8BC9
 
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 24 | | Descriptor: | 1,2-ETHANEDIOL, N-hydroxybenzenesulfonamide, Pre-mRNA-processing-splicing factor 8, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BC8
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 18 | | Descriptor: | 1,2-ETHANEDIOL, 3-azanyl-4-oxidanyl-benzenesulfonamide, Pre-mRNA-processing-splicing factor 8, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCE
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 76 | | Descriptor: | 1,2-ETHANEDIOL, N-methoxybenzenesulfonamide, Pre-mRNA-processing-splicing factor 8, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCA
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 26 | | Descriptor: | 1,2-ETHANEDIOL, 3-azanyl-~{N}-methyl-4-(methylamino)benzenesulfonamide, GLYCEROL, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCF
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 78 | | Descriptor: | 1,2-ETHANEDIOL, Pre-mRNA-processing-splicing factor 8, U5 small nuclear ribonucleoprotein 200 kDa helicase, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCD
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8BCB
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 34 | | Descriptor: | 1,2-ETHANEDIOL, Pre-mRNA-processing-splicing factor 8, SULFANILAMIDE, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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6H6R
 | | Fragment Derived XIAP inhibitor | | Descriptor: | 2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2018-07-30 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660).
J. Med. Chem., 61, 2018
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6FLU
 | | Photorhabdus asymbiotica lectin (PHL) in complex with synthetic C-fucoside | | Descriptor: | (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol, CHLORIDE ION, Photorhabdus asymbitoca lectin PHL, ... | | Authors: | Houser, J, Jancarikova, G, Wimmerova, M. | | Deposit date: | 2018-01-28 | | Release date: | 2019-02-06 | | Last modified: | 2019-10-30 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fucosylated inhibitors of recently identified bangle lectin from Photorhabdus asymbiotica.
Sci Rep, 9, 2019
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6FR2
 | | Soluble epoxide hydrolase in complex with LK864 | | Descriptor: | 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | | Authors: | Kramer, J.S, Pogoryelov, D, Krasavin, M, Proschak, E. | | Deposit date: | 2018-02-15 | | Release date: | 2018-09-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.262 Å) | | Cite: | Discovery of polar spirocyclic orally bioavailable urea inhibitors of soluble epoxide hydrolase.
Bioorg. Chem., 80, 2018
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2H2Q
 | | Crystal structure of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate synthase | | Descriptor: | 2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Senkovich, O, Schormann, N, Chattopadhyay, D. | | Deposit date: | 2006-05-19 | | Release date: | 2008-04-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function.
Proteins, 73, 2008
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4FIV
 | | FIV PROTEASE COMPLEXED WITH AN INHIBITOR LP-130 | | Descriptor: | 4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL-PROPIONYLAMINO)-4-METHYL-PENTANOYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROPYL]-AMIDE, FELINE IMMUNODEFICIENCY VIRUS PROTEASE | | Authors: | Kervinen, J, Lubkowski, J, Zdanov, A, Wlodawer, A, Gustchina, A. | | Deposit date: | 1998-07-15 | | Release date: | 1999-01-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Toward a universal inhibitor of retroviral proteases: comparative analysis of the interactions of LP-130 complexed with proteases from HIV-1, FIV, and EIAV.
Protein Sci., 7, 1998
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4FYP
 | | Crystal Structure of Plant Vegetative Storage Protein | | Descriptor: | MAGNESIUM ION, Vegetative storage protein 1 | | Authors: | Chen, Y, Wei, J, Wang, M, Gong, W, Zhang, M. | | Deposit date: | 2012-07-05 | | Release date: | 2013-06-26 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The crystal structure of Arabidopsis VSP1 reveals the plant class C-like phosphatase structure of the DDDD superfamily of phosphohydrolases
Plos One, 7, 2012
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5G4Q
 | | H.pylori Beta clamp in complex with 5-chloroisatin | | Descriptor: | 5-chloro-1H-indole-2,3-dione, DNA POLYMERASE III SUBUNIT BETA | | Authors: | Pandey, P, Gourinath, S. | | Deposit date: | 2016-05-16 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Screening of E. coli beta-clamp Inhibitors Revealed that Few Inhibit Helicobacter pylori More Effectively: Structural and Functional Characterization.
Antibiotics (Basel), 7, 2018
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2Y6B
 | | Ascorbate Peroxidase R38K mutant | | Descriptor: | ASCORBATE PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Metcalfe, C.L, Efimov, I, Gumiero, A, Raven, E.L, Moody, P.C.E. | | Deposit date: | 2011-01-20 | | Release date: | 2011-10-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Proton Delivery to Ferryl Heme in a Heme Peroxidase: Enzymatic Use of the Grotthuss Mechanism.
J.Am.Chem.Soc., 133, 2011
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2Y7S
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4G2R
 | | Crystal Structure of the carboxyltransferase subunit of ACC (AccD6) in complex with inhibitor haloxyfop from Mycobacterium tuberculosis | | Descriptor: | (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid, AccD6, Carboxyltransferase beta-subunit of Acyl-CoA Carboxylase | | Authors: | Reddy, M.C.M, Bruning, J.B, Thurman, C, Sherekar, M, Valluru, S, Ehrenfeld, H, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2012-07-12 | | Release date: | 2014-02-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structure, Activity, and Inhibition of the Carboxyltransferase beta-Subunit of Acetyl Coenzyme A Carboxylase (AccD6) from Mycobacterium tuberculosis.
Antimicrob.Agents Chemother., 58, 2014
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4GK6
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316D
 | | Selectivity of F8-actinomycin D for RNA:DNA hybrids and its anti-leukemia activity | | Descriptor: | 8-FLUORO-ACTINOMYCIN D, DNA (5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3') | | Authors: | Takusagawa, F, Takusagawa, K.T, Carlson, R.G, Weaver, R.F. | | Deposit date: | 1997-03-05 | | Release date: | 1997-11-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Selectivity of F8-Actinomycin D for RNA:DNA Hybrids and its Anti-Leukemia Activity.
Bioorg.Med.Chem., 5, 1997
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5IKI
 | | CYP106A2 WITH SUBSTRATE ABIETIC ACID | | Descriptor: | Abietic acid, Cytochrome P450(MEG), PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Janocha, S, Carius, Y, Bernhardt, R, Lancaster, C.R.D. | | Deposit date: | 2016-03-03 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of CYP106A2 in Substrate-Free and Substrate-Bound Form.
Chembiochem, 17, 2016
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4HDT
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4HR3
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4HU1
 | | Crystal structure of human carbonic anhydrase isozyme XIII with the inhibitor. | | Descriptor: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 13, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2012-11-02 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.
Bioorg.Med.Chem., 21, 2013
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4HT0
 | | Crystal structure of human carbonic anhydrase isozyme II with the inhibitor. | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2012-10-31 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.
Bioorg.Med.Chem., 21, 2013
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4HT2
 | | Crystal structure of human carbonic anhydrase isozyme XII with the inhibitor. | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2012-10-31 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.
Bioorg.Med.Chem., 21, 2013
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