1KVH
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![BU of 1kvh by Molmil](/molmil-images/mine/1kvh) | NCSi-gb-bulge-DNA complex induced formation of a DNA bulge structure by a molecular wedge ligand-post-activated neocarzinostatin chromophore | Descriptor: | 5'-D(*CP*CP*CP*GP*AP*TP*GP*C)-3', 5'-D(*GP*CP*AP*AP*TP*TP*CP*GP*GP*G)-3', SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]] | Authors: | Gao, X, Stassinopoulos, A, Ji, J, Kwon, Y, Bare, S, Goldberg, I.H. | Deposit date: | 2002-01-26 | Release date: | 2002-06-19 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Induced formation of a DNA bulge structure by a molecular wedge ligand-postactivated neocarzinostatin chromophore. Biochemistry, 41, 2002
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4WJA
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![BU of 4wja by Molmil](/molmil-images/mine/4wja) | Crystal Structure of PAXX | Descriptor: | Uncharacterized protein C9orf142 | Authors: | Xing, M, Yang, M, Huo, W, Feng, F, Wei, L, Ning, S, Yan, Z, Li, W, Wang, Q, Hou, M, Dong, C, Guo, R, Gao, G, Ji, J, Lan, L, Liang, H, Xu, D. | Deposit date: | 2014-09-29 | Release date: | 2015-03-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Interactome analysis identifies a new paralogue of XRCC4 in non-homologous end joining DNA repair pathway. Nat Commun, 6, 2015
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2NEO
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![BU of 2neo by Molmil](/molmil-images/mine/2neo) | SOLUTION NMR STRUCTURE OF A TWO-BASE DNA BULGE COMPLEXED WITH AN ENEDIYNE CLEAVING ANALOG, 11 STRUCTURES | Descriptor: | DNA (5'-D(*CP*CP*CP*GP*AP*TP*GP*CP*PGE*GP*CP*AP*AP*TP*TP*CP*GP*GP*G)-3'), SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]] | Authors: | Stassinopoulos, A, Ji, J, Gao, X, Goldberg, I.H. | Deposit date: | 1997-06-19 | Release date: | 1998-01-28 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of a two-base DNA bulge complexed with an enediyne cleaving analog. Science, 272, 1996
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7LHB
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![BU of 7lhb by Molmil](/molmil-images/mine/7lhb) | Crystal structure of Bcl-2 in complex with prodrug ABBV-167 | Descriptor: | Apoptosis regulator Bcl-2, Phosphoric acid mono-[5-(5-{4-[2-(4-chloro-phenyl)-4,4-dimethyl-cyclohex-1-enylmethyl]-piperazin-1-yl}-2-{3-nitro-4-[(tetrahydro-pyran-4-ylmethyl)-amino]-benzenesulfonylaminocarbonyl}-phenoxy)-pyrrolo[2,3-b]pyridin-7-ylmethyl] ester | Authors: | Judge, R.A, Salem, A.H. | Deposit date: | 2021-01-21 | Release date: | 2021-04-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.068 Å) | Cite: | Expanding the Repertoire for "Large Small Molecules": Prodrug ABBV-167 Efficiently Converts to Venetoclax with Reduced Food Effect in Healthy Volunteers. Mol.Cancer Ther., 20, 2021
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5VFC
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![BU of 5vfc by Molmil](/molmil-images/mine/5vfc) | WDR5 bound to inhibitor MM-589 | Descriptor: | 1,2-ETHANEDIOL, N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide, SULFATE ION, ... | Authors: | Stuckey, J.A. | Deposit date: | 2017-04-07 | Release date: | 2017-06-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Discovery of a Highly Potent, Cell-Permeable Macrocyclic Peptidomimetic (MM-589) Targeting the WD Repeat Domain 5 Protein (WDR5)-Mixed Lineage Leukemia (MLL) Protein-Protein Interaction. J. Med. Chem., 60, 2017
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5JZV
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![BU of 5jzv by Molmil](/molmil-images/mine/5jzv) | The structure of D77G hCINAP-ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Adenylate kinase isoenzyme 6 | Authors: | Liu, Y, Yang, Z, Yang, Y, Cai, X, Zheng, X. | Deposit date: | 2016-05-17 | Release date: | 2016-08-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | The ATPase hCINAP regulates 18S rRNA processing and is essential for embryogenesis and tumour growth. Nat Commun, 7, 2016
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4GMB
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![BU of 4gmb by Molmil](/molmil-images/mine/4gmb) | Crystal structure of human WD repeat domain 5 with compound MM-402 | Descriptor: | MM-402, WD repeat-containing protein 5 | Authors: | Karatas, H, Townsend, E.C, Chen, Y, Bernard, D, Cao, F, Liu, L, Lei, M, Dou, Y, Wang, S. | Deposit date: | 2012-08-15 | Release date: | 2014-02-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.781 Å) | Cite: | Discovery of a Highly Potent, Cell-Permeable Macrocyclic Peptidomimetic (MM-589) Targeting the WD Repeat Domain 5 Protein (WDR5)-Mixed Lineage Leukemia (MLL) Protein-Protein Interaction. J.Med.Chem., 60, 2017
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4RL1
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![BU of 4rl1 by Molmil](/molmil-images/mine/4rl1) | |
7LVA
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![BU of 7lva by Molmil](/molmil-images/mine/7lva) | Solution structure of the HIV-1 PBS-segment | Descriptor: | RNA (103-MER) | Authors: | Heng, X, Song, Z. | Deposit date: | 2021-02-24 | Release date: | 2021-03-17 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR, SOLUTION SCATTERING | Cite: | The three-way junction structure of the HIV-1 PBS-segment binds host enzyme important for viral infectivity. Nucleic Acids Res., 49, 2021
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5TUQ
