6A23
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![BU of 6a23 by Molmil](/molmil-images/mine/6a23) | Mandelate oxidase mutant-Y128F with the N5-benzyl-FMN adduct | Descriptor: | 1-[5-(benzenecarbonyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol, 4-hydroxymandelate oxidase, BENZOYL-FORMIC ACID, ... | Authors: | Li, T.L, Lin, K.H. | Deposit date: | 2018-06-08 | Release date: | 2019-06-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | The flavin mononucleotide cofactor in alpha-hydroxyacid oxidases exerts its electrophilic/nucleophilic duality in control of the substrate-oxidation level. Acta Crystallogr D Struct Biol, 75, 2019
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6DUV
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![BU of 6duv by Molmil](/molmil-images/mine/6duv) | Crystal structure of the second bromodomain of human BRD4 in complex with MS417 inhibitor | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate | Authors: | Babault, N, Zhou, M.M. | Deposit date: | 2018-06-22 | Release date: | 2019-06-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Role of Bound Water Molecules in Differential Recognition of Di-Acetylated Histone Peptides by the BRD4 Bromodomains To be published
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6WMQ
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![BU of 6wmq by Molmil](/molmil-images/mine/6wmq) | |
6DWI
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![BU of 6dwi by Molmil](/molmil-images/mine/6dwi) | |
6R3C
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![BU of 6r3c by Molmil](/molmil-images/mine/6r3c) | |
8BEY
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![BU of 8bey by Molmil](/molmil-images/mine/8bey) | Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein at pH 7 | Descriptor: | Cry49Aa protein | Authors: | Williamson, L.J, Rizkallah, P.J, Berry, C, Oberthur, D, Galchenkova, M, Yefanov, O, Bean, R. | Deposit date: | 2022-10-22 | Release date: | 2023-11-01 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein elucidated from natural crystals using MHz-SFX. Proc.Natl.Acad.Sci.USA, 120, 2023
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6WMS
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8JV8
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![BU of 8jv8 by Molmil](/molmil-images/mine/8jv8) | Cryo-EM structure of the panda P2X7 receptor in complex with PPNDS | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid, P2X purinoceptor | Authors: | Sheng, D, Hattori, M. | Deposit date: | 2023-06-27 | Release date: | 2023-11-29 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.34 Å) | Cite: | Structural insights into the orthosteric inhibition of P2X receptors by non-ATP analog antagonists. Elife, 12, 2024
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5HEZ
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![BU of 5hez by Molmil](/molmil-images/mine/5hez) | JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 | Descriptor: | CHLORIDE ION, N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide, Tyrosine-protein kinase JAK2, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2016-01-06 | Release date: | 2016-11-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Resolving TYK2 locus genotype-to-phenotype differences in autoimmunity. Sci Transl Med, 8, 2016
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8BEX
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![BU of 8bex by Molmil](/molmil-images/mine/8bex) | Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein at pH 3 | Descriptor: | Cry49Aa protein | Authors: | Williamson, L.J, Rizkallah, P.J, Berry, C, Oberthur, D, Galchenkova, M, Yefanov, O, Bean, R. | Deposit date: | 2022-10-22 | Release date: | 2023-11-01 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein elucidated from natural crystals using MHz-SFX. Proc.Natl.Acad.Sci.USA, 120, 2023
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8BEZ
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![BU of 8bez by Molmil](/molmil-images/mine/8bez) | Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein at pH 11 | Descriptor: | Cry49Aa protein | Authors: | Williamson, L.J, Rizkallah, P.J, Berry, C, Oberthur, D, Galchenkova, M, Yefanov, O, Bean, R. | Deposit date: | 2022-10-22 | Release date: | 2023-11-01 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure of the Lysinibacillus sphaericus Tpp49Aa1 pesticidal protein elucidated from natural crystals using MHz-SFX. Proc.Natl.Acad.Sci.USA, 120, 2023
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5HG1
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![BU of 5hg1 by Molmil](/molmil-images/mine/5hg1) | Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine | Descriptor: | 2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose, 6-O-phosphono-beta-D-glucopyranose, CITRATE ANION, ... | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | Deposit date: | 2016-01-07 | Release date: | 2016-03-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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2YND
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![BU of 2ynd by Molmil](/molmil-images/mine/2ynd) | Plasmodium vivax N-myristoyltransferase in complex with a pyrazole sulphonamide inhibitor. | Descriptor: | 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, 2-oxopentadecyl-CoA, CHLORIDE ION, ... | Authors: | Wright, M.H, Clough, B, Rackham, M.D, Brannigan, J.A, Grainger, M, Bottrill, A.R, Heal, W.P, Broncel, M, Serwa, R.A, Mann, D, Leatherbarrow, R.J, Wilkinson, A.J, Holder, A.A, Tate, E.W. | Deposit date: | 2012-10-13 | Release date: | 2014-01-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Validation of N-Myristoyltransferase as an Antimalarial Drug Target Using an Integrated Chemical Biology Approach. Nat.Chem., 6, 2014
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7P3V
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![BU of 7p3v by Molmil](/molmil-images/mine/7p3v) | B-Raf V600E structure bound to a new inhibitor | Descriptor: | Serine/threonine-protein kinase B-raf, ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide | Authors: | Schneider, M, Gelin, M, Cohen-Gonsaud, M, Labesse, G. | Deposit date: | 2021-07-08 | Release date: | 2021-11-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding. J.Med.Chem., 65, 2022
