3Q8W
 
 | | A b-aminoacyl containing thiazolidine derivative and DPPIV complex | | Descriptor: | Dipeptidyl peptidase 4, N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine | | Authors: | Lee, J.O, Song, D.H. | | Deposit date: | 2011-01-07 | | Release date: | 2011-03-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.64 Å) | | Cite: | Discovery of b-aminoacyl containing thiazolidine derivatives as potent and selective dipeptidyl peptidase IV inhibitors
To be Published
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6UWR
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8GED
 | | CryoEM structure of beta-2-adrenergic receptor in complex with nucleotide-free Gs heterotrimer (#14 of 20) | | Descriptor: | (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Beta-2 adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Papasergi-Scott, M.M, Skiniotis, G. | | Deposit date: | 2023-03-06 | | Release date: | 2024-03-06 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Time-resolved cryo-EM of G-protein activation by a GPCR.
Nature, 629, 2024
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8GGV
 | | Locally refined cryoEM structure of receptor from beta-2-adrenergic receptor in complex with GTP-bound Gs heterotrimer (transition intermediate #14 of 20) | | Descriptor: | (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Beta-2 adrenergic receptor | | Authors: | Papasergi-Scott, M.M, Skiniotis, G. | | Deposit date: | 2023-03-08 | | Release date: | 2024-03-06 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Time-resolved cryo-EM of G-protein activation by a GPCR.
Nature, 629, 2024
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3QI2
 | | A Galpha P-loop mutation prevents transition to the activated state: G42R bound to RGS14 GoLoco | | Descriptor: | GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Bosch, D.E, Willard, F.S, Kimple, A.J, Miley, M.J, Siderovski, D.P. | | Deposit date: | 2011-01-26 | | Release date: | 2012-02-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.797 Å) | | Cite: | A P-loop Mutation in Galpha Subunits Prevents Transition to the Active State: Implications for G-protein Signaling in Fungal Pathogenesis
Plos Pathog., 8, 2012
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8GG8
 | | CryoEM structure of beta-2-adrenergic receptor in complex with GTP-bound Gs heterotrimer (transition intermediate #14 of 20) | | Descriptor: | (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Beta-2 adrenergic receptor, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Papasergi-Scott, M.M, Skiniotis, G. | | Deposit date: | 2023-03-08 | | Release date: | 2024-03-06 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Time-resolved cryo-EM of G-protein activation by a GPCR.
Nature, 629, 2024
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4ACX
 | | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 23 | | Descriptor: | (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE, ACETATE ION, BETA-SECRETASE 1 | | Authors: | Swahn, B, Holenz, J, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Plobeck, N, Rotticci, D, Sehgelmeble, F, Sundstrom, M, von Berg, S, Falting, J, Georgievska, B, Gustavsson, S, Neelissen, J, Ek, M, Olsson, L.L, Berg, S. | | Deposit date: | 2011-12-20 | | Release date: | 2012-02-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy.
Bioorg. Med. Chem. Lett., 22, 2012
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6VBY
 | | Cinnamate 4-hydroxylase (C4H1) from Sorghum bicolor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Cinnamic acid 4-hydroxylase, GLYCEROL, ... | | Authors: | Zhang, B, Kang, C, Lewis, K.M. | | Deposit date: | 2019-12-19 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure and Function of the Cytochrome P450 Monooxygenase Cinnamate 4-hydroxylase fromSorghum bicolor.
Plant Physiol., 183, 2020
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3Q0G
 | | Crystal Structure of the Mycobacterium tuberculosis Crotonase Bound to a Reaction Intermediate Derived from Crotonyl CoA | | Descriptor: | Butyryl Coenzyme A, COENZYME A, GLYCEROL, ... | | Authors: | Bruning, J.B, Delgado, E, Ghosh, S, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2010-12-15 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Crystal Structure of the Prokaryotic Crotonase
To be Published
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3PTD
 | | PHOSPHATIDYLINOSITOL-SPECIFIC PHOSPHOLIPASE C MUTANT D274S | | Descriptor: | PHOSPHATIDYLINOSITOL-SPECIFIC PHOSPHOLIPASE C | | Authors: | Heinz, D.W. | | Deposit date: | 1997-07-17 | | Release date: | 1998-01-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Probing the roles of active site residues in phosphatidylinositol-specific phospholipase C from Bacillus cereus by site-directed mutagenesis.
