2K39
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![BU of 2k39 by Molmil](/molmil-images/mine/2k39) | Recognition dynamics up to microseconds revealed from RDC derived ubiquitin ensemble in solution | Descriptor: | Ubiquitin | Authors: | Lange, O.F, Lakomek, N.A, Fares, C, Schroder, G, Walter, K, Becker, S, Meiler, J, Grubmuller, H, Griesinger, C, de Groot, B.L. | Deposit date: | 2008-04-25 | Release date: | 2008-06-24 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Recognition dynamics up to microseconds revealed from an RDC-derived ubiquitin ensemble in solution. Science, 320, 2008
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2LLE
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![BU of 2lle by Molmil](/molmil-images/mine/2lle) | Computational design of an eight-stranded (beta/alpha)-barrel from fragments of different folds | Descriptor: | Chemotaxis protein CheY, Imidazole glycerol phosphate synthase subunit HisF chimera | Authors: | Coles, M, Truffault, V, Eisenbeis, S, Proffitt, W, Meiler, J, Hocker, B. | Deposit date: | 2011-11-07 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Potential of fragment recombination for rational design of proteins. J.Am.Chem.Soc., 134, 2012
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5TQL
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![BU of 5tql by Molmil](/molmil-images/mine/5tql) | Crystal structure of TIM-Barrel protein HisF-C9S | Descriptor: | Imidazole glycerol phosphate synthase subunit HisF, PHOSPHATE ION | Authors: | Bender, B.J, Meiler, J. | Deposit date: | 2016-10-24 | Release date: | 2016-11-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Experimental and Computational Identification of Naive Binders to a TIM-Barrel Protein Scaffold To Be Published
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3MWL
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![BU of 3mwl by Molmil](/molmil-images/mine/3mwl) | Q28E mutant of HERA N-terminal RecA-like domain in complex with 8-OXOADENOSINE | Descriptor: | 6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one, Heat resistant RNA dependent ATPase, SULFATE ION | Authors: | Rudolph, M.G, Klostermeier, D. | Deposit date: | 2010-05-06 | Release date: | 2011-03-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Changing nucleotide specificity of the DEAD-box helicase Hera abrogates communication between the Q-motif and the P-loop. Biol.Chem., 392, 2011
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3MWJ
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![BU of 3mwj by Molmil](/molmil-images/mine/3mwj) | |
3MWK
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![BU of 3mwk by Molmil](/molmil-images/mine/3mwk) | Q28E mutant of HERA N-terminal RecA-like domain, complex with 8-oxo-AMP | Descriptor: | Heat resistant RNA dependent ATPase, SULFATE ION, [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate | Authors: | Rudolph, M.G, Klostermeier, D. | Deposit date: | 2010-05-06 | Release date: | 2011-03-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Changing nucleotide specificity of the DEAD-box helicase Hera abrogates communication between the Q-motif and the P-loop. Biol.Chem., 392, 2011
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3NBF
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![BU of 3nbf by Molmil](/molmil-images/mine/3nbf) | Q28E mutant of hera helicase N-terminal domain bound to 8-oxo-ADP | Descriptor: | Heat resistant RNA dependent ATPase, [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate, [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate | Authors: | Rudolph, M.G, Klostermeier, D. | Deposit date: | 2010-06-03 | Release date: | 2011-03-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Changing nucleotide specificity of the DEAD-box helicase Hera abrogates communication between the Q-motif and the P-loop. Biol.Chem., 392, 2011
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3NEJ
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![BU of 3nej by Molmil](/molmil-images/mine/3nej) | |
3OBR
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![BU of 3obr by Molmil](/molmil-images/mine/3obr) | |
3OBT
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![BU of 3obt by Molmil](/molmil-images/mine/3obt) | |
5O30
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![BU of 5o30 by Molmil](/molmil-images/mine/5o30) | |
5UFU
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![BU of 5ufu by Molmil](/molmil-images/mine/5ufu) | Structure of AMPK bound to activator | Descriptor: | 1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ... | Authors: | Calabrese, M.F, Kurumbail, R.G. | Deposit date: | 2017-01-05 | Release date: | 2017-05-17 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Activation of Skeletal Muscle AMPK Promotes Glucose Disposal and Glucose Lowering in Non-human Primates and Mice. Cell Metab., 25, 2017
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5MG2
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![BU of 5mg2 by Molmil](/molmil-images/mine/5mg2) | Crystal structure of the second bromodomain of human TAF1 in complex with BAY-299 chemical probe | Descriptor: | 1,2-ETHANEDIOL, 6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Transcription initiation factor TFIID subunit 1 | Authors: | Tallant, C, Bouche, L, Holton, S.J, Fedorov, O, Siejka, P, Picaud, S, Krojer, T, Srikannathasan, V, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hartung, I.V, Haendler, B, Muller, S, Huber, K.V.M, Structural Genomics Consortium (SGC) | Deposit date: | 2016-11-20 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains. J. Med. Chem., 60, 2017
