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4NL1
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BU of 4nl1 by Molmil
Crystal structure of B. anthracis DHPS with compound 11: (E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
Descriptor: (E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine, Dihydropteroate Synthase, SULFATE ION
Authors:Hammoudeh, D.I, White, S.W.
Deposit date:2013-11-13
Release date:2014-05-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase.
Acs Chem.Biol., 9, 2014
1FJ8
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BU of 1fj8 by Molmil
THE STRUCTURE OF BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE I IN COMPLEX WITH CERULENIN, IMPLICATIONS FOR DRUG DESIGN
Descriptor: (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE, BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE I
Authors:Price, A.C, Choi, K, Heath, R.J, Li, Z, White, S.W, Rock, C.O.
Deposit date:2000-08-07
Release date:2000-08-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Inhibition of beta-ketoacyl-acyl carrier protein synthases by thiolactomycin and cerulenin. Structure and mechanism.
J.Biol.Chem., 276, 2001
8S9I
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BU of 8s9i by Molmil
Crystal structure of the gp32 C-terminal peptide/Dda/dT8
Descriptor: Dda helicase, dT8, gp32 C-terminal peptide
Authors:He, X, Yun, M.K, White, S.W.
Deposit date:2023-03-28
Release date:2023-06-28
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (3.53 Å)
Cite:Crystal structure of the gp32 C-terminal peptide/Dda/dT8
To Be Published
6WIJ
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BU of 6wij by Molmil
The crystal structure of the 2009/H1N1/California PA endonuclease mutant I38T in complex with SJ000986448
Descriptor: 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W.
Deposit date:2020-04-10
Release date:2021-04-14
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
6WJ4
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BU of 6wj4 by Molmil
The crystal structure of the 2009/H1N1/California PA endonuclease wild type in complex with SJ000986448
Descriptor: 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W.
Deposit date:2020-04-11
Release date:2021-04-14
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
3TYE
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BU of 3tye by Molmil
Dihydropteroate Synthase in complex with DHP-STZ
Descriptor: 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one, 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide, 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide, ...
Authors:Yun, M.-K, White, S.W.
Deposit date:2011-09-24
Release date:2012-03-14
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Catalysis and sulfa drug resistance in dihydropteroate synthase.
Science, 335, 2012
3TS3
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BU of 3ts3 by Molmil
Crystal structure of the projection domain of the turkey astrovirus capsid protein at 1.5 angstrom resolution
Descriptor: Capsid polyprotein, SULFATE ION
Authors:DuBois, R.M, Schultz-Cherry, S, White, S.W.
Deposit date:2011-09-12
Release date:2011-09-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Crystal structure of the avian astrovirus capsid spike.
J.Virol., 87, 2013
3TYC
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BU of 3tyc by Molmil
Dihydropteroate Synthase in complex with DHP+
Descriptor: 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one, Dihydropteroate synthase, SULFATE ION
Authors:Yun, M.-K, White, S.W.
Deposit date:2011-09-24
Release date:2012-03-14
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.303 Å)
Cite:Catalysis and sulfa drug resistance in dihydropteroate synthase.
Science, 335, 2012
3TYD
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BU of 3tyd by Molmil
Dihydropteroate Synthase in complex with PPi and DHP+
Descriptor: 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one, Dihydropteroate synthase, PYROPHOSPHATE 2-, ...
Authors:Yun, M.-K, White, S.W.
Deposit date:2011-09-24
Release date:2012-03-14
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Catalysis and sulfa drug resistance in dihydropteroate synthase.
Science, 335, 2012
7RKP
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BU of 7rkp by Molmil
The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with cyclic compound SJ001034733
Descriptor: (5R)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2,6(28),11(27),12,14,22,24-octaene-4,7-dione, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
Deposit date:2021-07-22
Release date:2022-07-27
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
7UMR
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BU of 7umr by Molmil
The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001034732-1 (trans-form)
Descriptor: (1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
Deposit date:2022-04-07
Release date:2022-10-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
7UUH
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BU of 7uuh by Molmil
The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001034732-2 (cis-form)
Descriptor: (1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
Deposit date:2022-04-28
Release date:2022-11-02
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
8GME
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BU of 8gme by Molmil
Crystal structure of the gp32-Dda-dT17 complex
Descriptor: Dda helicase, ZINC ION, dT17, ...
Authors:He, X, Yun, M.K, White, S.W.
Deposit date:2023-03-24
Release date:2023-06-28
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (4.98 Å)
