5VGI
 
 | | Crystal Structure of KDM4 with the Small Molecule Inhibitor QC6352 | | Descriptor: | 3-[({(1R)-6-[methyl(phenyl)amino]-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: | 2017-04-11 | | Release date: | 2017-09-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models.
ACS Med Chem Lett, 8, 2017
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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
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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
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7M2F
 | | CDK2 with compound 14 inhibitor with carboxylate | | Descriptor: | Cyclin-dependent kinase 2, [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid | | Authors: | Longenecker, K.L, Qiu, W, Korepanova, A, Tong, Y. | | Deposit date: | 2021-03-16 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.632 Å) | | Cite: | Balancing Properties with Carboxylates: A Lead Optimization Campaign for Selective and Orally Active CDK9 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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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: | 2024-10-16 | | 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
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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
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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
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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: | 2024-11-13 | | 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
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9ARN
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9ARP
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3SJH
 | | Crystal Structure of a chimera containing the N-terminal domain (residues 8-29) of drosophila Ciboulot and the C-terminal domain (residues 18-44) of bovine Thymosin-beta4, bound to G-actin-ATP-Latrunculin A | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Renault, L, Husson, C, Carlier, M.F, Didry, D. | | Deposit date: | 2011-06-21 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | How a single residue in individual beta-thymosin/WH2 domains controls their functions in actin assembly
Embo J., 31, 2012
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8W37
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8W2Y
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8W32
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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
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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
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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
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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
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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
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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: | 2025-01-15 | | 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
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7SFR
 | | Unmethylated Mtb Ribosome 50S with SEQ-9 | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | Authors: | Xing, Z, Cui, Z, Zhang, J, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2021-10-04 | | Release date: | 2022-10-12 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Discovery of natural-product-derived sequanamycins as potent oral anti-tuberculosis agents.
Cell, 186, 2023
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7SLX
 | | Vanin-1 complexed with Compound 11 | | Descriptor: | (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2021-10-25 | | Release date: | 2022-01-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
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7SLV
 | | Vanin-1 complexed with Compound 3 | | Descriptor: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2021-10-25 | | Release date: | 2022-01-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
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7SLY
 | | Vanin-1 complexed with Compound 27 | | Descriptor: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2021-10-25 | | Release date: | 2022-01-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
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5HOR
 | | Crystal structure of c-Met-M1250T in complex with SAR125844. | | Descriptor: | 1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea, Hepatocyte growth factor receptor | | Authors: | Vallee, F, Houtmann, J, Marquette, J.-P. | | Deposit date: | 2016-01-19 | | Release date: | 2016-11-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844).
J.Med.Chem., 59, 2016
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