6EQG
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![BU of 6eqg by Molmil](/molmil-images/mine/6eqg) | Crystal structure of a polyethylene terephthalate degrading hydrolase from Ideonella sakaiensis in spacegroup P21 | Descriptor: | CHLORIDE ION, Poly(ethylene terephthalate) hydrolase, SULFATE ION | Authors: | Austin, H.P, Allen, M.D, Johnson, C.W, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2017-10-12 | Release date: | 2018-04-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.799 Å) | Cite: | Characterization and engineering of a plastic-degrading aromatic polyesterase. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6RQK
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![BU of 6rqk by Molmil](/molmil-images/mine/6rqk) | Crystal structure of GH125 1,6-alpha-mannosidase from Clostridium perfringens in complex with mannoimidazole | Descriptor: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, Alpha-1,6-mannosidase | Authors: | Males, A, Davies, G.J. | Deposit date: | 2019-05-16 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Distortion of mannoimidazole supports a B2,5boat transition state for the family GH125 alpha-1,6-mannosidase from Clostridium perfringens. Org.Biomol.Chem., 17, 2019
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7ZH7
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1C3R
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6CPG
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![BU of 6cpg by Molmil](/molmil-images/mine/6cpg) | Structure of dephosphorylated Aurora A (122-403) in complex with inhibiting monobody and AT9283 in an inactive conformation | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Aurora kinase A, Monobody | Authors: | Otten, R, Kutter, S, Zorba, A, Padua, R.A.P, Koide, A, Koide, S, Kern, D. | Deposit date: | 2018-03-13 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Dynamics of human protein kinase Aurora A linked to drug selectivity. Elife, 7, 2018
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1A5Q
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![BU of 1a5q by Molmil](/molmil-images/mine/1a5q) | P93A VARIANT OF BOVINE PANCREATIC RIBONUCLEASE A | Descriptor: | RIBONUCLEASE A, SULFATE ION | Authors: | Pearson, M.A, Karplus, P.A, Dodge, R.W, Laity, J.H, Scheraga, H.A. | Deposit date: | 1998-02-17 | Release date: | 1998-05-27 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures of two mutants that have implications for the folding of bovine pancreatic ribonuclease A. Protein Sci., 7, 1998
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6CGL
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1AES
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![BU of 1aes by Molmil](/molmil-images/mine/1aes) | SPECIFICITY OF LIGAND BINDING TO A BURIED POLAR CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE (IMIDAZOLE) | Descriptor: | CYTOCHROME C PEROXIDASE, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Musah, R.A, Jensen, G.M, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | Deposit date: | 1997-02-25 | Release date: | 1997-09-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity. Nat.Struct.Biol., 3, 1996
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6EUG
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7Z6C
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![BU of 7z6c by Molmil](/molmil-images/mine/7z6c) | Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor 2-Hydroxy-N-(2-ispropyl-5-methyl-4-phenoxyphenyl)pyrazolo[1,5-a]pyridine-3-carboxamide. | Descriptor: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Alberti, M, Lolli, M.L, Boschi, D, Sainas, S, Rizzi, M, Ferraris, D.M, Miggiano, R. | Deposit date: | 2022-03-11 | Release date: | 2022-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Targeting Acute Myelogenous Leukemia Using Potent Human Dihydroorotate Dehydrogenase Inhibitors Based on the 2-Hydroxypyrazolo[1,5- a ]pyridine Scaffold: SAR of the Aryloxyaryl Moiety. J.Med.Chem., 65, 2022
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5O4A
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![BU of 5o4a by Molmil](/molmil-images/mine/5o4a) | Human FGF in complex with a covalent inhibitor | Descriptor: | Fibroblast growth factor receptor 1, GLYCEROL, SULFATE ION, ... | Authors: | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | Deposit date: | 2017-05-26 | Release date: | 2018-02-07 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions. Org. Biomol. Chem., 15, 2017
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5UIG
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![BU of 5uig by Molmil](/molmil-images/mine/5uig) | Crystal structure of adenosine A2A receptor bound to a novel triazole-carboximidamide antagonist | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | Authors: | Sun, B, Bachhawat, P, Ling-Hon Chu, M, Ceska, T, Sands, Z, Lebon, F, Kobilka, T.S, Kobilka, B. | Deposit date: | 2017-01-13 | Release date: | 2017-02-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Crystal structure of the adenosine A2A receptor bound to an antagonist reveals a potential allosteric pocket. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6EQD
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![BU of 6eqd by Molmil](/molmil-images/mine/6eqd) | Crystal structure of a polyethylene terephthalate degrading hydrolase from Ideonella sakaiensis collected at long wavelength | Descriptor: | CHLORIDE ION, Poly(ethylene terephthalate) hydrolase | Authors: | Austin, H.P, Allen, M.D, Johnson, C.W, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2017-10-12 | Release date: | 2018-04-25 | Last modified: | 2018-05-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Characterization and engineering of a plastic-degrading aromatic polyesterase. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6EBO
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![BU of 6ebo by Molmil](/molmil-images/mine/6ebo) | Crystal Structure of the Class Ie Ribonucleotide Reductase Beta Subunit from Aerococcus urinae in Unactivated Form | Descriptor: | CALCIUM ION, GLYCEROL, Ribonucleoside-diphosphate reductase, ... | Authors: | Palowitch, G.M, Alapati, R.B, Boal, A.K. | Deposit date: | 2018-08-06 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Metal-free class Ie ribonucleotide reductase from pathogens initiates catalysis with a tyrosine-derived dihydroxyphenylalanine radical. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7ZUN
