3CL9
 
 | | Structure of bifunctional TcDHFR-TS in complex with MTX | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase (DHFR-TS), ... | | Authors: | Schormann, N, Senkovich, O, Chattopadhyay, D. | | Deposit date: | 2008-03-18 | | Release date: | 2009-01-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.3 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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3CLB
 | | Structure of bifunctional TcDHFR-TS in complex with TMQ | | Descriptor: | 1,2-ETHANEDIOL, DHFR-TS, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Schormann, N, Senkovich, O, Chattopadhyay, D. | | Deposit date: | 2008-03-18 | | Release date: | 2009-01-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3 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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3DC1
 | | Crystal structure of kynurenine aminotransferase II complex with alpha-ketoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, GLYCEROL, Kynurenine/alpha-aminoadipate aminotransferase mitochondrial | | Authors: | Han, Q, Cai, T, Tagle, D.A, Robinson, H, Li, J. | | Deposit date: | 2008-06-03 | | Release date: | 2008-07-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Substrate specificity and structure of human aminoadipate aminotransferase/kynurenine aminotransferase II
Biosci.Rep., 28, 2008
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3FL5
 | | Protein kinase CK2 in complex with the inhibitor Quinalizarin | | Descriptor: | 1,2,5,8-tetrahydroxyanthracene-9,10-dione, Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER | | Authors: | Mazzorana, M, Franchin, C, Battistutta, R. | | Deposit date: | 2008-12-18 | | Release date: | 2009-08-18 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Quinalizarin as a potent, selective and cell-permeable inhibitor of protein kinase CK2
Biochem.J., 421, 2009
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3FV7
 | | OXA-24 beta-lactamase complex with SA4-44 inhibitor | | Descriptor: | (2S)-2-[[2-methanoyl-7-(methoxycarbonylamino)indolizin-3-yl]amino]-3-methyl-3-sulfino-butanoic acid, Beta-lactamase OXA-24 | | Authors: | Bou, G, Santillana, E, Sheri, A, Beceiro, A, Sampson, J.M, Kalp, M, Bethel, C.R, Distler, A.M, Drawz, S.M, Pagadala, S.R, Van den Akker, F, Bonomo, R.A, Romero, A, Buynak, J.D. | | Deposit date: | 2009-01-15 | | Release date: | 2010-02-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, synthesis, and crystal structures of 6-alkylidene-2'-substituted penicillanic acid sulfones as potent inhibitors of Acinetobacter baumannii OXA-24 carbapenemase.
J.Am.Chem.Soc., 132, 2010
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3FYD
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7ZMJ
 | | SFX structure of dye-type peroxidase DtpB R243A variant in the ferric state | | Descriptor: | MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE, Putative dye-decolorizing peroxidase (DyP), ... | | Authors: | Lucic, M, Worrall, J.A.R, Hough, M.A, Shilova, A, Axford, D.A, Owen, R.L, Tosha, T, Sugimoto, H, Owada, S. | | Deposit date: | 2022-04-19 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Serial Femtosecond Crystallography Reveals the Role of Water in the One- or Two-Electron Redox Chemistry of Compound I in the Catalytic Cycle of the B-Type Dye-Decolorizing Peroxidase DtpB.
Acs Catalysis, 12, 2022
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6FHY
 | | Photorhabdus asymbiotica lectin (PHL) in complex with synthetic C-fucoside | | Descriptor: | (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Houser, J, Jancarikova, G, Wimmerova, M. | | Deposit date: | 2018-01-16 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fucosylated inhibitors of recently identified bangle lectin from Photorhabdus asymbiotica.
Sci Rep, 9, 2019
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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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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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5FVE
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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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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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8BCC
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 39 | | Descriptor: | 1,2-ETHANEDIOL, 3-oxidanylbenzenesulfonamide, 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 (2.35 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8B48
 | | Structure of Lentithecium fluviatile carbohydrate esterase from the CE15 family (LfCE15C) | | Descriptor: | Carbohydrate esterase family 15 protein, FORMIC ACID, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scholzen, K, Mazurkewich, S, Poulsen, J.C.N, Larsbrink, J, Lo Leggio, L. | | Deposit date: | 2022-09-20 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural and functional investigation of a fungal member of carbohydrate esterase family 15 with potential specificity for rare xylans.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCH
 | | Human Brr2 Helicase Region in complex with Sulfaguanidine | | Descriptor: | 1-(4-aminophenyl)sulfonylguanidine, 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 (2.87 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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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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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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8BCG
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 86 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-~{N}-methoxy-~{N}-methyl-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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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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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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6FHX
 | | 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~{R})-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol, CHLORIDE ION, Lectin PHL, ... | | Authors: | Houser, J, Jancarikova, G, Wimmerova, M. | | Deposit date: | 2018-01-16 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.34 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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