Author results

6DMG
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A MULTICONFORMER LIGAND MODEL OF EK6 BOUND TO ERK2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Hudson, B.M., van Zundert, G.C.P., Keedy, D.A., Fonseca, R., Heliou, A., Suresh, P., Borrelli, K., Day, T., Fraser, J.S., van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps.
J. Med. Chem., 2018
6DMH
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A MULTICONFORMER LIGAND MODEL OF ACYLENZYME INTERMEDIATE OF MEROPENEM BOUND TO AN SFC-1 E166A MUTANT
Descriptor:Beta-lactamase, 1,2-ETHANEDIOL, (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Authors:Hudson, B.M., van Zundert, G., Keedy, D., Fonseca, R., Heliou, A., Suresh, P., Borrelli, K., Day, T., Fraser, J.S., van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps.
J. Med. Chem., 2018
6DMI
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A MULTICONFORMER LIGAND MODEL OF 5T5 BOUND TO BACE-1
Descriptor:Beta-secretase 1, SODIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Hudson, B.M., van Zundert, G., Keedy, D., Fonseca, R., Heliou, A., Suresh, P., Borrelli, K., Day, T., Fraser, J.S., van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps.
J. Med. Chem., 2018
6DMJ
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A MULTICONFORMER LIGAND MODEL OF INHIBITOR 53W BOUND TO CREB BINDING PROTEIN BROMODOMAIN
Descriptor:Bromodomain-containing protein 4, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
Authors:Hudson, B.M., van Zundert, G., Keedy, D., Fonseca, R., Heliou, A., Suresh, P., Borrelli, K., Day, T., Fraser, J.S., van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps.
J. Med. Chem., 2018
6DMK
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A MULTICONFORMER LIGAND MODEL OF AN ISOXAZOLYL-BENZIMIDAZOLE LIGAND BOUND TO THE BROMODOMAIN OF HUMAN CREBBP
Descriptor:CREB-binding protein, NITRATE ION, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, ...
Authors:Hudson, B.M., van Zundert, G., Keedy, D., Fonseca, R., Heliou, A., Suresh, P., Borrelli, K., Day, T., Fraser, J.S., van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps.
J. Med. Chem., 2018
6DML
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A MULTICONFORMER LIGAND MODEL OF 3,5 DIMETHYLISOXAXOLE BOUND TO THE BROMODOMAIN OF HUMAN BRD4
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
Authors:Hudson, B.M., van Zundert, G., Keedy, D., Fonseca, R., Heliou, A., Suresh, P., Borrelli, K., Day, T., Fraser, J.S., van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps.
J. Med. Chem., 2018
6DHG
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RT XFEL STRUCTURE OF PHOTOSYSTEM II 150 MICROSECONDS AFTER THE SECOND ILLUMINATION AT 2.5 ANGSTROM RESOLUTION
Descriptor:Photosystem II protein D1 1, Photosystem II CP47 reaction center protein, Photosystem II CP43 reaction center protein, ...
Authors:Kern, J., Chatterjee, R., Young, I.D., Fuller, F.D., Lassalle, L., Ibrahim, M., Gul, S., Fransson, T., Brewster, A.S., Alonso-Mori, R., Hussein, R., Zhang, M., Douthit, L., de Lichtenberg, C., Cheah, M.H., Shevela, D., Wersig, J., Seufert, I., Sokaras, D., Pastor, E., Weninger, C., Kroll, T., Sierra, R.G., Aller, P., Butryn, A., Orville, A.M., Liang, M., Batyuk, A., Koglin, J.E., Carbajo, S., Boutet, S., Moriarty, N.W., Holton, J.M., Dobbek, H., Adams, P.D., Bergmann, U., Sauter, N.K., Zouni, A., Messinger, J., Yano, J., Yachandra, V.K.
Deposit date:2018-05-20
Release date:2018-11-21
Last modified:2018-11-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structures of the intermediates of Kok's photosynthetic water oxidation clock.
Nature, 563, 2018
6DHH
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RT XFEL STRUCTURE OF PHOTOSYSTEM II 400 MICROSECONDS AFTER THE SECOND ILLUMINATION AT 2.2 ANGSTROM RESOLUTION
Descriptor:Photosystem II protein D1 1, Photosystem II CP47 reaction center protein, Photosystem II CP43 reaction center protein, ...
