3PKJ
 
 | | Human SIRT6 crystal structure in complex with 2'-N-Acetyl ADP ribose | | Descriptor: | NAD-dependent deacetylase sirtuin-6, SULFATE ION, UNKNOWN ATOM OR ION, ... | | Authors: | Pan, P.W, Dong, A, Qiu, W, Loppnau, P, Wang, J, Ravichandran, M, Walker, J.R, Bountra, C, Weigelt, J, Arrowsmith, C.H, Min, J, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-11-11 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure and biochemical functions of SIRT6.
J.Biol.Chem., 286, 2011
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3TPE
 | | The phipa p3121 structure | | Descriptor: | Serine/threonine-protein kinase HipA | | Authors: | Schumacher, M.A, Link, T, Brennan, R.G. | | Deposit date: | 2011-09-07 | | Release date: | 2012-10-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Role of Unusual P Loop Ejection and Autophosphorylation in HipA-Mediated Persistence and Multidrug Tolerance.
Cell Rep, 2, 2012
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3TPB
 | | Structure of HipA(S150A) | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, Serine/threonine-protein kinase HipA | | Authors: | schumacher, M.A. | | Deposit date: | 2011-09-07 | | Release date: | 2012-10-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Role of Unusual P Loop Ejection and Autophosphorylation in HipA-Mediated Persistence and Multidrug Tolerance.
Cell Rep, 2, 2012
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3TPV
 | | Structure of pHipA bound to ADP | | Descriptor: | ADENINE, SULFATE ION, Serine/threonine-protein kinase HipA | | Authors: | Schumacher, M.A, Link, T.M, Brennan, R.G. | | Deposit date: | 2011-09-08 | | Release date: | 2012-10-03 | | Last modified: | 2012-10-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Role of Unusual P Loop Ejection and Autophosphorylation in HipA-Mediated Persistence and Multidrug Tolerance.
Cell Rep, 2, 2012
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3TPD
 | | Structure of pHipA, monoclinic form | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, Serine/threonine-protein kinase HipA | | Authors: | schumacher, M.A, link, T, Brennan, R.G. | | Deposit date: | 2011-09-07 | | Release date: | 2012-10-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Role of Unusual P Loop Ejection and Autophosphorylation in HipA-Mediated Persistence and Multidrug Tolerance.
Cell Rep, 2, 2012
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3TPT
 | | Structure of HipA(D309Q) bound to ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, SULFATE ION, ... | | Authors: | schumacher, M.A, link, T, Brennan, R.G. | | Deposit date: | 2011-09-08 | | Release date: | 2012-10-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Role of Unusual P Loop Ejection and Autophosphorylation in HipA-Mediated Persistence and Multidrug Tolerance.
Cell Rep, 2, 2012
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8CP6
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3C6G
 | | Crystal structure of CYP2R1 in complex with vitamin D3 | | Descriptor: | (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL, Cycloheptakis-(1-4)-(alpha-D-glucopyranose), Cytochrome P450 2R1, ... | | Authors: | Strushkevich, N.V, Min, J, Loppnau, P, Tempel, W, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Plotnikov, A.N, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-02-04 | | Release date: | 2008-02-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural analysis of CYP2R1 in complex with vitamin D3.
J.Mol.Biol., 380, 2008
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3L58
 | | Structure of BACE Bound to SCH589432 | | Descriptor: | Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3L5E
 | | Structure of BACE Bound to SCH736062 | | Descriptor: | (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3L5D
 | | Structure of BACE Bound to SCH723873 | | Descriptor: | 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3L5C
 | | Structure of BACE Bound to SCH723871 | | Descriptor: | 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3L5F
 | | Structure of BACE Bound to SCH736201 | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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8RW3
 | | Crystal Structure of Agd31B, alpha-transglucosylase, complexed with a non-covalent 1,2- Cyclophellitol aziridine | | Descriptor: | (1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, 1,2-ETHANEDIOL, OXALATE ION, ... | | Authors: | Moran, E, Davies, G, Ofamn, T, Heming, J, Nin-Hill, A, Kullmer, F, Steneker, R, Klein, A, Bennett, M, Ruijgrok, G, Kok, K, Aerts, J, Van der Marel, G, Rovira, C, Artola, M, Codee, J, Overkleeft, H. | | Deposit date: | 2024-02-02 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Conformational and Electronic Variations in 1,2- and 1,5a-Cyclophellitols and their Impact on Retaining alpha-Glucosidase Inhibition.
