7LI1
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![BU of 7li1 by Molmil](/molmil-images/mine/7li1) | Crystal structure of holo Moraxella catarrhalis ferric binding protein A in an open conformation | Descriptor: | CARBONATE ION, FE (III) ION, Fe(3+) ABC transporter substrate-binding protein | Authors: | Chan, C, Ng, D, Fraser, M.E, Schryvers, A.B. | Deposit date: | 2021-01-26 | Release date: | 2022-02-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural and functional insights into iron acquisition from lactoferrin and transferrin in Gram-negative bacterial pathogens. Biometals, 2022
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6DMH
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![BU of 6dmh by Molmil](/molmil-images/mine/6dmh) | A multiconformer ligand model of acylenzyme intermediate of meropenem bound to an SFC-1 E166A mutant | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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6HFZ
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![BU of 6hfz by Molmil](/molmil-images/mine/6hfz) | Crystal structure of a two-domain esterase (CEX) active on acetylated mannans | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, GDSL-like protein | Authors: | Michalak, L, La Rosa, S.L, Rohr, A.K, Aachmann, F.L, Westereng, B. | Deposit date: | 2018-08-22 | Release date: | 2019-09-11 | Last modified: | 2020-04-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A pair of esterases from a commensal gut bacterium remove acetylations from all positions on complex beta-mannans. Proc.Natl.Acad.Sci.USA, 117, 2020
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5ML2
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![BU of 5ml2 by Molmil](/molmil-images/mine/5ml2) | The crystal structure of PDE6D in complex with inhibitor-3 | Descriptor: | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta, ~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)benzene-1,4-disulfonamide | Authors: | Fansa, E.K, Martin-Gago, P, Waldmann, H, Wittinghofer, A. | Deposit date: | 2016-12-06 | Release date: | 2017-02-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A PDE6 delta-KRas Inhibitor Chemotype with up to Seven H-Bonds and Picomolar Affinity that Prevents Efficient Inhibitor Release by Arl2. Angew. Chem. Int. Ed. Engl., 56, 2017
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8DBQ
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4QN1
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![BU of 4qn1 by Molmil](/molmil-images/mine/4qn1) | Crystal Structure of a Functionally Uncharacterized Domain of E3 Ubiquitin Ligase SHPRH | Descriptor: | E3 ubiquitin-protein ligase SHPRH, SULFATE ION, UNKNOWN ATOM OR ION, ... | Authors: | Dong, A, Zhang, Q, Li, Y, Walker, J.R, Guan, X, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Tong, Y, Structural Genomics Consortium (SGC) | Deposit date: | 2014-06-17 | Release date: | 2014-08-13 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Crystal structure of a Function Uncharacterized Domain of E3 Ubiquitin Ligase SHPRH To be Published
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5FT8
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![BU of 5ft8 by Molmil](/molmil-images/mine/5ft8) | Crystal structure of the complex between the cysteine desulfurase CsdA and the sulfur-acceptor CsdE in the persulfurated state at 2.50 Angstroem resolution | Descriptor: | Cysteine desulfurase CsdA, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Fernandez, F.J, Arda, A, Lopez-Estepa, M, Aranda, J, Penya-Soler, E, Garces, F, Round, A, Campos-Oliva, R, Bruix, M, Coll, M, Tunon, I, Jimenez-Barbero, J, Vega, M.C. | Deposit date: | 2016-01-11 | Release date: | 2016-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Mechanism of Sulfur Transfer Across Protein-Protein Interfaces: The Cysteine Desulfurase Model System Acs Catalysis, 6, 2016
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8DBV
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![BU of 8dbv by Molmil](/molmil-images/mine/8dbv) | E. coli ATP synthase imaged in 10mM MgATP State3 "down | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ... | Authors: | Sobti, M, Stewart, A.G. | Deposit date: | 2022-06-14 | Release date: | 2023-01-25 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Changes within the central stalk of E. coli F 1 F o ATP synthase observed after addition of ATP. Commun Biol, 6, 2023
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4QIZ
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![BU of 4qiz by Molmil](/molmil-images/mine/4qiz) | Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 13, ... | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | Deposit date: | 2014-06-03 | Release date: | 2015-04-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases Chemmedchem, 10, 2015
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8FYI
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![BU of 8fyi by Molmil](/molmil-images/mine/8fyi) | Structure of HIV-1 BG505 SOSIP-HT1 in complex with one CD4 molecule | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(6-8)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Fan, C, Dam, K.A, Bjorkman, P.J. | Deposit date: | 2023-01-26 | Release date: | 2023-10-18 | Last modified: | 2023-12-13 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Intermediate conformations of CD4-bound HIV-1 Env heterotrimers. Nature, 623, 2023
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6R71
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![BU of 6r71 by Molmil](/molmil-images/mine/6r71) | Crystal structure of human carbonic anhydrase isozyme XII with 2-(benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 12, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-03-28 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms. Eur.J.Med.Chem., 185, 2020
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8T4D
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![BU of 8t4d by Molmil](/molmil-images/mine/8t4d) | MD65 N332-GT5 SOSIP in complex with RM_N332_08 Fab and RM20A3 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MD65 N332-GT5 SOSIP gp120, ... | Authors: | Ozorowski, G, Torres, J.L, Ward, A.B. | Deposit date: | 2023-06-09 | Release date: | 2024-05-08 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Vaccine priming of rare HIV broadly neutralizing antibody precursors in nonhuman primates. Science, 384, 2024