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![BU of 5tuq by Molmil](/molmil-images/mine/5tuq) | Crystal Structure of a 6-Cyclohexylmethyl-3-hydroxypyrimidine-2,4-dione Inhibitor in Complex with HIV Reverse Transcriptase | Descriptor: | 1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione, HIV-1 REVERSE TRANSCRIPTASE, MAGNESIUM ION | Authors: | Kirby, K.A, Sarafianos, S.G. | Deposit date: | 2016-11-07 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.705 Å) | Cite: | 6-Cyclohexylmethyl-3-hydroxypyrimidine-2,4-dione as an inhibitor scaffold of HIV reverase transcriptase: Impacts of the 3-OH on inhibiting RNase H and polymerase. Eur J Med Chem, 128, 2017
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6ABO
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![BU of 6abo by Molmil](/molmil-images/mine/6abo) | human XRCC4 and IFFO1 complex | Descriptor: | DNA repair protein XRCC4, GLYCEROL, Intermediate filament family orphan 1, ... | Authors: | Li, J, Liu, L, Liang, H, Liu, Y, Xu, D. | Deposit date: | 2018-07-23 | Release date: | 2019-07-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | The nucleoskeleton protein IFFO1 immobilizes broken DNA and suppresses chromosome translocation during tumorigenesis. Nat.Cell Biol., 21, 2019
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4R5Y
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![BU of 4r5y by Molmil](/molmil-images/mine/4r5y) | The complex structure of Braf V600E kinase domain with a novel Braf inhibitor | Descriptor: | 5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one, Serine/threonine-protein kinase B-raf | Authors: | Feng, Y, Peng, H, Zhang, Y, Liu, Y, Wei, M. | Deposit date: | 2014-08-22 | Release date: | 2016-02-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | BGB-283, a Novel RAF Kinase and EGFR Inhibitor, Displays Potent Antitumor Activity in BRAF-Mutated Colorectal Cancers. Mol.Cancer Ther., 14, 2015
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2OEY
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![BU of 2oey by Molmil](/molmil-images/mine/2oey) | Solution Structure of a Designed Spirocyclic Helical Ligand Binding at a Two-Base Bulge Site in DNA | Descriptor: | (1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]NAPHTHALEN]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D-GALACTOPYRANOSIDE, DNA (25-MER) | Authors: | Zhang, N, Lin, Y, Xiao, Z, Jones, G.B, Goldberg, I.H. | Deposit date: | 2007-01-01 | Release date: | 2007-04-10 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Solution Structure of a Designed Spirocyclic Helical Ligand Binding at a Two-Base Bulge Site in DNA. Biochemistry, 46, 2007
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8DKQ
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![BU of 8dkq by Molmil](/molmil-images/mine/8dkq) | |
8DKP
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![BU of 8dkp by Molmil](/molmil-images/mine/8dkp) | |
8DKO
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![BU of 8dko by Molmil](/molmil-images/mine/8dko) | |
8G21
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![BU of 8g21 by Molmil](/molmil-images/mine/8g21) | |
8TCV
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![BU of 8tcv by Molmil](/molmil-images/mine/8tcv) | Structure of PYCR1 complexed with 4-bromobenzene-1,3-dicarboxylic acid | Descriptor: | 4-bromobenzene-1,3-dicarboxylic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | Authors: | Tanner, J.J, Meeks, K.R. | Deposit date: | 2023-07-02 | Release date: | 2024-03-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024
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8TCW
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![BU of 8tcw by Molmil](/molmil-images/mine/8tcw) | |
8TCX
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![BU of 8tcx by Molmil](/molmil-images/mine/8tcx) | Structure of PYCR1 complexed with 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid | Descriptor: | 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | Authors: | Tanner, J.J, Meeks, K.R. | Deposit date: | 2023-07-02 | Release date: | 2024-03-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024
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8TCU
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![BU of 8tcu by Molmil](/molmil-images/mine/8tcu) | |
8TD1
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![BU of 8td1 by Molmil](/molmil-images/mine/8td1) | |
8TCZ
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![BU of 8tcz by Molmil](/molmil-images/mine/8tcz) | |
8TCY
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![BU of 8tcy by Molmil](/molmil-images/mine/8tcy) | Structure of PYCR1 complexed with 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid | Descriptor: | 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid, DI(HYDROXYETHYL)ETHER, Pyrroline-5-carboxylate reductase 1, ... | Authors: | Tanner, J.J, Meeks, K.R. | Deposit date: | 2023-07-02 | Release date: | 2024-03-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024
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8TD0
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![BU of 8td0 by Molmil](/molmil-images/mine/8td0) | Structure of PYCR1 complexed with 5-oxo-7a-phenyl-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid | Descriptor: | (3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | Authors: | Tanner, J.J, Meeks, K.R. | Deposit date: | 2023-07-02 | Release date: | 2024-03-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024
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