3ZBF
| Structure of Human ROS1 Kinase Domain in Complex with Crizotinib | Descriptor: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ROS | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | Deposit date: | 2012-11-08 | Release date: | 2013-06-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Acquired Resistance to Crizotinib from a Mutation in Cd74-Ros1 N.Engl.J.Med., 368, 2013
|
|
7JQ2
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI5 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2020-08-10 | Release date: | 2020-12-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
|
|
7JPY
| |
7JQ4
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI7 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2020-08-10 | Release date: | 2020-12-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
|
|
7JQ0
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI3 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2020-08-10 | Release date: | 2020-12-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
|
|
7JQ1
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI4 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2020-08-10 | Release date: | 2020-12-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
|
|
7JPZ
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI1 | Descriptor: | (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase | Authors: | Yang, K, Liu, W. | Deposit date: | 2020-08-10 | Release date: | 2020-12-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
|
|
7JQ5
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 | Descriptor: | 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE | Authors: | Yang, K, Liu, W. | Deposit date: | 2020-08-10 | Release date: | 2020-12-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
|
|
7JQ3
| Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI6 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2020-08-10 | Release date: | 2020-12-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
|
|
5DAB
| Crystal structure of FTO-IN115 | Descriptor: | 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent dioxygenase FTO, CHLORIDE ION, ... | Authors: | Chai, J, Zhou, B, Liu, W, Han, Z, Niu, T. | Deposit date: | 2015-08-19 | Release date: | 2016-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of FTO-IN115 To Be Published
|
|
5DTH
| |
4H33
| Crystal structure of a voltage-gated K+ channel pore module in a closed state in lipid membranes, tetragonal crystal form | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Lmo2059 protein, POTASSIUM ION | Authors: | Santos, J.S, Asmar-Rovira, G.A, Han, G.W, Liu, W, Syeda, R, Cherezov, V, Baker, K.A, Stevens, R.C, Montal, M. | Deposit date: | 2012-09-13 | Release date: | 2012-11-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal Structure of a Voltage-gated K+ Channel Pore Module in a Closed State in Lipid Membranes. J.Biol.Chem., 287, 2012
|
|
3OE0
| Crystal structure of the CXCR4 chemokine receptor in complex with a cyclic peptide antagonist CVX15 | Descriptor: | C-X-C chemokine receptor type 4, Lysozyme Chimera, Polyphemusin analog, ... | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | Deposit date: | 2010-08-12 | Release date: | 2010-10-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science, 330, 2010
|
|
3OE9
| Crystal structure of the chemokine CXCR4 receptor in complex with a small molecule antagonist IT1t in P1 spacegroup | Descriptor: | (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, Lysozyme Chimera | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | Deposit date: | 2010-08-12 | Release date: | 2010-10-27 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science, 330, 2010
|
|
3ODU
| The 2.5 A structure of the CXCR4 chemokine receptor in complex with small molecule antagonist IT1t | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, ... | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | Deposit date: | 2010-08-11 | Release date: | 2010-10-27 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science, 330, 2010
|
|
3OE6
| Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in I222 spacegroup | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, ... | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | Deposit date: | 2010-08-12 | Release date: | 2010-10-27 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science, 330, 2010
|
|
3OE8
| Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in P1 spacegroup | Descriptor: | (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, Lysozyme Chimera | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | Deposit date: | 2010-08-12 | Release date: | 2010-10-27 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science, 330, 2010
|
|
4IAR
| Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with ergotamine (PSI Community Target) | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera protein of human 5-hydroxytryptamine receptor 1B and E. Coli soluble cytochrome b562, Ergotamine | Authors: | Wang, C, Jiang, Y, Ma, J, Wu, H, Wacker, D, Katritch, V, Han, G.W, Liu, W, Huang, X, Vardy, E, McCorvy, J.D, Gao, X, Zhou, E.X, Melcher, K, Zhang, C, Bai, F, Yang, H, Yang, L, Jiang, H, Roth, B.L, Cherezov, V, Stevens, R.C, Xu, H.E, GPCR Network (GPCR) | Deposit date: | 2012-12-07 | Release date: | 2013-03-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis for molecular recognition at serotonin receptors. Science, 340, 2013
|
|
4IAQ
| Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with dihydroergotamine (PSI Community Target) | Descriptor: | Chimera protein of human 5-hydroxytryptamine receptor 1B and E. Coli soluble cytochrome b562, Dihydroergotamine | Authors: | Wang, C, Jiang, Y, Ma, J, Wu, H, Wacker, D, Katritch, V, Han, G.W, Liu, W, Huang, X, Vardy, E, McCorvy, J.D, Gao, X, Zhou, E.X, Melcher, K, Zhang, C, Bai, F, Yang, H, Yang, L, Jiang, H, Roth, B.L, Cherezov, V, Stevens, R.C, Xu, H.E, GPCR Network (GPCR) | Deposit date: | 2012-12-07 | Release date: | 2013-03-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis for molecular recognition at serotonin receptors. Science, 340, 2013
|
|
4IB4
| Crystal structure of the chimeric protein of 5-HT2B-BRIL in complex with ergotamine | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHOLESTEROL, ... | Authors: | Wacker, D, Wang, C, Katritch, V, Han, G.W, Huang, X, Vardy, E, McCorvy, J.D, Jiang, Y, Chu, M, Siu, F.Y, Liu, W, Xu, H.E, Cherezov, V, Roth, B.L, Stevens, R.C, GPCR Network (GPCR) | Deposit date: | 2012-12-07 | Release date: | 2013-03-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural features for functional selectivity at serotonin receptors. Science, 340, 2013
|
|
6ME2
| XFEL crystal structure of human melatonin receptor MT1 in complex with ramelteon | Descriptor: | DI(HYDROXYETHYL)ETHER, N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide, OLEIC ACID, ... | Authors: | 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. | Deposit date: | 2018-09-05 | Release date: | 2019-04-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis of ligand recognition at the human MT1melatonin receptor. Nature, 569, 2019
|
|
6ME4
| XFEL crystal structure of human melatonin receptor MT1 in complex with 2-iodomelatonin | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide, ... | Authors: | 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. | Deposit date: | 2018-09-05 | Release date: | 2019-04-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis of ligand recognition at the human MT1melatonin receptor. Nature, 569, 2019
|
|
5YPI
| Crystal structure of NDM-1 bound to hydrolyzed imipenem representing an EI1 complex | Descriptor: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Feng, H, Wang, D, Liu, W. | Deposit date: | 2017-11-01 | Release date: | 2018-02-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The mechanism of NDM-1-catalyzed carbapenem hydrolysis is distinct from that of penicillin or cephalosporin hydrolysis. Nat Commun, 8, 2017
|
|
5YPK
| Crystal structure of NDM-1 bound to hydrolyzed imipenem representing an EI2 complex | Descriptor: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid, CHLORIDE ION, Metallo-beta-lactamase NDM-1, ... | Authors: | Feng, H, Wang, D, Liu, W. | Deposit date: | 2017-11-02 | Release date: | 2018-02-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The mechanism of NDM-1-catalyzed carbapenem hydrolysis is distinct from that of penicillin or cephalosporin hydrolysis. Nat Commun, 8, 2017
|
|
6ME3
| XFEL crystal structure of human melatonin receptor MT1 in complex with 2-phenylmelatonin | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide, OLEIC ACID, ... | Authors: | 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. | Deposit date: | 2018-09-05 | Release date: | 2019-04-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis of ligand recognition at the human MT1melatonin receptor. Nature, 569, 2019
|
|