6PT2
 
 | | Crystal structure of the active delta opioid receptor in complex with the peptide agonist KGCHM07 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHOLESTEROL, Delta opioid receptor, ... | | Authors: | Claff, T, Yu, J, Blais, V, Patel, N, Martin, C, Wu, L, Han, G.W, Holleran, B.J, Van der Poorten, O, Hanson, M.A, Sarret, P, Gendron, L, Cherezov, V, Katritch, V, Ballet, S, Liu, Z, Muller, C.E, Stevens, R.C. | | Deposit date: | 2019-07-14 | | Release date: | 2019-12-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Elucidating the active delta-opioid receptor crystal structure with peptide and small-molecule agonists.
Sci Adv, 5, 2019
|
|
7YTU
 | |
7YTT
 | |
5UNH
 | | Synchrotron structure of human angiotensin II type 2 receptor in complex with compound 2 (N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'- biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide) | | Descriptor: | N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide, Soluble cytochrome b562,Type-2 angiotensin II receptor | | Authors: | Zhang, H, Han, G.W, Batyuk, A, Ishchenko, A, White, K.L, Patel, N, Sadybekov, A, Zamlynny, B, Rudd, M.T, Hollenstein, K, Tolstikova, A, White, T.A, Hunter, M.S, Weierstall, U, Liu, W, Babaoglu, K, Moore, E.L, Katz, R.D, Shipman, J.M, Garcia-Calvo, M, Sharma, S, Sheth, P, Soisson, S.M, Stevens, R.C, Katritch, V, Cherezov, V. | | Deposit date: | 2017-01-30 | | Release date: | 2017-04-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis for selectivity and diversity in angiotensin II receptors.
Nature, 544, 2017
|
|
4ZJ3
 | | Crystal structure of cephalexin bound acyl-enzyme intermediate of Val216AcrF mutant TEM1 beta-lactamase from Escherichia coli: E166N and V216AcrF mutant. | | Descriptor: | Beta-lactamase TEM | | Authors: | Xiao, H, Nasertorabi, F, Choi, S, Han, G.W, Reed, S.A, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2015-04-29 | | Release date: | 2015-05-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Exploring the potential impact of an expanded genetic code on protein function.
Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
6PS8
 | | XFEL MT1R structure by ligand exchange from agomelatine to 2-phenylmelatonin. | | Descriptor: | Fusion protein of Melatonin receptor type 1A and GlgA glycogen synthase, N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide | | Authors: | Ishchenko, A, Stauch, B, Han, G.W, Batyuk, A, Shiriaeva, A, Li, C, Zatsepin, N.A, Weierstall, U, Liu, W, Nango, E, Nakane, T, Tanaka, R, Tono, K, Joti, Y, Iwata, S, Moraes, I, Gati, C, Cherezov, C. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Toward G protein-coupled receptor structure-based drug design using X-ray lasers.
Iucrj, 6, 2019
|
|
6PS4
 | | XFEL beta2 AR structure by ligand exchange from Timolol to ICI-118551. | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol, CHOLESTEROL, ... | | Authors: | Ishchenko, A, Stauch, B, Han, G.W, Batyuk, A, Shiriaeva, A, Li, C, Zatsepin, N.A, Weierstall, U, Liu, W, Nango, E, Nakane, T, Tanaka, R, Tono, K, Joti, Y, Iwata, S, Moraes, I, Gati, C, Cherezov, C. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Toward G protein-coupled receptor structure-based drug design using X-ray lasers.
Iucrj, 6, 2019
|
|
4ZUD
 | | Crystal Structure of Human Angiotensin Receptor in Complex with Inverse Agonist Olmesartan at 2.8A resolution. | | Descriptor: | Chimera protein of Soluble cytochrome b562 and Type-1 angiotensin II receptor, Olmesartan | | Authors: | Zhang, H, Unal, H, Desnoyer, R, Han, G.W, Patel, N, Katritch, V, Karnik, S.S, Cherezov, V, Stevens, R.C, GPCR Network (GPCR) | | Deposit date: | 2015-05-15 | | Release date: | 2015-10-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis for Ligand Recognition and Functional Selectivity at Angiotensin Receptor.