Cite:Crystal structure of the gp32-Dda-dT17 complex
To Be Published
7RZK
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BU of 7rzk by Molmil
Co-soak crystal structure of the N-terminal domain of Staphylococcus aureus Fatty Acid Kinase A (FakA, residues 1-208) in complex with ADP to 1.9 Angstrom resolution - SAD data
Descriptor: ADENOSINE-5'-DIPHOSPHATE, COBALT (II) ION, Fatty Acid Kinase A, ...
Authors:Cuypers, M.G, Subramanian, C, Rock, C.O, White, S.W.
Deposit date:2021-08-27
Release date:2022-03-02
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Co-soak crystal structure of the N-terminal domain of Staphylococcus aureus Fatty Acid Kinase A (FakA, residues 1-208) in complex with ADP to 1.9 Angstrom resolution - SAD data
To Be Published
7LP7
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BU of 7lp7 by Molmil
The crystal structure of the wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000983476
Descriptor: (phenylmethyl) (2~{S})-2-[5-oxidanyl-6-oxidanylidene-4-(2-pyridin-4-ylethylcarbamoyl)-1~{H}-pyrimidin-2-yl]pyrrolidine-1-carboxylate, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W.
Deposit date:2021-02-11
Release date:2022-02-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The crystal structure of the wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000983476
To Be Published
7LP8
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BU of 7lp8 by Molmil
The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000983476
Descriptor: (phenylmethyl) (2~{S})-2-[5-oxidanyl-6-oxidanylidene-4-(2-pyridin-4-ylethylcarbamoyl)-1~{H}-pyrimidin-2-yl]pyrrolidine-1-carboxylate, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W.
Deposit date:2021-02-11
Release date:2022-02-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000983476
To Be Published
7ML8
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BU of 7ml8 by Molmil
The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ001023038
Descriptor: 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide, GLUTAMIC ACID, Hexa Vinylpyrrolidone K15, ...
Authors:Cuypers, M.G, Slavish, P.J, Yun, M.K, Dubois, R, Rankovic, Z, White, S.W.
Deposit date:2021-04-27
Release date:2021-10-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with St Jude compound AC067-19
To Be Published
7MX0
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BU of 7mx0 by Molmil
The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988558
Descriptor: 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
Deposit date:2021-05-17
Release date:2022-05-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988558
To Be Published
7MY5
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BU of 7my5 by Molmil
The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988503
Descriptor: 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
Deposit date:2021-05-20
Release date:2022-05-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988503
To Be Published
7N68
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BU of 7n68 by Molmil
The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988288
Descriptor: Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, Polymerase acidic protein,Polymerase acidic protein, ...
Authors:Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
Deposit date:2021-06-07
Release date:2022-06-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
7SNB
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BU of 7snb by Molmil
The X-ray crystal structure of the N-terminal domain of Staphylococcus aureus Fatty Acid Kinase A (FakA, residues 1-208) in complex with AMP and ADP to 1.105 Angstrom resolution
Descriptor: ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, Fatty Acid Kinase A, ...
Authors:Cuypers, M.G, Subramanian, C, Rock, C.O, White, S.W.
Deposit date:2021-10-27
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:The X-ray crystal structure of the N-terminal domain of Staphylococcus aureus Fatty Acid Kinase A (FakA, residues 1-208) in complex with AMP and ADP to 1.105 Angstrom resolution
To Be Published
8E1Q
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BU of 8e1q by Molmil
The crystal structure of the I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023044
Descriptor: 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
Deposit date:2022-08-11
Release date:2022-09-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The crystal structure of the I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023044
To Be Published
8DQS
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BU of 8dqs by Molmil
The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023032
Descriptor: 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
Deposit date:2022-07-19
Release date:2022-09-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023032
To Be Published
8DVO
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BU of 8dvo by Molmil
The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023044
Descriptor: 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
Deposit date:2022-07-29
Release date:2022-09-28
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023044
To Be Published
8E21
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BU of 8e21 by Molmil
The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023034
Descriptor: 5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W.
Deposit date:2022-08-12
Release date:2022-09-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023034
To Be Published

221051

数据于2024-06-12公开中

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