8H51
 
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-11 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
|
|
8H57
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) A193P Mutant in Complex with Inhibitor Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-12 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
|
|
8H82
 | | Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (E166V) in complex with protease inhibitor Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-21 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
|
|
3UO8
 | | Crystal structure of the MALT1 paracaspase (P1 form) | | Descriptor: | Mucosa-associated lymphoid tissue lymphoma translocation protein 1, Z-Val-Arg-Pro-DL-Arg-fluoromethylketone | | Authors: | Jeffrey, P.D, Yu, J.W, Shi, Y. | | Deposit date: | 2011-11-16 | | Release date: | 2011-12-21 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the mucosa-associated lymphoid tissue lymphoma translocation 1 (MALT1) paracaspase region.
Proc.Natl.Acad.Sci.USA, 108, 2011
|
|
3UOA
 | | Crystal structure of the MALT1 paracaspase (P21 form) | | Descriptor: | MAGNESIUM ION, Mucosa-associated lymphoid tissue lymphoma translocation protein 1, Z-Val-Arg-Pro-DL-Arg-fluoromethylketone | | Authors: | Jeffrey, P.D, Yu, J.W, Shi, Y. | | Deposit date: | 2011-11-16 | | Release date: | 2011-12-21 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of the mucosa-associated lymphoid tissue lymphoma translocation 1 (MALT1) paracaspase region.
Proc.Natl.Acad.Sci.USA, 108, 2011
|
|
3V86
 | |
4QQN
 | | Protein arginine methyltransferase 3 in complex with compound MTV044246 | | Descriptor: | 1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea, CHLORIDE ION, GLYCEROL, ... | | Authors: | Dong, A, Dobrovetsky, E, Tempel, W, He, H, Zhao, K, Smil, D, Landon, M, Luo, X, Chen, Z, Dai, M, Yu, Z, Lin, Y, Zhang, H, Zhao, K, Schapira, M, Brown, P.J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-27 | | Release date: | 2014-09-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery of Potent and Selective Allosteric Inhibitors of Protein Arginine Methyltransferase 3 (PRMT3).
J. Med. Chem., 61, 2018
|
|
2ICA
 | | CD11a (LFA1) I-domain complexed with BMS-587101 aka 5-[(5S, 9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro [4.4]non-7-yl]methyl]-3-thiophenecarboxylicacid | | Descriptor: | 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]-3-THIOPHENECARBOXYLICACID, Integrin alpha-L | | Authors: | Sheriff, S, Einspahr, H. | | Deposit date: | 2006-09-12 | | Release date: | 2006-12-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Discovery and Development of 5-[(5S,9R)-9- (4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1- methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non- 7-yl-methyl]-3-thiophenecarboxylic acid (BMS-587101)-A Small Molecule Antagonist Leukocyte Function Associated Antigen-1.
J.Med.Chem., 49, 2006
|
|
8HBK
 | | The crystal structure of SARS-CoV-2 3CL protease in complex with Ensitrelvir | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Lin, M. | | Deposit date: | 2022-10-29 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
|
|
3GZN
 | | Structure of NEDD8-activating enzyme in complex with NEDD8 and MLN4924 | | Descriptor: | NEDD8, NEDD8-activating enzyme E1 catalytic subunit, NEDD8-activating enzyme E1 regulatory subunit, ... | | Authors: | Sintchak, M.D. | | Deposit date: | 2009-04-07 | | Release date: | 2010-02-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Substrate-assisted inhibition of ubiquitin-like protein-activating enzymes: the NEDD8 E1 inhibitor MLN4924 forms a NEDD8-AMP mimetic in situ.
Mol.Cell, 37, 2010
|
|
3H4N
 | | PpcD, A cytochrome c7 from Geobacter sulfurreducens | | Descriptor: | Cytochrome c7, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Pokkuluri, P.R, Schiffer, M. | | Deposit date: | 2009-04-20 | | Release date: | 2009-12-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural characterization of a family of cytochromes c(7) involved in Fe(III) respiration by Geobacter sulfurreducens.
