1CEG
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![BU of 1ceg by Molmil](/molmil-images/mine/1ceg) | CEPHALOTHIN COMPLEXED WITH DD-PEPTIDASE | Descriptor: | CEPHALOTHIN GROUP, D-ALANYL-D-ALANINE CARBOXYPEPTIDASE TRANSPEPTIDASE | Authors: | Knox, J.R, Kuzin, A.P. | Deposit date: | 1995-01-12 | Release date: | 1996-10-14 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Binding of cephalothin and cefotaxime to D-ala-D-ala-peptidase reveals a functional basis of a natural mutation in a low-affinity penicillin-binding protein and in extended-spectrum beta-lactamases. Biochemistry, 34, 1995
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1CEF
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![BU of 1cef by Molmil](/molmil-images/mine/1cef) | CEFOTAXIME COMPLEXED WITH THE STREPTOMYCES R61 DD-PEPTIDASE | Descriptor: | CEFOTAXIME, C3' cleaved, open, ... | Authors: | Knox, J.R, Kuzin, A.P. | Deposit date: | 1995-01-12 | Release date: | 1996-10-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Binding of cephalothin and cefotaxime to D-ala-D-ala-peptidase reveals a functional basis of a natural mutation in a low-affinity penicillin-binding protein and in extended-spectrum beta-lactamases. Biochemistry, 34, 1995
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6AEJ
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![BU of 6aej by Molmil](/molmil-images/mine/6aej) | Crystal structure of human FTO in complex with small-molecule inhibitors | Descriptor: | (E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile, Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION | Authors: | Wang, Y, Cao, R, Peng, S, Zhang, W, Huang, N. | Deposit date: | 2018-08-05 | Release date: | 2019-06-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1. Sci Transl Med, 11, 2019
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4HGT
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![BU of 4hgt by Molmil](/molmil-images/mine/4hgt) | Crystal structure of ck1d with compound 13 | Descriptor: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform delta | Authors: | Huang, X. | Deposit date: | 2012-10-08 | Release date: | 2012-11-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors. ACS Med Chem Lett, 3, 2012
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6AK4
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![BU of 6ak4 by Molmil](/molmil-images/mine/6ak4) | Crystal structure of human FTO in complex with small-molecule inhibitors | Descriptor: | (~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide, Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION | Authors: | Wang, Y, Cao, R, Peng, S, Zhang, W, Huang, N. | Deposit date: | 2018-08-30 | Release date: | 2019-07-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1. Sci Transl Med, 11, 2019
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4ZZJ
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![BU of 4zzj by Molmil](/molmil-images/mine/4zzj) | SIRT1/Activator/Substrate Complex | Descriptor: | (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide, Ac-p53, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Dai, H. | Deposit date: | 2015-05-22 | Release date: | 2015-07-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7403 Å) | Cite: | Crystallographic structure of a small molecule SIRT1 activator-enzyme complex. Nat Commun, 6, 2015
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4ZZH
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![BU of 4zzh by Molmil](/molmil-images/mine/4zzh) | SIRT1/Activator Complex | Descriptor: | (4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide, NAD-dependent protein deacetylase sirtuin-1, ZINC ION | Authors: | Dai, H. | Deposit date: | 2015-05-22 | Release date: | 2015-07-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.1001 Å) | Cite: | Crystallographic structure of a small molecule SIRT1 activator-enzyme complex. Nat Commun, 6, 2015
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4ZZI
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![BU of 4zzi by Molmil](/molmil-images/mine/4zzi) | SIRT1/Activator/Inhibitor Complex | Descriptor: | (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide, 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, NAD-dependent protein deacetylase sirtuin-1, ... | Authors: | Dai, H. | Deposit date: | 2015-05-22 | Release date: | 2015-07-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7346 Å) | Cite: | Crystallographic structure of a small molecule SIRT1 activator-enzyme complex. Nat Commun, 6, 2015
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4E5P
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![BU of 4e5p by Molmil](/molmil-images/mine/4e5p) | |
4EBF
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![BU of 4ebf by Molmil](/molmil-images/mine/4ebf) | |
4E5K
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![BU of 4e5k by Molmil](/molmil-images/mine/4e5k) | |
4HGL
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![BU of 4hgl by Molmil](/molmil-images/mine/4hgl) | Crystal structure of ck1g3 with compound 1 | Descriptor: | 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3, SULFATE ION | Authors: | Huang, X. | Deposit date: | 2012-10-08 | Release date: | 2012-11-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors. ACS Med Chem Lett, 3, 2012
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4E5N
