7JYO
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![BU of 7jyo by Molmil](/molmil-images/mine/7jyo) | JAK2 JH2 in complex with JAK064 | Descriptor: | 3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2020-08-31 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.16127229 Å) | Cite: | Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant Tetrahedron Lett., 77, 2021
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7JYQ
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![BU of 7jyq by Molmil](/molmil-images/mine/7jyq) | JAK2 JH2 in complex with JAK020 | Descriptor: | GLYCEROL, N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine, Tyrosine-protein kinase JAK2 | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2020-08-31 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85941613 Å) | Cite: | Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant Tetrahedron Lett., 77, 2021
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7DCZ
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![BU of 7dcz by Molmil](/molmil-images/mine/7dcz) | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Koriyama, Y, Hori, A, Ito, H, Yonezawa, S, Baba, Y, Tanimoto, N, Ueno, T, Yamamoto, S, Yamamoto, T, Asada, N, Morimoto, K, Einaru, S, Sakai, K, Kanazu, T, Matsuda, A, Yamaguchi, Y, Oguma, T, Timmers, M, Tritsmans, L, Kusakabe, K.I, Kato, A, Sakaguchi, G. | Deposit date: | 2020-10-27 | Release date: | 2021-03-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Atabecestat (JNJ-54861911): A Thiazine-Based beta-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2b/3 EARLY Clinical Trial. J.Med.Chem., 64, 2021
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5WC9
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![BU of 5wc9 by Molmil](/molmil-images/mine/5wc9) | Human Pit-1 and 4xCATT DNA complex | Descriptor: | DNA (5'-D(*CP*CP*AP*TP*TP*CP*AP*TP*TP*CP*AP*TP*TP*CP*AP*TP*TP*CP*GP*GP*A)-3'), DNA (5'-D(*CP*CP*GP*AP*AP*TP*GP*AP*AP*TP*GP*AP*AP*TP*GP*AP*AP*TP*GP*GP*T)-3'), Pituitary-specific positive transcription factor 1 | Authors: | Agarwal, S, Cho, T.Y. | Deposit date: | 2017-06-29 | Release date: | 2017-11-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Biochemical and structural characterization of a novel cooperative binding mode by Pit-1 with CATT repeats in the macrophage migration inhibitory factor promoter. Nucleic Acids Res., 46, 2018
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5WN3
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![BU of 5wn3 by Molmil](/molmil-images/mine/5wn3) | |
7QZU
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![BU of 7qzu by Molmil](/molmil-images/mine/7qzu) | Structure of liver pyruvate kinase in complex with anthraquinone derivative 47 | Descriptor: | (2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2022-01-31 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.964 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5JPC
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![BU of 5jpc by Molmil](/molmil-images/mine/5jpc) | Joint X-ray/neutron structure of MTAN complex with Formycin A | Descriptor: | (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol, Aminodeoxyfutalosine nucleosidase | Authors: | Banco, M.T, Kovalevsky, A.Y, Ronning, D.R. | Deposit date: | 2016-05-03 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (2.5 Å), X-RAY DIFFRACTION | Cite: | Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states. Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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7LCB
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![BU of 7lcb by Molmil](/molmil-images/mine/7lcb) | C1B domain of Protein kinase C in complex with prostratin and phosphatidylcholine | Descriptor: | (4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide, Protein kinase C delta type, ZINC ION, ... | Authors: | Katti, S.S, Krieger, I.V. | Deposit date: | 2021-01-10 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural anatomy of Protein Kinase C C1 domain interactions with diacylglycerol and other agonists. Nat Commun, 13, 2022
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5JV0
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![BU of 5jv0 by Molmil](/molmil-images/mine/5jv0) | Crystal structure of human FPPS in complex with an allosteric inhibitor CL-08-038 | Descriptor: | Farnesyl pyrophosphate synthase, SULFATE ION, [(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid | Authors: | Park, J, Leung, C.Y, Tsantrizos, Y.S, Berghuis, A.M. | Deposit date: | 2016-05-10 | Release date: | 2017-03-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Pharmacophore Mapping of Thienopyrimidine-Based Monophosphonate (ThP-MP) Inhibitors of the Human Farnesyl Pyrophosphate Synthase. J. Med. Chem., 60, 2017
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7LDY
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![BU of 7ldy by Molmil](/molmil-images/mine/7ldy) | HIV-1 Protease WT (NL4-3) in Complex with TMC-126 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2021-01-14 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.984 Å) | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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7LE1
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![BU of 7le1 by Molmil](/molmil-images/mine/7le1) | HIV-1 Protease WT (NL4-3) in Complex with UMass2 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2021-01-14 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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7LE0
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![BU of 7le0 by Molmil](/molmil-images/mine/7le0) | HIV-1 Protease WT (NL4-3) in Complex with a Darunavir Derivative | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2021-01-14 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.952 Å) | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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5WN1