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5V7U
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![BU of 5v7u by Molmil](/molmil-images/mine/5v7u) | |
6P9J
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![BU of 6p9j by Molmil](/molmil-images/mine/6p9j) | crystal structure of human anti staphylococcus aureus antibody STAU-229 Fab | Descriptor: | TRIS(HYDROXYETHYL)AMINOMETHANE, human anti staphylococcus aureus antibody STAU-229 Fab heavy chain, human anti staphylococcus aureus antibody STAU-229 Fab light chain | Authors: | Dong, J, Crowe, J.E. | Deposit date: | 2019-06-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Human V H 1-69 Gene-Encoded Human Monoclonal Antibodies against Staphylococcus aureus IsdB Use at Least Three Distinct Modes of Binding To Inhibit Bacterial Growth and Pathogenesis. Mbio, 10, 2019
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6P9I
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![BU of 6p9i by Molmil](/molmil-images/mine/6p9i) | crystal structure of human anti staphylococcus aureus antibody STAU-399 Fab | Descriptor: | human anti staphylococcus aureus antibody STAU-399 Fab heavy chain, human anti staphylococcus aureus antibody STAU-399 Fab light chain | Authors: | Dong, J, Crowe, J.E. | Deposit date: | 2019-06-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Human V H 1-69 Gene-Encoded Human Monoclonal Antibodies against Staphylococcus aureus IsdB Use at Least Three Distinct Modes of Binding To Inhibit Bacterial Growth and Pathogenesis. Mbio, 10, 2019
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6P9H
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![BU of 6p9h by Molmil](/molmil-images/mine/6p9h) | |
7U0C
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![BU of 7u0c by Molmil](/molmil-images/mine/7u0c) | Crystal structure of broadly neutralizing antibody HEPC3.4 | Descriptor: | HEPC3.4 Fab Heavy Chain, HEPC3.4 Fab Light Chain | Authors: | Flyak, A.I, Bjorkman, P.J. | Deposit date: | 2022-02-17 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Computational identification of HCV neutralizing antibodies with a common HCDR3 disulfide bond motif in the antibody repertoires of infected individuals. Nat Commun, 13, 2022
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7U0B
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![BU of 7u0b by Molmil](/molmil-images/mine/7u0b) | Crystal structure of broadly neutralizing antibody HEPC3.1 | Descriptor: | HEPC3.1 Fab Heavy Chain, HEPC3.1 Fab Light Chain | Authors: | Flyak, A.I, Bjorkman, P.J. | Deposit date: | 2022-02-17 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Computational identification of HCV neutralizing antibodies with a common HCDR3 disulfide bond motif in the antibody repertoires of infected individuals. Nat Commun, 13, 2022
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6S4A
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![BU of 6s4a by Molmil](/molmil-images/mine/6s4a) | Structure of human MTHFD2 in complex with TH9028 | Descriptor: | (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | Authors: | Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | Deposit date: | 2019-06-27 | Release date: | 2021-07-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress. Nat Cancer, 3, 2022
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6S4F
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![BU of 6s4f by Molmil](/molmil-images/mine/6s4f) | Structure of human MTHFD2 in complex with TH9619 | Descriptor: | (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid, ADENOSINE-5'-DIPHOSPHATE, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | Authors: | Scaletti, E.R, Gustafsson, R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | Deposit date: | 2019-06-27 | Release date: | 2021-07-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress. Nat Cancer, 3, 2022
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6S4E
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![BU of 6s4e by Molmil](/molmil-images/mine/6s4e) | Structure of human MTHFD2 in complex with TH7299 | Descriptor: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | Authors: | Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | Deposit date: | 2019-06-27 | Release date: | 2021-07-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress. Nat Cancer, 3, 2022
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8YRG
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![BU of 8yrg by Molmil](/molmil-images/mine/8yrg) | CryoEM structure of fospropofol-bound MRGPRX4-Gq complex | Descriptor: | Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Cao, C, Fay, J.F, Roth, B.L. | Deposit date: | 2024-03-21 | Release date: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.14 Å) | Cite: | MRGPRX4 mediates phospho-drug-associated pruritus in a humanized mouse model. Sci Transl Med, 16, 2024
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6WFN
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![BU of 6wfn by Molmil](/molmil-images/mine/6wfn) | Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4a) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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6WFK
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![BU of 6wfk by Molmil](/molmil-images/mine/6wfk) | Crystal structure of human Naa50 in complex with CoA and an inhibitor (compound 4a) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, COENZYME A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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