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5WF6
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BU of 5wf6 by Molmil
Agonist bound human A2a adenosine receptor with S91A mutation at 2.90 A resolution
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide, Human A2a adenosine receptor T4L chimera
著者White, K.L, Eddy, M.T, Gao, Z, Han, G.W, Hanson, M.A, Lian, T, Deary, A, Patel, N, Jacobson, K.A, Katritch, V, Stevens, R.C.
登録日2017-07-11
公開日2018-02-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural Connection between Activation Microswitch and Allosteric Sodium Site in GPCR Signaling.
Structure, 26, 2018
6LI1
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Crystal structure of GPR52 ligand free form with flavodoxin fusion
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera of G-protein coupled receptor 52 and Flavodoxin, DI(HYDROXYETHYL)ETHER, ...
著者Luo, Z.P, Lin, X, Xu, F, Han, G.W.
登録日2019-12-10
公開日2020-02-26
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural basis of ligand recognition and self-activation of orphan GPR52.
Nature, 579, 2020
6L7E
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BU of 6l7e by Molmil
Toxin Complex TcdA1-TcdB1-TccC2
分子名称: TcdA1
著者Yan, Z.F, Yang, G.W.
登録日2019-11-01
公開日2020-11-04
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Toxin Complex TcdA1-TcdB1-TccC2
To Be Published
6LI0
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BU of 6li0 by Molmil
Crystal structure of GPR52 in complex with agonist c17
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CITRATE ANION, Chimera of G-protein coupled receptor 52 and Flavodoxin, ...
著者Luo, Z.P, Lin, X, Xu, F, Han, G.W.
登録日2019-12-10
公開日2020-02-26
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural basis of ligand recognition and self-activation of orphan GPR52.
Nature, 579, 2020
6LI2
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BU of 6li2 by Molmil
Crystal structure of GPR52 ligand free form with rubredoxin fusion
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera of G-protein coupled receptor 52 and Rubredoxin, DI(HYDROXYETHYL)ETHER, ...
著者Luo, Z.P, Lin, X, Xu, F, Han, G.W.
登録日2019-12-10
公開日2020-02-26
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structural basis of ligand recognition and self-activation of orphan GPR52.
Nature, 579, 2020
6L7I
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BU of 6l7i by Molmil
Signal substraction of TcdB1-TccC2 and part of TcdA1
分子名称: TccC2, TcdA1, TcdB1
著者Yan, Z.F, Yang, G.W.
登録日2019-11-01
公開日2021-03-31
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Signal substraction of TcdB1-TccC2 and part of TcdA1
To Be Published
6ME2
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BU of 6me2 by Molmil
XFEL crystal structure of human melatonin receptor MT1 in complex with ramelteon
分子名称: DI(HYDROXYETHYL)ETHER, N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide, OLEIC ACID, ...
著者Stauch, B, Johansson, L.C, McCorvy, J.D, Patel, N, Han, G.W, Gati, C, Batyuk, A, Ishchenko, A, Brehm, W, White, T.A, Michaelian, N, Madsen, C, Zhu, L, Grant, T.D, Grandner, J.M, Olsen, R.H.J, Tribo, A.R, Weierstall, U, Roth, B.L, Katritch, V, Liu, W, Cherezov, V.
登録日2018-09-05
公開日2019-04-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structural basis of ligand recognition at the human MT1melatonin receptor.
Nature, 569, 2019
7XK2
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BU of 7xk2 by Molmil
Cryo-EM Structure of Human Niacin Receptor HCA2-Gi protein complex
分子名称: 2-[[2,2-dimethyl-3-[3-(5-oxidanylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
著者Yang, Y, Kang, H.J, Gao, R.G, Wang, J.J, Han, G.W, DiBerto, J.F, Wu, L.J, Tong, J.H, Qu, L, Wu, Y.R, Pileski, R, Li, X.M, Zhang, X.C, Zhao, S.W, Kenakin, T, Wang, Q, Stevens, R.C, Peng, W, Roth, B.L, Rao, Z.H, Liu, Z.J.
登録日2022-04-19
公開日2023-02-22
最終更新日2023-12-06
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Structural insights into the human niacin receptor HCA2-G i signalling complex.
Nat Commun, 14, 2023
1SK5
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BU of 1sk5 by Molmil
The ultra-high resolution structure of d(CTTTTAAAAG)2: modulation of bending by T-A steps and its role in DNA recognition
分子名称: 5'-D(*CP*TP*TP*TP*TP*AP*AP*AP*AP*G)-3', CALCIUM ION
著者Han, G.W, Langs, D, Kopka, M.L, Dickerson, R.E.
登録日2004-03-04
公開日2005-06-21
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (0.89 Å)
主引用文献The ultra-high resolution structure of d(CTTTTAAAAG)2: modulation of bending by T-A steps and its role in DNA recognition
To be Published
5JGL
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BU of 5jgl by Molmil
Crystal structure of GtmA in complex with S-Adenosylmethionine
分子名称: S-ADENOSYLMETHIONINE, SODIUM ION, UbiE/COQ5 family methyltransferase, ...