Chemistry, 30, 2024
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6XOG
 | | Structure of SUMO1-ML786519 adduct bound to SAE | | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | | Authors: | Sintchak, M, Lane, W, Bump, N. | | Deposit date: | 2020-07-07 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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6XOH
 | | Structure of SUMO1-ML00789344 adduct bound to SAE | | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | | Authors: | Sintchak, M, Lane, W, Bump, N. | | Deposit date: | 2020-07-07 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.226 Å) | | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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6XOI
 | | Structure of SUMO1-ML00752641 adduct bound to SAE | | Descriptor: | SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ... | | Authors: | Sintchak, M, Lane, W, Bump, N. | | Deposit date: | 2020-07-07 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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6FWX
 | | Chimeric titin Z1Z2-Z1Z2 tandem (Z1212) functionalized with a GRGDS exogenous peptide from fibronectin | | Descriptor: | 1,2-ETHANEDIOL, Titin,Titin,Titin | | Authors: | Mayans, O, Fleming, J, Hill, C. | | Deposit date: | 2018-03-07 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Self-Assembling Proteins as High-Performance Substrates for Embryonic Stem Cell Self-Renewal.
Adv. Mater. Weinheim, 31, 2019
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8FEY
 | | Solution structure of Pmu1a | | Descriptor: | Pmu1a toxin | | Authors: | Daly, N.L, Wilson, D.T. | | Deposit date: | 2022-12-07 | | Release date: | 2023-03-29 | | Last modified: | 2023-08-02 | | Method: | SOLUTION NMR | | Cite: | Pmu1a, a novel spider toxin with dual inhibitory activity at pain targets hNa V 1.7 and hCa V 3 voltage-gated channels.
Febs J., 290, 2023
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7AG5
 | | Structure of the Laspartomycin C double mutant G4D D-allo-Thr9D-Dap in complex with Geranyl phosphate | | Descriptor: | (~{E})-13-methyltetradec-2-enoic acid, CALCIUM ION, Geranyl phosphate, ... | | Authors: | Zeronian, M.R, Pearce, N.M, Wood, T.M, Martin, N.I, Janssen, B.J.C. | | Deposit date: | 2020-09-21 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Mechanistic insights into the C55-P targeting lipopeptide antibiotics revealed by structure-activity studies and high-resolution crystal structures
Chem Sci, 13, 2022
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7ANY
 | | Structure of the Laspartomycin C Friulimicin-like mutant in complex with Geranyl phosphate | | Descriptor: | CADMIUM ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Zeronian, M.R, Pearce, N.M, Lutz, M, Wood, T.M, Martin, N.I, Janssen, B.J.C. | | Deposit date: | 2020-10-13 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.135 Å) | | Cite: | Mechanistic insights into the C55-P targeting lipopeptide antibiotics revealed by structure-activity studies and high-resolution crystal structures
Chem Sci, 13, 2022
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8CIJ
 | | CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one | | Descriptor: | 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Musil, D, Toure, M. | | Deposit date: | 2023-02-09 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.821 Å) | | Cite: | Discovery of quinazoline HPK1 inhibitors with high cellular potency.
Bioorg.Med.Chem., 92, 2023
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8CDW
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8CCX
 | | Human SOD1 in complex with S-XL6 cross-linker | | Descriptor: | COPPER (II) ION, DIMETHYL SULFOXIDE, SULFATE ION, ... | | Authors: | Antonyuk, S.V, Hossain, A, Agar, J.N, Hasnain, S.S. | | Deposit date: | 2023-01-27 | | Release date: | 2023-12-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.665 Å) | | Cite: | Evaluating protein cross-linking as a therapeutic strategy to stabilize SOD1 variants in a mouse model of familial ALS.
Plos Biol., 22, 2024
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4G22
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