Biochim.Biophys.Acta, 1797, 2010
|
|
3H33
 | | PpcC, A cytochrome c7 from Geobacter sulfurreducens | | Descriptor: | Cytochrome c7, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Pokkuluri, P.R, Schiffer, M. | | Deposit date: | 2009-04-15 | | Release date: | 2009-12-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural characterization of a family of cytochromes c(7) involved in Fe(III) respiration by Geobacter sulfurreducens.
Biochim.Biophys.Acta, 1797, 2010
|
|
3H34
 | | PpcE, A cytochrome c7 from Geobacter sulfurreducens | | Descriptor: | Cytochrome c7, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Pokkuluri, P.R, Schiffer, M. | | Deposit date: | 2009-04-15 | | Release date: | 2009-12-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural characterization of a family of cytochromes c(7) involved in Fe(III) respiration by Geobacter sulfurreducens.
Biochim.Biophys.Acta, 1797, 2010
|
|
2GVF
 | | HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021 | | Descriptor: | (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE, Polyprotein, ZINC ION, ... | | Authors: | Arasappan, A, Njoroge, F.G, Chen, K.X, Venkatraman, S, Parekh, T.N, Gu, H, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V, Girijavallabhan, V. | | Deposit date: | 2006-05-02 | | Release date: | 2007-01-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.
Bioorg.Med.Chem.Lett., 16, 2006
|
|
4HXX
 | | Pyridinylpyrimidines selectively inhibit human methionine aminopeptidase-1 | | Descriptor: | (1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine, COBALT (II) ION, Methionine aminopeptidase 1, ... | | Authors: | Gabelli, S.B, Zhang, F, Liu, J, Amzel, L.M. | | Deposit date: | 2012-11-12 | | Release date: | 2013-04-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Pyridinylpyrimidines selectively inhibit human methionine aminopeptidase-1.
Bioorg.Med.Chem., 21, 2013
|
|
6DB3
 | | JAK3 with Cyanamide CP23 | | Descriptor: | Tyrosine-protein kinase JAK3, [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-02 | | Release date: | 2018-11-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
|
|
6DUD
 | | JAK3 with cyanamide CP12 | | Descriptor: | N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, SULFATE ION, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-06-20 | | Release date: | 2018-11-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
|
|
6DB4
 | | JAK3 with Cyanamide CP34 | | Descriptor: | N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-02 | | Release date: | 2018-11-28 | | Last modified: | 2019-05-01 | | Method: | X-RAY DIFFRACTION (1.662 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
|
|
6DA4
 | | JAK3 with Cyanamide CP10 | | Descriptor: | (Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-01 | | Release date: | 2018-11-28 | | Last modified: | 2019-05-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
|
|
6UXU
 | |
4R99
 | | Crystal structure of a uricase from Bacillus fastidious | | Descriptor: | SULFATE ION, Uricase | | Authors: | Feng, J, Wang, L, Liu, H.B, Liu, L, Liao, F. | | Deposit date: | 2014-09-03 | | Release date: | 2015-05-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of Bacillus fastidious uricase reveals an unexpected folding of the C-terminus residues crucial for thermostability under physiological conditions.
Appl.Microbiol.Biotechnol., 99, 2015
|
|
4R8X
 | | Crystal structure of a uricase from Bacillus fastidious | | Descriptor: | Uricase | | Authors: | Feng, J, Wang, L, Liu, H.B, Liu, L, Liao, F. | | Deposit date: | 2014-09-03 | | Release date: | 2015-05-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | Crystal structure of Bacillus fastidious uricase reveals an unexpected folding of the C-terminus residues crucial for thermostability under physiological conditions.
Appl.Microbiol.Biotechnol., 99, 2015
|
|
7E5Y
 | | Molecular basis for neutralizing antibody 2B11 targeting SARS-CoV-2 RBD | | Descriptor: | 2B11 Fab Heavy chain, 2B11 Fab Light chain, Spike protein S1 | | Authors: | Wu, H, Yu, F, Wang, Q.S, Zhou, H, Wang, W.W, Zhao, T, Pan, Y.B, Yang, X.M. | | Deposit date: | 2021-02-21 | | Release date: | 2021-06-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.59 Å) | | Cite: | Screening of potent neutralizing antibodies against SARS-CoV-2 using convalescent patients-derived phage-display libraries.
Cell Discov, 7, 2021
|
|
6IOJ
 | |
6IO4
 | |
