5QD6
 
 | | Crystal structure of BACE complex with BMC004 | | Descriptor: | (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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4Y0A
 | | Shikimate kinase from Acinetobacter baumannii in complex with shikimate | | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, SULFATE ION, Shikimate kinase | | Authors: | Sutton, K.A, Breen, J, MacDonald, U, Beanan, J.M, Olson, R, Russo, T.A, Schultz, L.W, Umland, T.C. | | Deposit date: | 2015-02-05 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.911 Å) | | Cite: | Structure of shikimate kinase, an in vivo essential metabolic enzyme in the nosocomial pathogen Acinetobacter baumannii, in complex with shikimate.
Acta Crystallogr.,Sect.D, 71, 2015
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6P9O
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7L1U
 | | Orexin Receptor 2 (OX2R) in Complex with G Protein and Natural Peptide-Agonist Orexin B (OxB) | | Descriptor: | Engineered Guanine nucleotide-binding protein subunit alpha, 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: | Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K. | | Deposit date: | 2020-12-15 | | Release date: | 2021-02-10 | | Last modified: | 2021-02-17 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation.
Nat Commun, 12, 2021
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5KC0
 | | Crystal structure of TmRibU, hexagonal crystal form | | Descriptor: | RIBOFLAVIN, Riboflavin transporter RibU, nonyl beta-D-glucopyranoside | | Authors: | Karpowich, N.K, Wang, D.N, Song, J.M. | | Deposit date: | 2016-06-03 | | Release date: | 2016-06-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.2001 Å) | | Cite: | An Aromatic Cap Seals the Substrate Binding Site in an ECF-Type S Subunit for Riboflavin.
J.Mol.Biol., 428, 2016
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7L1V
 | | Orexin Receptor 2 (OX2R) in Complex with G Protein and Small-Molecule Agonist Compound 1 | | Descriptor: | 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide, Engineered Guanine nucleotide-binding protein subunit alpha, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K. | | Deposit date: | 2020-12-15 | | Release date: | 2021-02-10 | | Last modified: | 2021-02-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation.
Nat Commun, 12, 2021
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7L0D
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML188 | | Descriptor: | 3C-like proteinase, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | | Authors: | Lockbaum, G.J, Lee, J.M, Reyes, A.C, Nalivaika, E.A, Ali, A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | | Deposit date: | 2020-12-11 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Crystal Structure of SARS-CoV-2 Main Protease in Complex with the Non-Covalent Inhibitor ML188.
Viruses, 13, 2021
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6PDP
 | | Human PIM1 bound to benzothiophene inhibitor 379 | | Descriptor: | 5-[2-(acetylamino)-1-benzothiophen-4-yl]-N-cyclopropylthiophene-2-carboxamide, Peptide, SULFATE ION, ... | | Authors: | Godoi, P.H.C, Sriranganadane, D, Santiago, A.S, Fala, A.M, Ramos, P.Z, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-06-19 | | Release date: | 2019-07-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Human PIM1
To Be Published
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5QCT
 | | Crystal structure of BACE complex with BMC001 | | Descriptor: | (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1, PHOSPHATE ION | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD1
 | | Crystal structure of BACE complex with BMC011 | | Descriptor: | (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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7WKI
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6PR0
 | | P133H-S128A S. typhimurium siroheme synthase | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | | Authors: | Pennington, J.M, Stroupe, M.E. | | Deposit date: | 2019-07-10 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site.
Nat Commun, 11, 2020
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7KHL
 | | BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate) | | Descriptor: | Bromodomain-containing protein 4, GLYCEROL, methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate | | Authors: | Murray, J.M. | | Deposit date: | 2020-10-21 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.286 Å) | | Cite: | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
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7KHH
 | | Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide) | | Descriptor: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | | Authors: | Murray, J.M. | | Deposit date: | 2020-10-21 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.281 Å) | | Cite: | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
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4XKS
 | | E. coli BFR variant Y45F | | Descriptor: | Bacterioferritin, SULFATE ION | | Authors: | Hemmings, A.M, Le Brun, N.E, Bradley, J.M. | | Deposit date: | 2015-01-12 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Three Aromatic Residues are Required for Electron Transfer during Iron Mineralization in Bacterioferritin.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4XS0
 | | Human methemoglobin in complex with the second and third NEAT domains of IsdH(F365Y/A369F/Y642A) from Staphylococcus aureus | | Descriptor: | CHLORIDE ION, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Dickson, C.F, Jacques, D.A, Guss, J.M, Gell, D.A. | | Deposit date: | 2015-01-21 | | Release date: | 2015-06-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | The structure of haemoglobin bound to the haemoglobin receptor IsdH from Staphylococcus aureus shows disruption of the native alpha-globin haem pocket.
Acta Crystallogr.,Sect.D, 71, 2015
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7KEN
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4XWU
 | | Structure of the IMP dehydrogenase from Ashbya gossypii | | Descriptor: | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Buey, R.M, Ledesma-Amaro, R, Balsera, M, de Pereda, J.M, Revuelta, J.L. | | Deposit date: | 2015-01-29 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Increased riboflavin production by manipulation of inosine 5'-monophosphate dehydrogenase in Ashbya gossypii.
Appl.Microbiol.Biotechnol., 99, 2015
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7L30
 | | Binjari virus (BinJV) | | Descriptor: | Envelope protein E, prM protein | | Authors: | Hardy, J.M, Venugopal, H.V, Newton, N.D, Watterson, D, Coulibaly, F.J. | | Deposit date: | 2020-12-17 | | Release date: | 2021-03-10 | | Last modified: | 2021-05-26 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | The structure of an infectious immature flavivirus redefines viral architecture and maturation.
Sci Adv, 7, 2021
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6PR1
 | | R260A/S128A S. typhimurium siroheme synthase | | Descriptor: | CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | | Authors: | Pennington, J.M, Stroupe, M.E. | | Deposit date: | 2019-07-10 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site.
Nat Commun, 11, 2020
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5QCZ
 | | Crystal structure of BACE complex with BMC015 | | Descriptor: | (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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6PR3
 | | D262A/S128A S. typhimurium siroheme synthase | | Descriptor: | CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | | Authors: | Pennington, J.M, Stroupe, M.E. | | Deposit date: | 2019-07-10 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site.
Nat Commun, 11, 2020
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6PQZ
 | | P133G/S128A S. typhimurium siroheme synthase | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | | Authors: | Pennington, J.M, Stroupe, M.E. | | Deposit date: | 2019-07-10 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site.
Nat Commun, 11, 2020
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6P5Z
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7PTV
 | | Structure of the Mimivirus genomic fibre asymmetric unit | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Putative glucose-methanol-choline oxidoreductase protein | | Authors: | Villalta, A, Schmitt, A, Estrozi, L.F, Quemin, E.R.J, Alempic, J.M, Lartigue, A, Prazak, V, Belmudes, L, Vasishtan, D, Colmant, A.M.G, Honore, F.A, Coute, Y, Grunewald, K, Abergel, C. | | Deposit date: | 2021-09-27 | | Release date: | 2022-08-10 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | The giant mimivirus 1.2 Mb genome is elegantly organized into a 30 nm diameter helical protein shield.
Elife, 11, 2022
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