著者Dolan, S.K, Bock, T, Hering, V, Jones, G.W, Blankenfeldt, W, Doyle, S.
登録日2016-04-20
公開日2017-03-01
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Structural, mechanistic and functional insight into gliotoxinbis-thiomethylation inAspergillus fumigatus.
Open Biol, 7, 2017
5JI4
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BU of 5ji4 by Molmil
Solution structure of the de novo mini protein gEEHE_02
分子名称: W37
著者Buchko, G.W, Bahl, C.D, Pulavarti, S.V, Baker, D, Szyperski, T.
登録日2016-04-21
公開日2016-09-28
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Accurate de novo design of hyperstable constrained peptides.
Nature, 538, 2016
5JHI
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BU of 5jhi by Molmil
Solution structure of the de novo mini protein gEHE_06
分子名称: W35
著者Buchko, G.W, Bahl, C.D, Gilmore, J.M, Pulavarti, S.V, Baker, D, Szyperski, T.
登録日2016-04-21
公開日2016-09-28
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Accurate de novo design of hyperstable constrained peptides.
Nature, 538, 2016
1WR7
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BU of 1wr7 by Molmil
Solution structure of the third WW domain of Nedd4-2
分子名称: Nedd4-2
著者Kowalski, K, Merkel, A.L, Booker, G.W.
登録日2004-10-13
公開日2005-10-25
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Solution structures of the WW domains of Nedd4-2
To be Published
1WR3
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BU of 1wr3 by Molmil
Solution structure of the first WW domain of Nedd4-2
分子名称: ubiquitin-protein ligase Nedd4-2
著者Kowalski, K, Merkel, A.L, Booker, G.W.
登録日2004-10-11
公開日2005-10-18
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Solution structures of WW domains of Nedd4-2
To be Published
1WMV
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BU of 1wmv by Molmil
Solution structure of the second WW domain of WWOX
分子名称: WW domain containing oxidoreductase
著者Kowalski, K, Merkel, A.L, Colella, A, Richards, R.I, Booker, G.W.
登録日2004-07-21
公開日2005-08-09
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Solution structure of the second WW domain of WWOX
To be Published
7ZWU
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BU of 7zwu by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 15
分子名称: 1,2-ETHANEDIOL, ALA-TRP-VAL-ILE-PRO-ALA, B-cell lymphoma 6 protein, ...
著者Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
登録日2022-05-19
公開日2022-11-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
7ZWR
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BU of 7zwr by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 11
分子名称: 1,2-ETHANEDIOL, 2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid, ALA-TRP-VAL-ILE-PRO-ALA, ...
著者Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
登録日2022-05-19
公開日2022-11-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
7ZWZ
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BU of 7zwz by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 22
分子名称: 1,2-ETHANEDIOL, ALA-TRP-VAL-ILE-PRO-ALA, B-cell lymphoma 6 protein, ...
著者Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
登録日2022-05-19
公開日2022-11-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
7ZWS
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BU of 7zws by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 13
分子名称: 1,2-ETHANEDIOL, 2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid, ALA-TRP-VAL-ILE-PRO-ALA, ...
著者Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
登録日2022-05-19
公開日2022-11-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
7ZWO
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BU of 7zwo by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 2
分子名称: (5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine, 1,2-ETHANEDIOL, ALA-TRP-VAL-ILE-PRO-ALA, ...
著者Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
登録日2022-05-19
公開日2022-11-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
7ZWX
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BU of 7zwx by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 19
分子名称: 1,2-ETHANEDIOL, 6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-~{tert}-butyl-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one, ALA-TRP-VAL-ILE-PRO-ALA, ...
著者Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
登録日2022-05-19
公開日2022-11-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
7ZWV
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BU of 7zwv by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 17
分子名称: 1,2-ETHANEDIOL, 1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ...
著者Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
登録日2022-05-19
公開日2022-11-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
5K2B
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BU of 5k2b by Molmil
2.5 angstrom A2a adenosine receptor structure with MR phasing using XFEL data
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, ...
著者Batyuk, A, Galli, L, Ishchenko, A, Han, G.W, Gati, C, Popov, P, Lee, M.-Y, Stauch, B, White, T.A, Barty, A, Aquila, A, Hunter, M.S, Liang, M, Boutet, S, Pu, M, Liu, Z.-J, Nelson, G, James, D, Li, C, Zhao, Y, Spence, J.C.H, Liu, W, Fromme, P, Katritch, V, Weierstall, U, Stevens, R.C, Cherezov, V, GPCR Network (GPCR)
登録日2016-05-18
公開日2016-09-21
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Native phasing of x-ray free-electron laser data for a G protein-coupled receptor.
Sci Adv, 2, 2016
7OKE
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BU of 7oke by Molmil
Crystal structure of human BCL6 BTB domain in complex with compound 2
分子名称: 1,2-ETHANEDIOL, 2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ...
著者Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
登録日2021-05-17
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021
7OKG
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Crystal structure of human BCL6 BTB domain in complex with compound 8e
分子名称: 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ...
著者Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
登録日2021-05-17
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
J.Med.Chem., 64, 2021

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