8HE8
 
 | | Human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | | Descriptor: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, GLYCEROL, Poly [ADP-ribose] polymerase 2 | | Authors: | Wang, X.Y, Xu, B.L, Zhou, J. | | Deposit date: | 2022-11-07 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Discovery of Quinazoline-2,4(1 H ,3 H )-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis.
J.Med.Chem., 66, 2023
|
|
7X88
 | |
5W0F
 | | CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
|
|
5W0L
 | | CREBBP Bromodomain in complex with Cpd10 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
|
|
7C43
 | |
7C4B
 | | The crystal structure of Trypanosoma brucei RNase D : UMP complex | | Descriptor: | CCHC-type domain-containing protein, MANGANESE (II) ION, URIDINE-5'-MONOPHOSPHATE, ... | | Authors: | Gao, Y.Q, Gan, J.H. | | Deposit date: | 2020-05-15 | | Release date: | 2021-04-07 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Structural basis for guide RNA trimming by RNase D ribonuclease in Trypanosoma brucei.
Nucleic Acids Res., 49, 2021
|
|
7C4C
 | | The crystal structure of Trypanosoma brucei RNase D : GMP complex | | Descriptor: | CCHC-type domain-containing protein, GUANOSINE-5'-MONOPHOSPHATE, MANGANESE (II) ION, ... | | Authors: | Gao, Y.Q, Gan, J.H. | | Deposit date: | 2020-05-15 | | Release date: | 2021-04-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.265 Å) | | Cite: | Structural basis for guide RNA trimming by RNase D ribonuclease in Trypanosoma brucei.
Nucleic Acids Res., 49, 2021
|
|
4L8I
 | | Crystal structure of RSV epitope scaffold FFL_005 | | Descriptor: | RSV epitope scaffold FFL_005 | | Authors: | Jardine, J, Correnti, C, Holmes, M.A, Strong, R.K, Schief, W.R. | | Deposit date: | 2013-06-17 | | Release date: | 2014-02-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Proof of principle for epitope-focused vaccine design.
Nature, 507, 2014
|
|
7C45
 | |
7C47
 | | The crystal structure of Trypanosoma brucei RNase D : CMP complex | | Descriptor: | CCHC-type domain-containing protein, CYTIDINE-5'-MONOPHOSPHATE, MANGANESE (II) ION, ... | | Authors: | Gao, Y.Q, Gan, J.H. | | Deposit date: | 2020-05-15 | | Release date: | 2021-04-07 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for guide RNA trimming by RNase D ribonuclease in Trypanosoma brucei.
Nucleic Acids Res., 49, 2021
|
|
7C42
 | |
7CKK
 | | Structural complex of FTO bound with Dac51 | | Descriptor: | 2-{[2,6-dichloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]amino}-N-hydroxybenzamide, Alpha-ketoglutarate-dependent dioxygenase FTO, N-OXALYLGLYCINE | | Authors: | Yang, C, Gan, J. | | Deposit date: | 2020-07-17 | | Release date: | 2021-07-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Tumors exploit FTO-mediated regulation of glycolytic metabolism to evade immune surveillance.
Cell Metab., 33, 2021
|
|
6LKA
 | | Crystal Structure of EV71-3C protease with a Novel Macrocyclic Compounds | | Descriptor: | 3C proteinase, ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide | | Authors: | Li, P, Wu, S.Q, Xiao, T.Y.C, Li, Y.L, Su, Z.M, Hao, F, Hu, G.P, Hu, J, Lin, F.S, Chen, X.S, Gu, Z.X, He, H.Y, Li, J, Chen, S.H. | | Deposit date: | 2019-12-18 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.033 Å) | | Cite: | Design, synthesis, and evaluation of a novel macrocyclic anti-EV71 agent.
Bioorg.Med.Chem., 28, 2020
|
|
8U31
 | | Crystal structure of PD-1 in complex with a Fab | | Descriptor: | Fab heavy chain, Fab light chain, GLYCEROL, ... | | Authors: | Sun, D, Masureel, M. | | Deposit date: | 2023-09-07 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Structure- and machine learning-guided engineering demonstrate that a non-canonical disulfide in an anti-PD-1 rabbit antibody does not impede antibody developability.
Mabs, 16, 2024
|
|
8U32
 | | Crystal structure of PD-1 in complex with a Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, Fab light chain, ... | | Authors: | Sun, D, Masureel, M. | | Deposit date: | 2023-09-07 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Structure- and machine learning-guided engineering demonstrate that a non-canonical disulfide in an anti-PD-1 rabbit antibody does not impede antibody developability.
Mabs, 16, 2024
|
|
3UDV
 | | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1C | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine, ACETATE ION | | Authors: | Shaw, G, Shi, G, Ji, X. | | Deposit date: | 2011-10-28 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties.
Bioorg.Med.Chem., 20, 2012
|
|
4NK5
 | |
5W0I
 | | CREBBP Bromodomain in complex with Cpd8 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
|
|
2FA9
 | | The crystal structure of Sar1[H79G]-GDP provides insight into the coat-controlled GTP hydrolysis in the disassembly of COP II | | Descriptor: | GTP-binding protein SAR1b, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Rao, Y, Huang, M, Yuan, C, Bian, C, Hou, X. | | Deposit date: | 2005-12-07 | | Release date: | 2006-09-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of Sar1[H79G]-GDP Which Provides Insight into the Coat-controlled GTP Hydrolysis in the Disassembly of COP II
Chin.J.Struct.Chem., 25, 2006
|
|
3EFH
 | |
2FY8
 | |
5W0Q
 | | CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide) | | Descriptor: | (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide, CREB-binding protein, SULFATE ION | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
|
|
7E17
 | | Structure of dimeric uPAR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Urokinase plasminogen activator surface receptor | | Authors: | Cai, Y, Huang, M. | | Deposit date: | 2021-02-01 | | Release date: | 2021-12-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Crystal structure and cellular functions of uPAR dimer
Nat Commun, 13, 2022
|
|
4N9G
 | |
4NK4
 | |
