6LHD
 
 | | Crystal structure of p53/BCL-xL fusion complex | | Descriptor: | ZINC ION, fusion protein of Bcl-2-like protein 1 and Isoform 6 of Cellular tumor antigen p53 | | Authors: | Wei, H, Chen, Y. | | Deposit date: | 2019-12-07 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.499 Å) | | Cite: | Structural insight into the molecular mechanism of p53-mediated mitochondrial apoptosis.
Nat Commun, 12, 2021
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7R0Q
 | | KRasG12C in complex with GDP and compound 3 | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ostermann, N. | | Deposit date: | 2022-02-02 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
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7R0M
 | | KRasG12C in complex with GDP and JDQ443 | | Descriptor: | 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostermann, N. | | Deposit date: | 2022-02-02 | | Release date: | 2022-04-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.611 Å) | | Cite: | Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
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7R0N
 | | KRasG12C in complex with GDP and compound 2 | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ostermann, N. | | Deposit date: | 2022-02-02 | | Release date: | 2022-04-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
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8H6T
 | | Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor | | Descriptor: | (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | Authors: | Ren, X. | | Deposit date: | 2022-10-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Acs Med.Chem.Lett., 14, 2023
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8H6P
 | | Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor | | Descriptor: | (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | Authors: | Ren, X. | | Deposit date: | 2022-10-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Acs Med.Chem.Lett., 14, 2023
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6L8L
 | | C-Src in complex with ibrutinib | | Descriptor: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Guo, M, Dai, S, Chen, L, Chen, Y. | | Deposit date: | 2019-11-06 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.888 Å) | | Cite: | Characterization of ibrutinib as a non-covalent inhibitor of SRC-family kinases.
Bioorg.Med.Chem.Lett., 34, 2020
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2I4U
 | | HIV-1 protease with TMC-126 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease | | Authors: | Hatada, M. | | Deposit date: | 2006-08-22 | | Release date: | 2007-08-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring.
J.Mol.Biol., 363, 2006
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1KVW
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1KVX
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2I4W
 | | HIV-1 protease WT with GS-8374 | | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | | Authors: | Hatada, M. | | Deposit date: | 2006-08-22 | | Release date: | 2007-08-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring.
J.Mol.Biol., 363, 2006
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2I4D
 | | Crystal structure of WT HIV-1 protease with GS-8373 | | Descriptor: | ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID, Protease | | Authors: | Hatada, M. | | Deposit date: | 2006-08-21 | | Release date: | 2007-08-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring.
J.Mol.Biol., 363, 2006
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2I4V
 | | HIV-1 protease I84V, L90M with TMC126 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease | | Authors: | Hatada, M. | | Deposit date: | 2006-08-22 | | Release date: | 2007-08-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring.
J.Mol.Biol., 363, 2006
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1KVY
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2I4X
 | | HIV-1 Protease I84V, L90M with GS-8374 | | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | | Authors: | Hatada, M. | | Deposit date: | 2006-08-22 | | Release date: | 2007-08-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring.
J.Mol.Biol., 363, 2006
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1MKT
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8HE7
 | | ADP-ribosyltransferase 1 (PARP1) 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, Poly [ADP-ribose] polymerase 1, processed C-terminus, ... | | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | | Deposit date: | 2022-11-07 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 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
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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
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8HT7
 | | The N-terminal region of Cdc6 specifically recognizes human DNA G-quadruplex | | Descriptor: | DNA (5'-D(*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*TP*GP*GP*G)-3'), GLN-ALA-GLN-ALA-THR-ILE-SER-PHE-PRO-LYS-ARG-LYS-LEU-SER-TRP | | Authors: | Liu, C, Zhu, G, Geng, Y, Xu, N. | | Deposit date: | 2022-12-20 | | Release date: | 2023-12-27 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The N-terminal region of Cdc6 specifically recognizes human DNA G-quadruplex.
Int.J.Biol.Macromol., 260, 2024
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5WXL
 | | Crystal structure of the Rrs1 and Rpf2 complex | | Descriptor: | Regulator of ribosome biosynthesis, Ribosome biogenesis protein RPF2 | | Authors: | Ye, K, Zheng, S. | | Deposit date: | 2017-01-07 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular architecture of the 90S small subunit pre-ribosome
Elife, 6, 2017
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4KNG
 | | Crystal structure of human LGR5-RSPO1-RNF43 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, E3 ubiquitin-protein ligase RNF43, Leucine-rich repeat-containing G-protein coupled receptor 5, ... | | Authors: | Chen, P.H, He, X. | | Deposit date: | 2013-05-09 | | Release date: | 2013-06-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The structural basis of R-spondin recognition by LGR5 and RNF43.
Genes Dev., 27, 2013
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5WWN
 | | Crystal structure of Tsr1 | | Descriptor: | Ribosome biogenesis protein TSR1, SULFATE ION | | Authors: | Ye, K, Wang, B. | | Deposit date: | 2017-01-03 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.805 Å) | | Cite: | Molecular architecture of the 90S small subunit pre-ribosome
Elife, 6, 2017
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5WXM
 | | Crystal structure of the Imp3 and Mpp10 complex | | Descriptor: | SULFATE ION, U3 small nucleolar RNA-associated protein MPP10, U3 small nucleolar ribonucleoprotein protein IMP3 | | Authors: | Ye, K, Zheng, S. | | Deposit date: | 2017-01-07 | | Release date: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (2.304 Å) | | Cite: | Molecular architecture of the 90S small subunit pre-ribosome
Elife, 6, 2017
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5WWO
 | | Crystal structure of Enp1 | | Descriptor: | Essential nuclear protein 1, Protein LTV1 | | Authors: | Ye, K, Zhang, W. | | Deposit date: | 2017-01-03 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular architecture of the 90S small subunit pre-ribosome
Elife, 6, 2017
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6XUK
 | | AbLIFT design 15 of Ab 1116NS19.9 | | Descriptor: | GLYCEROL, Heavy chain, Light chain, ... | | Authors: | Diskin, R, Borenstein-Katz, A. | | Deposit date: | 2020-01-20 | | Release date: | 2021-02-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Biomolecular Recognition of the Glycan Neoantigen CA19-9 by Distinct Antibodies.
J.Mol.Biol., 433, 2021
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