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6ZK1
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![BU of 6zk1 by Molmil](/molmil-images/mine/6zk1) | Plant nucleoside hydrolase - ZmNRh2b enzyme | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Morera, S, Vigouroux, A, Kopecny, D. | Deposit date: | 2020-06-29 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Plant nucleoside N-ribohydrolases: riboside binding and role in nitrogen storage mobilization. Plant J., 2023
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6ZK2
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![BU of 6zk2 by Molmil](/molmil-images/mine/6zk2) | Plant nucleoside hydrolase - ZmNRh2b in complex with forodesine | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL, CALCIUM ION, ... | Authors: | Morera, S, Vigouroux, A, Kopecny, D. | Deposit date: | 2020-06-29 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Plant nucleoside N-ribohydrolases: riboside binding and role in nitrogen storage mobilization. Plant J., 2023
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6ZK3
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![BU of 6zk3 by Molmil](/molmil-images/mine/6zk3) | Plant nucleoside hydrolase - ZmNRh2b in complex with ribose | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Morera, S, Vigouroux, A, Kopecny, D. | Deposit date: | 2020-06-29 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Plant nucleoside N-ribohydrolases: riboside binding and role in nitrogen storage mobilization. Plant J., 2023
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6ZK4
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![BU of 6zk4 by Molmil](/molmil-images/mine/6zk4) | Plant nucleoside hydrolase - ZmNRh2b with a bound adenine | Descriptor: | 1,2-ETHANEDIOL, ADENINE, CALCIUM ION, ... | Authors: | Morera, S, Vigouroux, A, Kopecny, D. | Deposit date: | 2020-06-29 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Plant nucleoside N-ribohydrolases: riboside binding and role in nitrogen storage mobilization. Plant J., 2023
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6ZK5
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![BU of 6zk5 by Molmil](/molmil-images/mine/6zk5) | Plant nucleoside hydrolase - ZmNRh3 enzyme in complex with forodesine | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL, CALCIUM ION, ... | Authors: | Morera, S, Vigouroux, A, Kopecny, D. | Deposit date: | 2020-06-29 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Plant nucleoside N-ribohydrolases: riboside binding and role in nitrogen storage mobilization. Plant J., 2023
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7JHG
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![BU of 7jhg by Molmil](/molmil-images/mine/7jhg) | Cryo-EM structure of ATP-bound fully inactive AMPK in complex with Dorsomorphin (Compound C) and Fab-nanobody | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-2, 5'-AMP-activated protein kinase subunit gamma-1, ... | Authors: | Yan, Y, Murkherjee, S, Zhou, X.E, Xu, T.H, Xu, H.E, Kossiakoff, A.A, Melcher, K. | Deposit date: | 2020-07-20 | Release date: | 2021-07-21 | Last modified: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (3.47 Å) | Cite: | Structure of an AMPK complex in an inactive, ATP-bound state. Science, 373, 2021
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7JHH
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![BU of 7jhh by Molmil](/molmil-images/mine/7jhh) | Cryo-EM structure of ATP-bound fully inactive AMPK in complex with Fab and nanobody | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-2, 5'-AMP-activated protein kinase subunit gamma-1, ... | Authors: | Yan, Y, Murkherjee, S, Zhou, X.E, Xu, T.H, Xu, H.E, Kossiakoff, A.A, Melcher, K. | Deposit date: | 2020-07-20 | Release date: | 2021-07-21 | Last modified: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (3.92 Å) | Cite: | Structure of an AMPK complex in an inactive, ATP-bound state. Science, 373, 2021
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7JIJ
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![BU of 7jij by Molmil](/molmil-images/mine/7jij) | ATP-bound AMP-activated protein kinase | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-2, 5'-AMP-activated protein kinase subunit gamma-1, ... | Authors: | Yan, Y, Zhou, X.E, Powell, K, Xu, T, Brunzelle, J.S, Xu, H.X, Melcher, K. | Deposit date: | 2020-07-23 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (5.5 Å) | Cite: | Structure of an AMPK complex in an inactive, ATP-bound state. Science, 373, 2021
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8BL0
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![BU of 8bl0 by Molmil](/molmil-images/mine/8bl0) | Human Sirt6 in complex with the inhibitor S6023 and ADP-ribose | Descriptor: | 3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | You, W, Steegborn, C. | Deposit date: | 2022-11-09 | Release date: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen To Be Published
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7ONP
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![BU of 7onp by Molmil](/molmil-images/mine/7onp) | Wild type carbonic anhydrase II with bound IrCp* complex to generate an artificial transfer hydrogenase (ATHase) | Descriptor: | 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide, ACETATE ION, Carbonic anhydrase 2, ... | Authors: | Stein, A, Dongping, C, Cotelle, Y, Rebelein, J.G, Ward, T.R. | Deposit date: | 2021-05-25 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.408 Å) | Cite: | A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase. Acs Cent.Sci., 7, 2021
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5HJ2
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![BU of 5hj2 by Molmil](/molmil-images/mine/5hj2) | Integrin alpha2beta1 I-domain | Descriptor: | CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Brown, K.L, Banerjee, S. | Deposit date: | 2016-01-12 | Release date: | 2017-04-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.153 Å) | Cite: | Salt-bridge modulates differential calcium-mediated ligand binding to integrin alpha 1- and alpha 2-I domains. Sci Rep, 8, 2018
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