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![BU of 5wn1 by Molmil](/molmil-images/mine/5wn1) | APE1 exonuclease product complex | Descriptor: | CALCIUM ION, CHLORIDE ION, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*G)-3'), ... | Authors: | Freudenthal, B.D, Whitaker, A.M. | Deposit date: | 2017-07-31 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular snapshots of APE1 proofreading mismatches and removing DNA damage. Nat Commun, 9, 2018
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7LE2
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![BU of 7le2 by Molmil](/molmil-images/mine/7le2) | HIV-1 Protease WT (NL4-3) in Complex with UMass4 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2021-01-14 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.971 Å) | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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7LDZ
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![BU of 7ldz by Molmil](/molmil-images/mine/7ldz) | HIV-1 Protease WT (NL4-3) in Complex with GRL-98065 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2021-01-14 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.861 Å) | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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7V09
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![BU of 7v09 by Molmil](/molmil-images/mine/7v09) | Crystal structure of ECL_RS08780, putative sugar transport system periplasmic sugar-binding protein | Descriptor: | MAGNESIUM ION, Multiple sugar transport system periplasmic sugar-binding protein | Authors: | Stogios, P.J, Skarina, T, Mesa, N, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2022-05-10 | Release date: | 2022-05-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of ECL_RS08780, putative sugar transport system periplasmic sugar-binding protein To Be Published
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5JQ5
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![BU of 5jq5 by Molmil](/molmil-images/mine/5jq5) | Crystal structure of CDK2 in complex with inhibitor ICEC0942 | Descriptor: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, ACETATE ION, Cyclin-dependent kinase 2 | Authors: | Hazel, P, Freemont, P.S. | Deposit date: | 2016-05-04 | Release date: | 2017-02-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Inhibitor Selectivity for Cyclin-Dependent Kinase 7: A Structural, Thermodynamic, and Modelling Study. ChemMedChem, 12, 2017
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5JQ8
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![BU of 5jq8 by Molmil](/molmil-images/mine/5jq8) | Crystal structure of CDK2 in complex with inhibitor ICEC0943 | Descriptor: | (3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 2 | Authors: | Hazel, P, Freemont, P.S. | Deposit date: | 2016-05-04 | Release date: | 2017-02-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Inhibitor Selectivity for Cyclin-Dependent Kinase 7: A Structural, Thermodynamic, and Modelling Study. ChemMedChem, 12, 2017
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5WN4
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![BU of 5wn4 by Molmil](/molmil-images/mine/5wn4) | |
5JX4
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![BU of 5jx4 by Molmil](/molmil-images/mine/5jx4) | Crystal structure of E36-G37del mutant of the Bacillus caldolyticus cold shock protein. | Descriptor: | Cold shock protein CspB, SULFATE ION | Authors: | Carvajal, A, Castro-Fernandez, V, Cabrejos, D, Fuentealba, M, Pereira, H.M, Vallejos, G, Cabrera, R, Garratt, R.C, Komives, E.A, Ramirez-Sarmiento, C.A, Babul, J. | Deposit date: | 2016-05-12 | Release date: | 2017-05-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Unusual dimerization of a BcCsp mutant leads to reduced conformational dynamics. FEBS J., 284, 2017
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5WU0
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![BU of 5wu0 by Molmil](/molmil-images/mine/5wu0) | Crystal structure of C. perfringens iota-like enterotoxin CPILE-a with NADH | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Binary enterotoxin of Clostridium perfringens component a | Authors: | Toniti, W, Yoshida, T, Tsurumura, T, Irikura, D, Tsuge, H. | Deposit date: | 2016-12-15 | Release date: | 2017-03-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.251 Å) | Cite: | Crystal structure and structure-based mutagenesis of actin-specific ADP-ribosylating toxin CPILE-a as novel enterotoxin PLoS ONE, 12, 2017
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7JT4
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![BU of 7jt4 by Molmil](/molmil-images/mine/7jt4) | Crystal Structure of BPTF bromodomain labelled with 5-fluoro-tryptophan | Descriptor: | Nucleosome-remodeling factor subunit BPTF | Authors: | Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2020-08-17 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Selectivity, ligand deconstruction, and cellular activity analysis of a BPTF bromodomain inhibitor Org.Biomol.Chem., 17, 2019
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7JLY
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![BU of 7jly by Molmil](/molmil-images/mine/7jly) | |
7KD2
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![BU of 7kd2 by Molmil](/molmil-images/mine/7kd2) | Ricin bound to VHH antibody V11B2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Ricin chain A, ... | Authors: | Rudolph, M.J. | Deposit date: | 2020-10-07 | Release date: | 2021-08-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural Analysis of Toxin-Neutralizing, Single-Domain Antibodies that Bridge Ricin's A-B Subunit Interface. J.Mol.Biol., 433, 2021
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7KDU
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![BU of 7kdu by Molmil](/molmil-images/mine/7kdu) | Ricin bound to VHH antibody V5E4 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ricin chain A, ... | Authors: | Rudolph, M.J. | Deposit date: | 2020-10-09 | Release date: | 2021-08-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.809 Å) | Cite: | Structural Analysis of Toxin-Neutralizing, Single-Domain Antibodies that Bridge Ricin's A-B Subunit Interface. J.Mol.Biol., 433, 2021
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