J.Biol.Chem., 290, 2015
|
|
4ZWJ
 | | Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser | | Descriptor: | Chimera protein of human Rhodopsin, mouse S-arrestin, and T4 Endolysin | | Authors: | Kang, Y, Zhou, X.E, Gao, X, He, Y, Liu, W, Ishchenko, A, Barty, A, White, T.A, Yefanov, O, Han, G.W, Xu, Q, de Waal, P.W, Ke, J, Tan, M.H.E, Zhang, C, Moeller, A, West, G.M, Pascal, B, Eps, N.V, Caro, L.N, Vishnivetskiy, S.A, Lee, R.J, Suino-Powell, K.M, Gu, X, Pal, K, Ma, J, Zhi, X, Boutet, S, Williams, G.J, Messerschmidt, M, Gati, C, Zatsepin, N.A, Wang, D, James, D, Basu, S, Roy-Chowdhury, S, Conrad, C, Coe, J, Liu, H, Lisova, S, Kupitz, C, Grotjohann, I, Fromme, R, Jiang, Y, Tan, M, Yang, H, Li, J, Wang, M, Zheng, Z, Li, D, Howe, N, Zhao, Y, Standfuss, J, Diederichs, K, Dong, Y, Potter, C.S, Carragher, B, Caffrey, M, Jiang, H, Chapman, H.N, Spence, J.C.H, Fromme, P, Weierstall, U, Ernst, O.P, Katritch, V, Gurevich, V.V, Griffin, P.R, Hubbell, W.L, Stevens, R.C, Cherezov, V, Melcher, K, Xu, H.E, GPCR Network (GPCR) | | Deposit date: | 2015-05-19 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.302 Å) | | Cite: | Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser.
Nature, 523, 2015
|
|
7AY9
 | | Crystal structure of CK2 bound by compound 7 | | Descriptor: | 1,2-ETHANEDIOL, 7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | | Authors: | Ferguson, A, Collie, G.W. | | Deposit date: | 2020-11-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Metadynamics simulations of CK2 compound unbinding to understand slow dissociation kinetics.
To Be Published
|
|
7AYA
 | | Crystal structure of CK2 bound by compound 9 | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Ferguson, A, Collie, G.W. | | Deposit date: | 2020-11-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Metadynamics simulations of CK2 compound unbinding to understand slow dissociation kinetics.
To Be Published
|
|
6PS5
 | | XFEL beta2 AR structure by ligand exchange from Timolol to Propranolol. | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL, CHOLESTEROL, ... | | Authors: | Ishchenko, A, Stauch, B, Han, G.W, Batyuk, A, Shiriaeva, A, Li, C, Zatsepin, N.A, Weierstall, U, Liu, W, Nango, E, Nakane, T, Tanaka, R, Tono, K, Joti, Y, Iwata, S, Moraes, I, Gati, C, Cherezov, C. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Toward G protein-coupled receptor structure-based drug design using X-ray lasers.
Iucrj, 6, 2019
|
|
5VHT
 | | E. coli chorismate mutase with orthogonal interface containing p-benzoyl phenylalanine | | Descriptor: | Chorismate Mutase | | Authors: | Koh, M, Nasertorabi, F, Han, G.W, Stevens, R.C, Shultz, P.G. | | Deposit date: | 2017-04-13 | | Release date: | 2017-05-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Generation of an Orthogonal Protein-Protein Interface with a Noncanonical Amino Acid.
J. Am. Chem. Soc., 139, 2017
|
|
6PT3
 | | Crystal structure of the active delta opioid receptor in complex with the small molecule agonist DPI-287 | | Descriptor: | 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide, Delta opioid receptor | | Authors: | Claff, T, Yu, J, Blais, V, Patel, N, Martin, C, Wu, L, Han, G.W, Holleran, B.J, Van der Poorten, O, Hanson, M.A, Sarret, P, Gendron, L, Cherezov, V, Katritch, V, Ballet, S, Liu, Z, Muller, C.E, Stevens, R.C. | | Deposit date: | 2019-07-14 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Elucidating the active delta-opioid receptor crystal structure with peptide and small-molecule agonists.
Sci Adv, 5, 2019
|
|
6PS7
 | | XFEL A2aR structure by ligand exchange from LUF5843 to ZM241385. | | Descriptor: | (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, ... | | Authors: | Ishchenko, A, Stauch, B, Han, G.W, Batyuk, A, Shiriaeva, A, Li, C, Zatsepin, N.A, Weierstall, U, Liu, W, Nango, E, Nakane, T, Tanaka, R, Tono, K, Joti, Y, Iwata, S, Moraes, I, Gati, C, Cherezov, C. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Toward G protein-coupled receptor structure-based drug design using X-ray lasers.