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![BU of 7zun by Molmil](/molmil-images/mine/7zun) | Crystal structure of PIM1 in complex with a Pyrrolo-Pyrazinone compound | Descriptor: | (4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol, Isoform 2 of Serine/threonine-protein kinase pim-1 | Authors: | Casale, E. | Deposit date: | 2022-05-12 | Release date: | 2022-10-05 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Stereoselective synthesis of 3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one derivatives as PIM kinase inhibitors inspired from marine alkaloids. Chirality, 34, 2022
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1BCH
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5M5M
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![BU of 5m5m by Molmil](/molmil-images/mine/5m5m) | Pseudo-atomic model of microtubule-bound S.pombe kinesin-5 motor domain in the AMPPNP state (based on cryo-electron microscopy experiment): the N-terminus adopts multiple conformations. | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein cut7, ... | Authors: | Goulet, A, Moores, C.A, Cross, R.A. | Deposit date: | 2016-10-21 | Release date: | 2016-11-30 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (9.3 Å) | Cite: | Schizosaccharomyces pombe kinesin-5 switches direction using a steric blocking mechanism. Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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1CCI
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![BU of 1cci by Molmil](/molmil-images/mine/1cci) | HOW FLEXIBLE ARE PROTEINS? TRAPPING OF A FLEXIBLE LOOP | Descriptor: | 2,3-DIMETHYLIMIDAZOLIUM ION, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Cao, Y, Musah, R.A, Wilcox, S.K, Goodin, D.B, Mcree, D.E. | Deposit date: | 1996-12-18 | Release date: | 1997-07-07 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity. Nat.Struct.Biol., 3, 1996
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7KGC
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![BU of 7kgc by Molmil](/molmil-images/mine/7kgc) | Crystal structure of a perchloric acid-soluble protein (PSP) from Trichomonas vaginalis at 1.95 A | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Putative translation initiation inhibitor | Authors: | Diaz-Vilchis, A, Rudino-Pinera, E, Alvarez-Sanchez, M.E, Arreola, R. | Deposit date: | 2020-10-16 | Release date: | 2021-10-20 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Putative New Role of Tv-PSP1 Recognizes IRE and ERE Hairpin Structures from Trichomonas vaginalis. Pathogens, 12, 2023
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1B2X
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![BU of 1b2x by Molmil](/molmil-images/mine/1b2x) | BARNASE WILDTYPE STRUCTURE AT PH 7.5 FROM A CRYO_COOLED CRYSTAL AT 100K | Descriptor: | PROTEIN (BARNASE), ZINC ION | Authors: | Harrison, P, Vaughan, C.K, Buckle, A.M, Fersht, A.R. | Deposit date: | 1998-12-03 | Release date: | 1998-12-09 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A structural double-mutant cycle: estimating the strength of a buried salt bridge in barnase. Acta Crystallogr.,Sect.D, 58, 2002
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6EJJ
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![BU of 6ejj by Molmil](/molmil-images/mine/6ejj) | Structure of a glycosyltransferase / state 2 | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-alpha-D-glucopyranose, CHLORIDE ION, NerylNeryl pyrophosphate, ... | Authors: | Ramirez, A.S, Boilevin, J, Mehdipour, A.R, Hummer, G, Darbre, T, Reymond, J.L, Locher, K.P. | Deposit date: | 2017-09-21 | Release date: | 2018-02-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis of the molecular ruler mechanism of a bacterial glycosyltransferase. Nat Commun, 9, 2018
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6CK2
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![BU of 6ck2 by Molmil](/molmil-images/mine/6ck2) | Insulin analog containing a YB26W mutation | Descriptor: | CHLORIDE ION, Insulin A chain, Insulin B chain, ... | Authors: | Rege, N.K, Yee, V.C, Weiss, M.A. | Deposit date: | 2018-02-27 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-based stabilization of insulin as a therapeutic protein assembly via enhanced aromatic-aromatic interactions. J. Biol. Chem., 293, 2018
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5XPO
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![BU of 5xpo by Molmil](/molmil-images/mine/5xpo) | Crystal structure of VDR-LBD complexed with 25-(hydroxyphenyl)-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin D3 | Descriptor: | (5~{R})-5-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexyl idene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-(4-hydroxyphenyl)hexan-1-one, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | Authors: | Kato, A, Itoh, T, Yamamoto, K. | Deposit date: | 2017-06-03 | Release date: | 2018-06-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Vitamin D Analogues with a p-Hydroxyphenyl Group at the C25 Position: Crystal Structure of Vitamin D Receptor Ligand-Binding Domain Complexed with the Ligand Explains the Mechanism Underlying Full Antagonistic Action J. Med. Chem., 60, 2017
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7TRI
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6D0K
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![BU of 6d0k by Molmil](/molmil-images/mine/6d0k) | Crystal structure of a CLC-type fluoride/proton antiporter, E118Q mutant | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, CLC-type fluoride/proton antiporter, DECYL-BETA-D-MALTOPYRANOSIDE, ... | Authors: | Last, N.B, Stockbridge, R.B, Wilson, A.E, Shane, T, Kolmakova-Partensky, L, Koide, A, Koide, S, Miller, C. | Deposit date: | 2018-04-10 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | A CLC-type F-/H+antiporter in ion-swapped conformations. Nat. Struct. Mol. Biol., 25, 2018
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