5V9T
 
 | | Crystal structure of selective pyrrolidine amide KDM5a inhibitor N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide (compound 48) | | Descriptor: | Lysine-specific demethylase 5A, N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide, NICKEL (II) ION, ... | | Authors: | Kiefer, J.R, Liang, J, Vinogradova, M. | | Deposit date: | 2017-03-23 | | Release date: | 2017-05-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5VBP
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH RO3280 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4, ... | | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | | Deposit date: | 2017-03-30 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
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1AVH
 | | CRYSTAL AND MOLECULAR STRUCTURE OF HUMAN ANNEXIN V AFTER REFINEMENT. IMPLICATIONS FOR STRUCTURE, MEMBRANE BINDING AND ION CHANNEL FORMATION OF THE ANNEXIN FAMILY OF PROTEINS | | Descriptor: | ANNEXIN V, CALCIUM ION, SULFATE ION | | Authors: | Huber, R, Berendes, R, Burger, A, Schneider, M, Karshikov, A, Luecke, H, Roemisch, J, Paques, E. | | Deposit date: | 1991-10-17 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal and molecular structure of human annexin V after refinement. Implications for structure, membrane binding and ion channel formation of the annexin family of proteins.
J.Mol.Biol., 223, 1992
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5UVW
 | | BRD4_Bromodomain1-A1376855 | | Descriptor: | Bromodomain-containing protein 4, N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide, SULFATE ION | | Authors: | Park, C.H. | | Deposit date: | 2017-02-20 | | Release date: | 2017-06-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | BRD4_Bromodomain1-A1376855
To Be Published
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5TA4
 | | Discovery of a Potent Cyclophilin Inhibitor (Compound 8) based on Structural Simplification of Sanglifehrin A | | Descriptor: | 18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A, SULFATE ION | | Authors: | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | | Deposit date: | 2016-09-09 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A.
J. Med. Chem., 60, 2017
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5TA6
 | | Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor. | | Descriptor: | 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK1, ZINC ION | | Authors: | Skene, R.J, Hosfield, D.J. | | Deposit date: | 2016-09-09 | | Release date: | 2017-02-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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1D6N
 | | TERNARY COMPLEX STRUCTURE OF HUMAN HGPRTASE, PRPP, MG2+, AND THE INHIBITOR HPP REVEALS THE INVOLVEMENT OF THE FLEXIBLE LOOP IN SUBSTRATE BINDING | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, 3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL, MAGNESIUM ION, ... | | Authors: | Balendiran, G.K. | | Deposit date: | 1999-10-14 | | Release date: | 1999-12-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Ternary complex structure of human HGPRTase, PRPP, Mg2+, and the inhibitor HPP reveals the involvement of the flexible loop in substrate binding.
Protein Sci., 8, 1999
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5TLW
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1ZR3
 | | Crystal structure of the macro-domain of human core histone variant macroH2A1.1 (form B) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, histone macroH2A1.1 | | Authors: | Kustatscher, G, Hothorn, M, Pugieux, C, Scheffzek, K, Ladurner, A.G. | | Deposit date: | 2005-05-19 | | Release date: | 2006-02-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Splicing regulates NAD metabolite binding to histone macroH2A.
Nat.Struct.Mol.Biol., 12, 2005
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1CKR
 | | HIGH RESOLUTION SOLUTION STRUCTURE OF THE HEAT SHOCK COGNATE-70 KD SUBSTRATE BINDING DOMAIN OBTAINED BY MULTIDIMENSIONAL NMR TECHNIQUES | | Descriptor: | HEAT SHOCK SUBSTRATE BINDING DOMAIN OF HSC-70 | | Authors: | Morshauser, R.C, Hu, W, Wang, H, Pang, Y, Flynn, G.C, Zuiderweg, E.R.P. | | Deposit date: | 1999-04-22 | | Release date: | 1999-04-30 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | High-resolution solution structure of the 18 kDa substrate-binding domain of the mammalian chaperone protein Hsc70.
J.Mol.Biol., 289, 1999
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5TEG
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1CWO
 | | HUMAN CYCLOPHILIN A COMPLEXED WITH THR2, LEU5, D-HIV8, LEU10 CYCLOSPORIN | | Descriptor: | CYCLOSPORIN C, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A | | Authors: | Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D. | | Deposit date: | 1998-06-05 | | Release date: | 1998-08-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Conformational Differences of an Immunosuppressant Peptolide in a Single Crystal and in a Crystal Complex with Human Cyclophilin A.
