5T2F
 
 | | Structure of the FHA1 domain of Rad53 bound to the BRCT domain of Dbf4 | | Descriptor: | 1,2-ETHANEDIOL, DDK kinase regulatory subunit DBF4,Serine/threonine-protein kinase RAD53 chimeric protein | | Authors: | Guarne, A, Almawi, A.W, Matthews, L.A. | | Deposit date: | 2016-08-23 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | 'AND' logic gates at work: Crystal structure of Rad53 bound to Dbf4 and Cdc7.
Sci Rep, 6, 2016
|
|
5T2S
 | | Structure of the FHA1 domain of Rad53 bound simultaneously to the BRCT domain of Dbf4 and a phosphopeptide. | | Descriptor: | ASP-GLY-GLU-SER-TPO-ASP-GLU-ASP-ASP, DDK kinase regulatory subunit DBF4,Serine/threonine-protein kinase RAD53, GLYCEROL | | Authors: | Guarne, A, Almawi, A, Matthews, L. | | Deposit date: | 2016-08-24 | | Release date: | 2016-10-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 'AND' logic gates at work: Crystal structure of Rad53 bound to Dbf4 and Cdc7.
Sci Rep, 6, 2016
|
|
5VMP
 | | Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 | | Descriptor: | 3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | | Authors: | Hosfield, D.J. | | Deposit date: | 2017-04-28 | | Release date: | 2017-09-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models.
ACS Med Chem Lett, 8, 2017
|
|
6CG1
 | | Crystal Structure of KDM4A with Compound 14 | | Descriptor: | 3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | | Authors: | Hosfield, D.J, Nie, Z. | | Deposit date: | 2018-02-19 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structure-based design and discovery of potent and selective KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
|
|
6CG2
 | | Crystal Structure of KDM4A with Compound 8 | | Descriptor: | 2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | | Authors: | Hosfield, D.J, Nie, Z. | | Deposit date: | 2018-02-19 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structure-based design and discovery of potent and selective KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
|
|
2OAE
 | | Crystal structure of rat dipeptidyl peptidase (DPPIV) with thiazole-based peptide mimetic #31 | | Descriptor: | Dipeptidyl peptidase 4, N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE, SULFATE ION | | Authors: | Longenecker, K.L, Shuai, Q, Patel, J, Wiedeman, P. | | Deposit date: | 2006-12-15 | | Release date: | 2007-02-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibitors from a lead-like screening hit.
Bioorg.Med.Chem.Lett., 17, 2007
|
|
2OQV
 | | Human Dipeptidyl Peptidase IV (DPP4) with piperidine-constrained phenethylamine | | Descriptor: | (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE, Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) | | Authors: | Pei, Z, Li, X, von Geldern, T.W, Longenecker, K.L, Pireh, D, Stewart, K.D. | | Deposit date: | 2007-02-01 | | Release date: | 2007-04-24 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines as Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors.
J.Med.Chem., 50, 2007
|
|
2LW3
 | | Solution structure of the soluble domain of MmpS4 from Mycobacterium tuberculosis | | Descriptor: | Putative membrane protein mmpS4 | | Authors: | Xi, Z, Sun, P, Wang, W, Lai, C, Wu, F, Tian, C. | | Deposit date: | 2012-07-19 | | Release date: | 2013-03-13 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Discovery of a Siderophore Export System Essential for Virulence of Mycobacterium tuberculosis
Plos Pathog., 9, 2013
|
|
4LP6
 | | Crystal Structure of Human Carbonic Anhydrase II in complex with a quinoline oligoamide foldamer | | Descriptor: | 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid, Carbonic anhydrase 2, ZINC ION | | Authors: | Buratto, J, Granier, T, Langlois D'estaintot, B, Huc, I, Gallois, B. | | Deposit date: | 2013-07-15 | | Release date: | 2013-10-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure of a complex formed by a protein and a helical aromatic oligoamide foldamer at 2.1 angstrom resolution.
Angew.Chem.Int.Ed.Engl., 53, 2014
|
|
7X53
 | | cytochrome P450 monooxygenase | | Descriptor: | Cytochrome P450 family protein, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yan, Y, Zheng, C. | | Deposit date: | 2022-03-03 | | Release date: | 2023-03-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Structure of cytochrome P450 monooxygenase at 3.35 Angstroms resolution.