Biochemistry, 36, 1997
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2JID
 | | Human Dipeptidyl peptidase IV in complex with 1-(3,4-Dimethoxy-phenyl) -3-m-tolyl-piperidine-4-ylamine | | Descriptor: | (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIPEPTIDYL PEPTIDASE 4 | | Authors: | Hennig, M, Stihle, M, Luebbers, T, Thoma, R. | | Deposit date: | 2007-02-28 | | Release date: | 2008-05-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 1,3-Disubstituted 4-Aminopiperidines as Useful Tools in the Optimization of the 2-Aminobenzo[A]Quinolizine Dipeptidyl Peptidase Iv Inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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6VCF
 | | Crystal structure of Nitrosotalea devanaterra carotenoid cleavage dioxygenase, iron form | | Descriptor: | BICARBONATE ION, CHLORIDE ION, FE (II) ION, ... | | Authors: | Daruwalla, A, Shi, W, Kiser, P.D. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.687 Å) | | Cite: | Structural basis for carotenoid cleavage by an archaeal carotenoid dioxygenase.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4BGV
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2MA5
 | | Solution NMR structure of PHD type Zinc finger domain of Lysine-specific demethylase 5B (PLU-1/JARID1B) from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR7375C | | Descriptor: | Lysine-specific demethylase 5B, ZINC ION | | Authors: | Hassan, F, Ramelot, T.A, Yang, Y, Cort, J.R, Janjua, H, Kohan, E, Lee, D, Xiao, R, Acton, T.B, Everett, J.K, Montelione, G.T, Kennedy, M.A, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2013-06-28 | | Release date: | 2013-08-14 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution NMR structure of PHD type Zinc finger domain of Lysine-specific
demethylase 5B (PLU-1/JARID1B) from Homo sapiens, Northeast Structural
Genomics Consortium (NESG) Target HR7375C
To be Published
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3PID
 | | The apo-form UDP-glucose 6-dehydrogenase with a C-terminal six-histidine tag | | Descriptor: | UDP-glucose 6-dehydrogenase | | Authors: | Chen, Y.-Y, Ko, T.-P, Lin, C.-H, Chen, W.-H, Wang, A.H.-J. | | Deposit date: | 2010-11-06 | | Release date: | 2011-09-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Conformational change upon product binding to Klebsiella pneumoniae UDP-glucose dehydrogenase: a possible inhibition mechanism for the key enzyme in polymyxin resistance.
J.Struct.Biol., 175, 2011
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4ASI
 | | Crystal structure of human ACACA C-terminal domain | | Descriptor: | ACETYL-COA CARBOXYLASE 1 | | Authors: | Froese, D.S, Muniz, J.R.C, Kiyani, W, Krojer, T, Vollmar, M, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, Yue, W.W. | | Deposit date: | 2012-05-01 | | Release date: | 2012-08-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of Human Acaca C-Terminal Domain
To be Published
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8G9B
 | | Human IMPDH2 mutant - L245P, treated with GTP, ATP, IMP, and NAD+; compressed filament segment reconstruction | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, INOSINIC ACID, ... | | Authors: | O'Neill, A.G, Kollman, J.M. | | Deposit date: | 2023-02-21 | | Release date: | 2023-04-19 | | Last modified: | 2023-08-09 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Neurodevelopmental disorder mutations in the purine biosynthetic enzyme IMPDH2 disrupt its allosteric regulation.
J.Biol.Chem., 299, 2023
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8G8F
 | | Human IMPDH2 mutant - L245P, treated with ATP, IMP, and NAD+; extended filament segment reconstruction | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase 2, ... | | Authors: | O'Neill, A.G, Kollman, J.M. | | Deposit date: | 2023-02-17 | | Release date: | 2023-04-19 | | Last modified: | 2023-08-09 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Neurodevelopmental disorder mutations in the purine biosynthetic enzyme IMPDH2 disrupt its allosteric regulation.
J.Biol.Chem., 299, 2023
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8EID
 | | Co-crystal structure of Chaetomium glucosidase with compound 14 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-09-14 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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3O95
 | | Crystal Structure of Human DPP4 Bound to TAK-100 | | 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-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yano, J.K, Aertgeerts, K. | | Deposit date: | 2010-08-03 | | Release date: | 2011-01-26 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery of a 3-Pyridylacetic Acid Derivative (TAK-100) as a Potent, Selective and Orally Active Dipeptidyl Peptidase IV (DPP-4) Inhibitor.
J.Med.Chem., 53, 2011
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6VSE
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2K4C
 | | tRNAPhe-based homology model for tRNAVal refined against base N-H RDCs in two media and SAXS data | | Descriptor: | 76-MER | | Authors: | Grishaev, A, Ying, J, Canny, M.D, Pardi, A, Bax, A. | | Deposit date: | 2008-06-04 | | Release date: | 2008-12-09 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR, SOLUTION SCATTERING | | Cite: | Solution structure of tRNAVal from refinement of homology model against residual dipolar coupling and SAXS data.
J.Biomol.Nmr, 42, 2008
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3OC0
 | | Structure of human DPP-IV with HTS hit (2S,3S,11bS)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine | | Descriptor: | (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | | Authors: | Hennig, M, Stihle, M, Thoma, R. | | Deposit date: | 2010-08-09 | | Release date: | 2010-08-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of carmegliptin: A potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
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3ZVE
 | | 3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 84 | | Descriptor: | 3C PROTEASE, O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide | | Authors: | Tan, J, Perbandt, M, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2011-07-24 | | Release date: | 2012-08-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
J.Virol., 87, 2013
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3ZVB
 | | 3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 81 | | Descriptor: | 3C PROTEASE, ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]AMINO}-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE | | Authors: | Tan, J, Perbandt, M, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2011-07-24 | | Release date: | 2012-08-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | 3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
J.Virol., 87, 2013
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