Authors:Kern, J., Chatterjee, R., Young, I.D., Fuller, F.D., Lassalle, L., Ibrahim, M., Gul, S., Fransson, T., Brewster, A.S., Alonso-Mori, R., Hussein, R., Zhang, M., Douthit, L., de Lichtenberg, C., Cheah, M.H., Shevela, D., Wersig, J., Seufert, I., Sokaras, D., Pastor, E., Weninger, C., Kroll, T., Sierra, R.G., Aller, P., Butryn, A., Orville, A.M., Liang, M., Batyuk, A., Koglin, J.E., Carbajo, S., Boutet, S., Moriarty, N.W., Holton, J.M., Dobbek, H., Adams, P.D., Bergmann, U., Sauter, N.K., Zouni, A., Messinger, J., Yano, J., Yachandra, V.K.
Deposit date:2018-05-20
Release date:2018-11-21
Last modified:2018-11-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structures of the intermediates of Kok's photosynthetic water oxidation clock.
Nature, 563, 2018
6DHO
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RT XFEL STRUCTURE OF THE TWO-FLASH STATE OF PHOTOSYSTEM II (2F, S3-RICH) AT 2.07 ANGSTROM RESOLUTION
Descriptor:Photosystem II protein D1 1, Photosystem II CP47 reaction center protein, Photosystem II CP43 reaction center protein, ...
Authors:Kern, J., Chatterjee, R., Young, I.D., Fuller, F.D., Lassalle, L., Ibrahim, M., Gul, S., Fransson, T., Brewster, A.S., Alonso-Mori, R., Hussein, R., Zhang, M., Douthit, L., de Lichtenberg, C., Cheah, M.H., Shevela, D., Wersig, J., Seufert, I., Sokaras, D., Pastor, E., Weninger, C., Kroll, T., Sierra, R.G., Aller, P., Butryn, A., Orville, A.M., Liang, M., Batyuk, A., Koglin, J.E., Carbajo, S., Boutet, S., Moriarty, N.W., Holton, J.M., Dobbek, H., Adams, P.D., Bergmann, U., Sauter, N.K., Zouni, A., Messinger, J., Yano, J., Yachandra, V.K.
Deposit date:2018-05-20
Release date:2018-11-21
Last modified:2018-11-28
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structures of the intermediates of Kok's photosynthetic water oxidation clock.
Nature, 563, 2018
5QDE
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000740A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, ~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.764 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDF
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000295A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, ~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.712 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDG
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000294A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, 8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDH
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000004A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, 1-(3-chlorophenyl)-N-methylmethanamine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.682 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDI
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000157A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, N-(2-phenylethyl)methanesulfonamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.623 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDJ
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000211A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, N-(4-methyl-1,3-thiazol-2-yl)propanamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.761 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDK
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000069A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, [4-(1H-benzimidazol-1-yl)phenyl]methanol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.555 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDL
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000072A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, methyl 2-(4-aminophenoxy)benzoate, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.833 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDM
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000074A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (2.647 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDN
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000163A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.821 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDO
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOCR000171B
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, 2-(thiophen-2-yl)-1H-imidazole, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.792 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDP
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000207A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.744 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDQ
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_XST00000847B
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, N,N-dimethylpyridin-4-amine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.575 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDR
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000089A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, methyl 3-(methylsulfonylamino)benzoate, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.784 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDS
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000108A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.751 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
5QDT
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PANDDA ANALYSIS GROUP DEPOSITION -- CRYSTAL STRUCTURE OF PTP1B IN COMPLEX WITH COMPOUND_FMOPL000475A
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, ~{N}-(1-propyl-1,2,3,4-tetrazol-5-yl)furan-2-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Keedy, D.A., Hill, Z.B., Biel, J.T., Kang, E., Rettenmaier, T.J., Brandao-Neto, J., von Delft, F., Wells, J.A., Fraser, J.S.
Deposit date:2018-08-30
Release date:2018-10-10
Method:X-RAY DIFFRACTION (1.821 Å)
Cite:Allosteric inhibition of a dynamic enzyme from multitemperature crystallography, fragment screening, and covalent tethering
To be published
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