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![BU of 4e5n by Molmil](/molmil-images/mine/4e5n) | Thermostable phosphite dehydrogenase in complex with NAD | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Thermostable phosphite dehydrogenase | Authors: | Zou, Y, Zhang, H, Nair, S.K. | Deposit date: | 2012-03-14 | Release date: | 2012-05-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structures of phosphite dehydrogenase provide insights into nicotinamide cofactor regeneration. Biochemistry, 51, 2012
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4E5M
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![BU of 4e5m by Molmil](/molmil-images/mine/4e5m) | |
5B6I
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![BU of 5b6i by Molmil](/molmil-images/mine/5b6i) | Structure of fluorinase from Streptomyces sp. MA37 | Descriptor: | ADENOSINE, Fluorinase, METHIONINE | Authors: | Xue, B, Robinson, R.C. | Deposit date: | 2016-05-29 | Release date: | 2016-10-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Directed Evolution of a Fluorinase for Improved Fluorination Efficiency with a Non-native Substrate Angew.Chem.Int.Ed.Engl., 55, 2016
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3OK8
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![BU of 3ok8 by Molmil](/molmil-images/mine/3ok8) | I-BAR OF PinkBAR | Descriptor: | Brain-specific angiogenesis inhibitor 1-associated protein 2-like protein 2, GLYCEROL | Authors: | Boczkowska, M, Rebowski, G, Saarikangas, J, Lappalainen, P, Dominguez, R. | Deposit date: | 2010-08-24 | Release date: | 2011-07-13 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Pinkbar is an epithelial-specific BAR domain protein that generates planar membrane structures. Nat.Struct.Mol.Biol., 18, 2011
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6VKV
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![BU of 6vkv by Molmil](/molmil-images/mine/6vkv) | |
3HWP
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![BU of 3hwp by Molmil](/molmil-images/mine/3hwp) | Crystal structure and computational analyses provide insights into the catalytic mechanism of 2, 4-diacetylphloroglucinol hydrolase PhlG from Pseudomonas fluorescens | Descriptor: | CHLORIDE ION, NICKEL (II) ION, PhlG, ... | Authors: | He, Y.-X, Huang, L, Xue, Y, Fei, X, Teng, Y.-B, Zhou, C.-Z. | Deposit date: | 2009-06-18 | Release date: | 2009-12-15 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure and Computational Analyses Provide Insights into the Catalytic Mechanism of 2,4-Diacetylphloroglucinol Hydrolase PhlG from Pseudomonas fluorescens. J.Biol.Chem., 285, 2010
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4YH3
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![BU of 4yh3 by Molmil](/molmil-images/mine/4yh3) | Crystal structure of human BRD4(1) in complex with 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19a) | Descriptor: | 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4 | Authors: | White, A, Lakshminarasimhan, D, Suto, R.K. | Deposit date: | 2015-02-26 | Release date: | 2016-01-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design. Bioorg.Med.Chem.Lett., 25, 2015
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4YH4
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![BU of 4yh4 by Molmil](/molmil-images/mine/4yh4) | Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d) | Descriptor: | 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL, ... | Authors: | Lakshminarasimhan, D, White, A, Suto, R.K. | Deposit date: | 2015-02-26 | Release date: | 2016-01-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design. Bioorg.Med.Chem.Lett., 25, 2015
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4G59
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3O50
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![BU of 3o50 by Molmil](/molmil-images/mine/3o50) | Crystal structure of benzamide 9 bound to AuroraA | Descriptor: | N-{3-methyl-4-[(3-pyrimidin-4-ylpyridin-2-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide, cDNA FLJ58295, highly similar to Serine/threonine-protein kinase 6 | Authors: | Huang, X. | Deposit date: | 2010-07-27 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor. J.Med.Chem., 53, 2010
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4HGS
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![BU of 4hgs by Molmil](/molmil-images/mine/4hgs) | Crystal structure of ck1gs with compound 13 | Descriptor: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3 | Authors: | Huang, X. | Deposit date: | 2012-10-08 | Release date: | 2012-11-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of ck1gs with compound 13 Acs Med.Chem.Lett
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8WFX
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![BU of 8wfx by Molmil](/molmil-images/mine/8wfx) | Cryo-EM structure of CRISPR-Csm effector complex from Mycobacterium canettii | Descriptor: | CRISPR system Cms endoribonuclease Csm3, CRISPR system Cms protein Csm2, CRISPR system Cms protein Csm4, ... | Authors: | Huo, Y, Ma, X, Jiang, T. | Deposit date: | 2023-09-20 | Release date: | 2024-07-31 | Method: | ELECTRON MICROSCOPY (3.73 Å) | Cite: | Type-III-A structure of mycobacteria CRISPR-Csm complexes involving atypical crRNAs. Int.J.Biol.Macromol., 260, 2024
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3O51
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![BU of 3o51 by Molmil](/molmil-images/mine/3o51) | Crystal structure of anthranilamide 10 bound to AuroraA | Descriptor: | N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide, cDNA FLJ58295, highly similar to Serine/threonine-protein kinase 6 | Authors: | Huang, X. | Deposit date: | 2010-07-27 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor. J.Med.Chem., 53, 2010
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