Iucrj, 6, 2019
|
|
6Q45
 | | F1-ATPase from Fusobacterium nucleatum | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ... | | Authors: | Petri, J, Nakatani, Y, Montgomery, M.G, Ferguson, S.A, Aragao, D, Leslie, A.G.W, Heikal, A, Walker, J.E, Cook, G.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-07-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Structure of F1-ATPase from the obligate anaerobe Fusobacterium nucleatum.
Open Biology, 9, 2019
|
|
5VEW
 | | Structure of the human GLP-1 receptor complex with PF-06372222 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Glucagon-like peptide 1 receptor,Endolysin chimera, N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine, ... | | Authors: | Song, G, Yang, D, Wang, Y, Graaf, C.D, Zhou, Q, Jiang, S, Liu, K, Cai, X, Dai, A, Lin, G, Liu, D, Wu, F, Wu, Y, Zhao, S, Ye, L, Han, G.W, Lau, J, Wu, B, Hanson, M.A, Liu, Z.-J, Wang, M.-W, Stevens, R.C. | | Deposit date: | 2017-04-05 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Human GLP-1 receptor transmembrane domain structure in complex with allosteric modulators.
Nature, 546, 2017
|
|
5VEX
 | | Structure of the human GLP-1 receptor complex with NNC0640 | | Descriptor: | 4-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carbamoyl}amino]methyl}-N-(1H-tetrazol-5-yl)benzamide, Glucagon-like peptide 1 receptor, Endolysin chimera | | Authors: | Song, G, Yang, D, Wang, Y, Graaf, C.D, Zhou, Q, Jiang, S, Liu, K, Cai, X, Dai, A, Lin, G, Liu, D, Wu, F, Wu, Y, Zhao, S, Ye, L, Han, G.W, Lau, J, Wu, B, Hanson, M.A, Liu, Z.-J, Wang, M.-W, Stevens, R.C. | | Deposit date: | 2017-04-05 | | Release date: | 2017-05-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Human GLP-1 receptor transmembrane domain structure in complex with allosteric modulators.
Nature, 546, 2017
|
|
4YXW
 | | Bovine heart mitochondrial F1-ATPase inhibited by AMP-PNP and ADP in the presence of thiophosphate. | | Descriptor: | ATP synthase subunit alpha, mitochondrial, ATP synthase subunit beta, ... | | Authors: | Bason, J.V, Montgomery, M.G, Leslie, A.G.W, Walker, J.E. | | Deposit date: | 2015-03-23 | | Release date: | 2015-05-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | How release of phosphate from mammalian F1-ATPase generates a rotary substep.
Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
8AN8
 | | Crystal structure of wild-type c-MET bound by compound 7. | | Descriptor: | 3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide, Hepatocyte growth factor receptor, SULFATE ION | | Authors: | Collie, G.W. | | Deposit date: | 2022-08-04 | | Release date: | 2022-08-31 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.394 Å) | | Cite: | Discovery of a selective c-MET inhibitor with a novel binding mode.
Bioorg.Med.Chem.Lett., 75, 2022
|
|
8ANS
 | | Crystal structure of D1228V c-MET bound by compound 1. | | Descriptor: | 3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide, GLYCEROL, Hepatocyte growth factor receptor | | Authors: | Collie, G.W. | | Deposit date: | 2022-08-05 | | Release date: | 2022-08-31 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Discovery of a selective c-MET inhibitor with a novel binding mode.
Bioorg.Med.Chem.Lett., 75, 2022
|
|
5A3E
 | |
7ZWV
 | | Crystal structure of human BCL6 BTB domain in complex with compound 17 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
|
|
5V56
 | | 2.9A XFEL structure of the multi-domain human smoothened receptor (with E194M mutation) in complex with TC114 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FLAVIN MONONUCLEOTIDE, N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide, ... | | Authors: | Zhang, X, Zhao, F, Wu, Y, Yang, J, Han, G.W, Zhao, S, Ishchenko, A, Ye, L, Lin, X, Ding, K, Dharmarajan, V, Griffin, P.R, Gati, C, Nelson, G, Hunter, M.S, Hanson, M.A, Cherezov, V, Stevens, R.C, Tan, W, Tao, H, Xu, F. | | Deposit date: | 2017-03-13 | | Release date: | 2017-05-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand.
Nat Commun, 8, 2017
|
|
7ZWO
 | | Crystal structure of human BCL6 BTB domain in complex with compound 2 | | Descriptor: | (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, ... | | Authors: | Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
|
|