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7TII
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![BU of 7tii by Molmil](/molmil-images/mine/7tii) | Annealed structure of oxidized bovine cytochrome c oxidase with reduced metal centers induced by synchrotron X-ray exposure | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Ishigami, I, Rousseau, D.L, Yeh, S.-R, Russi, S, Cohen, A. | Deposit date: | 2022-01-13 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Temperature-dependent structural transition following X-ray-induced metal center reduction in oxidized cytochrome c oxidase. J.Biol.Chem., 298, 2022
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6U5K
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![BU of 6u5k by Molmil](/molmil-images/mine/6u5k) | CryoEM Structure of Pyocin R2 - postcontracted - baseplate | Descriptor: | Glue PA0627, Sheath Initiator PA0617, Sheath PA0622, ... | Authors: | Ge, P, Avaylon, J, Scholl, D, Shneider, M.M, Browning, C, Buth, S.A, Plattner, M, Ding, K, Leiman, P.G, Miller, J.F, Zhou, Z.H. | Deposit date: | 2019-08-27 | Release date: | 2020-04-15 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Action of a minimal contractile bactericidal nanomachine. Nature, 580, 2020
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5X03
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5WI0
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5FZ6
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![BU of 5fz6 by Molmil](/molmil-images/mine/5fz6) | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment N05859b (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-CARBOXYPIPERIDINE, ... | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | Deposit date: | 2016-03-11 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment N05859B (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) To be Published
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7TMQ
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![BU of 7tmq by Molmil](/molmil-images/mine/7tmq) | V1 complex lacking subunit C from Saccharomyces cerevisiae, State 3 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, H(+)-transporting two-sector ATPase, MAGNESIUM ION, ... | Authors: | Vasanthakumar, T, Keon, K.A, Bueler, S.A, Jaskolka, M.C, Rubinstein, J.L. | Deposit date: | 2022-01-19 | Release date: | 2022-04-06 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Coordinated conformational changes in the V 1 complex during V-ATPase reversible dissociation. Nat.Struct.Mol.Biol., 29, 2022
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6HOA
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![BU of 6hoa by Molmil](/molmil-images/mine/6hoa) | TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44830 | Descriptor: | 4-[2-(2-propylpyridin-4-yl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide, GLYCEROL, HTH-type transcriptional regulator EthR | Authors: | Wintjens, R, Wohlkonig, A. | Deposit date: | 2018-09-17 | Release date: | 2018-12-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A comprehensive analysis of the protein-ligand interactions in crystal structures of Mycobacterium tuberculosis EthR. Biochim Biophys Acta Proteins Proteom, 1867, 2018
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8PY3
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![BU of 8py3 by Molmil](/molmil-images/mine/8py3) | Crystal structure of human Sirt2 in complex with a 1,2,4-oxadiazole based inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide, ... | Authors: | Friedrich, F, Colcerasa, A, Einsle, O, Jung, M. | Deposit date: | 2023-07-24 | Release date: | 2024-06-19 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Activity Studies of 1,2,4-Oxadiazoles for the Inhibition of the NAD + -Dependent Lysine Deacylase Sirtuin 2. J.Med.Chem., 67, 2024
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5X1M
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![BU of 5x1m by Molmil](/molmil-images/mine/5x1m) | Vanillate/3-O-methylgallate O-demethylase, LigM, protocatechuate-tetrahydrofolate complex form | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Harada, A, Senda, T. | Deposit date: | 2017-01-26 | Release date: | 2017-05-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystal structure of a new O-demethylase from Sphingobium sp. strain SYK-6 FEBS J., 284, 2017
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7TMP
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![BU of 7tmp by Molmil](/molmil-images/mine/7tmp) | V1 complex lacking subunit C from Saccharomyces cerevisiae, State 2 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, H(+)-transporting two-sector ATPase, MAGNESIUM ION, ... | Authors: | Vasanthakumar, T, Keon, K.A, Bueler, S.A, Jaskolka, M.C, Rubinstein, J.L. | Deposit date: | 2022-01-19 | Release date: | 2022-04-06 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Coordinated conformational changes in the V 1 complex during V-ATPase reversible dissociation. Nat.Struct.Mol.Biol., 29, 2022
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5J7K
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5FY9
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![BU of 5fy9 by Molmil](/molmil-images/mine/5fy9) | Crystal structure of the catalytic domain of human JARID1B in complex with pyruvate | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LYSINE-SPECIFIC DEMETHYLASE 5B, ... | Authors: | Nowak, R, Srikannathasan, V, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | Deposit date: | 2016-03-04 | Release date: | 2017-03-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Pyruvate To be Published
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5FUQ
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![BU of 5fuq by Molmil](/molmil-images/mine/5fuq) | CRYSTAL STRUCTURE OF THE H80R VARIANT OF NQO1 BOUND TO DICOUMAROL | Descriptor: | ACETATE ION, BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE], FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Gavira, J.A, Medina-Carmona, E, Pey, A.L. | Deposit date: | 2016-01-29 | Release date: | 2017-02-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Enhanced vulnerability of human proteins towards disease-associated inactivation through divergent evolution. Hum.Mol.Genet., 26, 2017
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