To Be Published
|
|
1F9D
 | | Crystal structure of the cellulase CEL48F from C. cellulolyticum in complex with cellotetraose | | Descriptor: | CALCIUM ION, ENDO-1,4-BETA-GLUCANASE F, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | | Authors: | Parsiegla, G, Reverbel-Leroy, C, Tardif, C, Belaich, J.P, Driguez, H, Haser, R. | | Deposit date: | 2000-07-10 | | Release date: | 2000-08-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of the Cellulase Cel48F in Complex with Inhibitors and Substrates Give Insights Into its Processive Action
Biochemistry, 39, 2000
|
|
7QZN
 | | Amine Dehydrogenase from Cystobacter fuscus (CfusAmDH) W145A mutant with NAD+ | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Amine Dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Bennett, M, Ducrot, L, Vaxelaire-Vergne, C, Grogan, G. | | Deposit date: | 2022-01-31 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Cover Feature: Expanding the Substrate Scope of Native Amine Dehydrogenases through In Silico Structural Exploration and Targeted Protein Engineering (ChemCatChem 22/2022)
Chemcatchem, 14, 2022
|
|
7QZL
 | | Amine Dehydrogenase from Cystobacter fuscus (CfusAmDH) W145A mutant with NADP+ and pentylamine | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, AMYLAMINE, Amine Dehydrogenase, ... | | Authors: | Bennett, M, Ducrot, L, Vaxelaire-Vergne, C, Grogan, G. | | Deposit date: | 2022-01-31 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Cover Feature: Expanding the Substrate Scope of Native Amine Dehydrogenases through In Silico Structural Exploration and Targeted Protein Engineering (ChemCatChem 22/2022)
Chemcatchem, 14, 2022
|
|
7R09
 | | Amine Dehydrogenase MATOUAmDH2 in complex with NADP+ and Cyclohexylamine | | Descriptor: | Amine Dehydrogenase, CYCLOHEXYLAMMONIUM ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Bennett, M, Ducrot, L, Vaxelaire-Vergne, C, Grogan, G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure and Mutation of the Native Amine Dehydrogenase MATOUAmDH2.
Chembiochem, 23, 2022
|
|
6KQQ
 | | NSD1 SET domain in complex with BT3 and SAM | | Descriptor: | 2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol, 2-azanyl-6-sulfanyl-1,3-benzothiazol-4-ol, CALCIUM ION, ... | | Authors: | Cho, H.J, Cierpicki, T. | | Deposit date: | 2019-08-18 | | Release date: | 2020-09-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Covalent inhibition of NSD1 histone methyltransferase.
Nat.Chem.Biol., 16, 2020
|
|
5EGP
 | | Crystal structure of the S-methyltransferase TmtA | | Descriptor: | ACETATE ION, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ... | | Authors: | Duell, E.R, Glaser, M, Antes, I, Groll, M, Huber, E.M. | | Deposit date: | 2015-10-27 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Sequential Inactivation of Gliotoxin by the S-Methyltransferase TmtA.
Acs Chem.Biol., 11, 2016
|
|
6KQP
 | | NSD1 SET domain in complex with SAM | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-36 and H4 lysine-20 specific, S-ADENOSYLMETHIONINE, ... | | Authors: | Cho, H.J, Cierpicki, T. | | Deposit date: | 2019-08-18 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Covalent inhibition of NSD1 histone methyltransferase.
Nat.Chem.Biol., 16, 2020
|
|
8BIT
 | | Crystal structure of acyl-CoA synthetase from Metallosphaera sedula in complex with Coenzyme A and acetyl-AMP | | Descriptor: | 4-hydroxybutyrate--CoA ligase 1, COENZYME A, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate | | Authors: | Capra, N, Thunnissen, A.M.W.H, Janssen, D.B. | | Deposit date: | 2022-11-02 | | Release date: | 2023-11-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Adapting an acyl CoA ligase from Metallosphaera sedula for lactam formation by structure-guided protein engineering
Front Catal, 4, 2024
|
|
8BIQ
 | | Crystal structure of acyl-COA synthetase from Metallosphaera sedula in complex with acetyl-AMP | | Descriptor: | 4-hydroxybutyrate--CoA ligase 1, ADENOSINE MONOPHOSPHATE, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate | | Authors: | Capra, N, Thunnissen, A.M.W.H, Janssen, D.B. | | Deposit date: | 2022-11-02 | | Release date: | 2023-11-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Adapting an acyl CoA ligase from Metallosphaera sedula for lactam formation by structure-guided protein engineering
Front Catal, 4, 2024
|
|
7AYZ
 | |
7AYY
 | | Structure of the human 8-oxoguanine DNA Glycosylase hOGG1 in complex with activator TH10785 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, N-glycosylase/DNA lyase, ... | | Authors: | Masuyer, G, Davies, J.R, Stenmark, P. | | Deposit date: | 2020-11-13 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Small-molecule activation of OGG1 increases oxidative DNA damage repair by gaining a new function.
Science, 376, 2022
|
|
7AZ0
 | |
6VER
 | | Human insulin analog: [GluB10,TyrB20]-DOI | | Descriptor: | Insulin A chain, Insulin B chain | | Authors: | Menting, J.G, Chou, D.H.-C, Lawrence, M.C, Xiong, X. | | Deposit date: | 2020-01-02 | | Release date: | 2020-11-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.047 Å) | | Cite: | Mini-Ins: A minimal, bioactive insulin analog with alternative binding modes
not published
|
|
6VES
 | | Human insulin analog: [GluB10,HisA8,ArgA9]-DOI | | Descriptor: | Insulin A chain, Insulin B chain | | Authors: | Menting, J.G, Chou, D.H.-C, Lawrence, M.C, Xiong, X. | | Deposit date: | 2020-01-02 | | Release date: | 2020-11-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Mini-Ins: A Minimal, Bioactive Insulin Analog with Alternative Binding Modes
To Be Published
|
|
6NT2
 | | type 1 PRMT in complex with the inhibitor GSK3368715 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, GLYCEROL, N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine, ... | | Authors: | Concha, N.O. | | Deposit date: | 2019-01-28 | | Release date: | 2019-07-10 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Anti-tumor Activity of the Type I PRMT Inhibitor, GSK3368715, Synergizes with PRMT5 Inhibition through MTAP Loss.
Cancer Cell, 36, 2019
|
|
