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7EAF
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BU of 7eaf by Molmil
Crystal structure of SAM-I riboswitch with the Actinomyces-1 k-turn
Descriptor: BARIUM ION, RNA (94-MER), S-ADENOSYLMETHIONINE, ...
Authors:Huang, L, Lilley, D.M.J.
Deposit date:2021-03-07
Release date:2021-06-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structure and folding of four putative kink turns identified in structured RNA species in a test of structural prediction rules.
Nucleic Acids Res., 49, 2021
1QU9
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BU of 1qu9 by Molmil
1.2 A CRYSTAL STRUCTURE OF YJGF GENE PRODUCT FROM E. COLI
Descriptor: YJGF PROTEIN
Authors:Volz, K.
Deposit date:1999-07-07
Release date:1999-12-01
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:A test case for structure-based functional assignment: the 1.2 A crystal structure of the yjgF gene product from Escherichia coli
Protein Sci., 8, 1999
6SO2
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BU of 6so2 by Molmil
Fragment N13460a in complex with MAP kinase p38-alpha
Descriptor: CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ...
Authors:Nichols, C.E, De Nicola, G.F.
Deposit date:2019-08-28
Release date:2019-10-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 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
6SPL
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BU of 6spl by Molmil
Fragment KCL615 in complex with MAP kinase p38-alpha
Descriptor: (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ...
Authors:Nichols, C.E, De Nicola, G.F.
Deposit date:2019-09-01
Release date:2019-10-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.38 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
6SO1
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BU of 6so1 by Molmil
Fragment N13569a in complex with MAP kinase p38-alpha
Descriptor: 1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Nichols, C.E, De Nicola, G.F.
Deposit date:2019-08-28
Release date:2019-10-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.66 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
6SOI
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BU of 6soi by Molmil
Fragment N13788a in complex with MAP kinase p38-alpha
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
Authors:Nichols, C.E, De Nicola, G.F.
Deposit date:2019-08-29
Release date:2019-10-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.55 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
6SOT
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BU of 6sot by Molmil
Fragment N11290a in complex with MAP kinase p38-alpha
Descriptor: 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ...
Authors:Nichols, C.E, De Nicola, G.F.
Deposit date:2019-08-29
Release date:2019-10-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.54 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
6SP9
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BU of 6sp9 by Molmil
Fragment KCL802 in complex with MAP kinase p38-alpha
Descriptor: 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, CALCIUM ION, ...
Authors:Nichols, C.E, De Nicola, G.F.
Deposit date:2019-08-31
Release date:2019-10-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.22 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
6SOU
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BU of 6sou by Molmil
Fragment N13565a in complex with MAP kinase p38-alpha
Descriptor: 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, CHLORIDE ION, Mitogen-activated protein kinase 14, ...
Authors:Nichols, C.E, De Nicola, G.F.
Deposit date:2019-08-29
Release date:2019-10-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 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
6SO4
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BU of 6so4 by Molmil
Fragment RZ132 in complex with MAP kinase p38-alpha
Descriptor: (2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Nichols, C.E, De Nicola, G.F.
Deposit date:2019-08-29
Release date:2019-09-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.51 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
6Y81
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BU of 6y81 by Molmil
Fragment KCL_1088 in complex with MAP kinase p38-alpha
Descriptor: (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide, 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-03
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.54 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
6Y80
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BU of 6y80 by Molmil
Fragment KCL_916 in complex with MAP kinase p38-alpha
Descriptor: 1-(2-adamantylmethyl)-3-ethyl-guanidine, 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 (1.24 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
6Y7Y
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BU of 6y7y by Molmil
Fragments KCL_771 and KCL_802 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, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ...
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 (1.51 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
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
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
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
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
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
1V0O
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BU of 1v0o by Molmil
Structure of P. falciparum PfPK5-Indirubin-5-sulphonate ligand complex
Descriptor: 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID, CELL DIVISION CONTROL PROTEIN 2 HOMOLOG
Authors:Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J.
Deposit date:2004-03-31
Release date:2004-04-07
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
1V0B
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BU of 1v0b by Molmil
Crystal structure of the t198a mutant of pfpk5
Descriptor: CELL DIVISION CONTROL PROTEIN 2 HOMOLOG
Authors:Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J.
Deposit date:2004-03-26
Release date:2004-03-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition
Structure, 11, 2003
1V0P
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BU of 1v0p by Molmil
Structure of P. falciparum PfPK5-Purvalanol B ligand complex
Descriptor: CELL DIVISION CONTROL PROTEIN 2 HOMOLOG, PURVALANOL B
Authors:Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J.
Deposit date:2004-04-01
Release date:2004-05-06
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition
Structure, 11, 2003
5MUM
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BU of 5mum by Molmil
Glycoside Hydrolase BACINT_00347
Descriptor: 1,2-ETHANEDIOL, BACINT_00347, PENTAETHYLENE GLYCOL
Authors:Munoz-Munoz, J, Cartmell, A, Terrapon, N, Henrissat, B, Gilbert, H.J.
Deposit date:2017-01-13
Release date:2017-04-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Unusual active site location and catalytic apparatus in a glycoside hydrolase family.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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

221716

数据于2024-06-26公开中

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