
Are Carboxy Terminii of Helices Coded by the Local Sequence or by Tertiary Structure Contacts
Descriptor: Lysozyme
Authors:Sagermann, M, Martensson, L.-G, Baase, W.A, Matthews, B.W.
Deposit date:2001-08-08
Release date:2002-03-06
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A test of proposed rules for helix capping: Implications for protein design
Protein Sci., 11, 2002
1LLH
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BU of 1llh by Molmil
ARE CARBOXY TERMINII OF HELICES CODED BY THE LOCAL SEQUENCE OR BY TERTIARY STRUCTURE CONTACTS
Descriptor: BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme
Authors:Sagermann, M, Martensson, L.-G, Baase, W.A, Matthews, B.W.
Deposit date:2002-04-28
Release date:2002-05-15
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A test of proposed rules for helix capping: Implications for protein design
Protein Sci., 11, 2002
1OB3
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BU of 1ob3 by Molmil
Structure of P. falciparum PfPK5
Descriptor: CELL DIVISION CONTROL PROTEIN 2 HOMOLOG
Authors:Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J.
Deposit date:2003-01-24
Release date:2004-01-23
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition
Structure, 11, 2003
3EGK
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BU of 3egk by Molmil
KNOBLE Inhibitor
Descriptor: Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ...
Authors:Baum, B, Heine, A, Klebe, G, Muenzel, M.
Deposit date:2008-09-10
Release date:2008-09-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding
Angew.Chem.Int.Ed.Engl., 46, 2007
5ABW
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BU of 5abw by Molmil
Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases
Descriptor: 1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(METHYLSULFONYL)BENZYL]-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:von Nussbaum, F, Li, V.M, Schaefer, M.
Deposit date:2015-08-10
Release date:2015-08-19
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases: Into clinical testing with pre-adaptive pharmacophores.
Bioorg. Med. Chem. Lett., 25, 2015
5R87
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BU of 5r87 by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z44592329 in complex with INTERLEUKIN-1 BETA
Descriptor: Interleukin-1 beta, N-phenyl-N'-pyridin-3-ylurea, SULFATE ION
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-03
Release date:2020-04-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8D
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BU of 5r8d by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1745658474 in complex with INTERLEUKIN-1 BETA
Descriptor: 2-(trifluoromethyl)pyrimidine-5-carboxamide, Interleukin-1 beta, SULFATE ION
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-03
Release date:2020-04-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020

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数据于2024-05-15公开中

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