J.Mol.Biol., 283, 1998
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1XJL
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1A9N
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8EIH
 | | Cryo-EM structure of human DNMT3B homo-tetramer (form I) | | Descriptor: | DNA (cytosine-5)-methyltransferase 3B, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION | | Authors: | Lu, J.W, Song, J.K. | | Deposit date: | 2022-09-15 | | Release date: | 2023-09-20 | | Last modified: | 2024-04-03 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | Structural basis for the allosteric regulation and dynamic assembly of DNMT3B.
Nucleic Acids Res., 51, 2023
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8EII
 | | Cryo-EM structure of human DNMT3B homo-tetramer (form II) | | Descriptor: | DNA (cytosine-5)-methyltransferase 3B, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION | | Authors: | Lu, J.W, Song, J.K. | | Deposit date: | 2022-09-15 | | Release date: | 2023-09-20 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Structural basis for the allosteric regulation and dynamic assembly of DNMT3B.
Nucleic Acids Res., 51, 2023
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8EIK
 | | Cryo-EM structure of human DNMT3B homo-hexamer | | Descriptor: | DNA (cytosine-5)-methyltransferase 3B, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION | | Authors: | Lu, J.W, Song, J.K. | | Deposit date: | 2022-09-15 | | Release date: | 2023-09-20 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.19 Å) | | Cite: | Structural basis for the allosteric regulation and dynamic assembly of DNMT3B.
Nucleic Acids Res., 51, 2023
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8EIJ
 | | Cryo-EM structure of human DNMT3B homo-trimer | | Descriptor: | DNA (cytosine-5)-methyltransferase 3B, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION | | Authors: | Lu, J.W, Song, J.K. | | Deposit date: | 2022-09-15 | | Release date: | 2023-09-20 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.34 Å) | | Cite: | Structural basis for the allosteric regulation and dynamic assembly of DNMT3B.
Nucleic Acids Res., 51, 2023
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8F5Q
 | | Crystal structure of human PCNA in complex with the PIP box of FBH1 | | Descriptor: | F-box DNA helicase 1, Proliferating cell nuclear antigen | | Authors: | Liu, J, Chaves-Arquero, B, Wei, P, Tencer, H, Zhang, G, Blanco, F, Kutateladze, T. | | Deposit date: | 2022-11-15 | | Release date: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular insight into the PCNA-binding mode of FBH1.
Structure, 31, 2023
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5T2W
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1AIN
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1ZR5
 | | Crystal structure of the macro-domain of human core histone variant macroH2A1.2 | | Descriptor: | H2AFY protein | | Authors: | Kustatscher, G, Hothorn, M, Pugieux, C, Scheffzek, K, Ladurner, A.G. | | Deposit date: | 2005-05-19 | | Release date: | 2005-06-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Splicing regulates NAD metabolite binding to histone macroH2A.
Nat.Struct.Mol.Biol., 12, 2005
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8EWV
 | | DNA-encoded library (DEL)-enabled discovery of proximity inducing small molecules | | Descriptor: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | | Authors: | Schreiber, S.L, Shu, W, Ma, X, Michaud, G, Bonazzi, S, Berst, F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-10-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | DNA-encoded library-enabled discovery of proximity-inducing small molecules.
Nat.Chem.Biol., 20, 2024
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1CWJ
 | | HUMAN CYCLOPHILIN A COMPLEXED WITH 2-VAL 3-S-METHYL-SARCOSINE CYCLOSPORIN | | Descriptor: | CYCLOSPORIN D, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A | | Authors: | Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D. | | Deposit date: | 1998-05-25 | | Release date: | 1998-08-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A.
J.Mol.Biol., 283, 1998
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1ZXM
 | | Human Topo IIa ATPase/AMP-PNP | | Descriptor: | DNA topoisomerase II, alpha isozyme, MAGNESIUM ION, ... | | Authors: | Wei, H, Ruthenburg, A.J, Bechis, S.K, Verdine, G.L. | | Deposit date: | 2005-06-08 | | Release date: | 2005-08-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Nucleotide-dependent Domain Movement in the ATPase Domain of a Human Type IIA DNA Topoisomerase.
J.Biol.Chem., 280, 2005
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