7VIA
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![BU of 7via by Molmil](/molmil-images/mine/7via) | |
7VIK
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1D7W
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6NKO
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![BU of 6nko by Molmil](/molmil-images/mine/6nko) | Crystal structure of ForH | Descriptor: | ForH | Authors: | Zheng, J, Irani, S, Zhang, Y. | Deposit date: | 2019-01-07 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.403 Å) | Cite: | Identification of the Formycin A Biosynthetic Gene Cluster from Streptomyces kaniharaensis Illustrates the Interplay between Biological Pyrazolopyrimidine Formation and de Novo Purine Biosynthesis. J. Am. Chem. Soc., 141, 2019
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8GU7
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![BU of 8gu7 by Molmil](/molmil-images/mine/8gu7) | |
8GT9
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![BU of 8gt9 by Molmil](/molmil-images/mine/8gt9) | |
5H25
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![BU of 5h25 by Molmil](/molmil-images/mine/5h25) | EED in complex with PRC2 allosteric inhibitor compound 11 | Descriptor: | 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-10-14 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy J. Med. Chem., 60, 2017
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5H24
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![BU of 5h24 by Molmil](/molmil-images/mine/5h24) | EED in complex with PRC2 allosteric inhibitor compound 8 | Descriptor: | 5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-10-14 | Release date: | 2017-01-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy J. Med. Chem., 60, 2017
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7FI4
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![BU of 7fi4 by Molmil](/molmil-images/mine/7fi4) | Structure of AcrIF13 | Descriptor: | AcrIF13 | Authors: | Feng, Y, Gao, T. | Deposit date: | 2021-07-30 | Release date: | 2022-07-06 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (3.03 Å) | Cite: | Mechanistic insights into the inhibition of the CRISPR-Cas surveillance complex by anti-CRISPR protein AcrIF13. J.Biol.Chem., 298, 2022
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1NL6
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![BU of 1nl6 by Molmil](/molmil-images/mine/1nl6) | |
1NLJ
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5KIQ
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![BU of 5kiq by Molmil](/molmil-images/mine/5kiq) | SrpA with sialyl LewisX | Descriptor: | ACETATE ION, CALCIUM ION, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Iverson, T.M. | Deposit date: | 2016-06-16 | Release date: | 2017-05-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.638 Å) | Cite: | Structures of the Streptococcus sanguinis SrpA Binding Region with Human Sialoglycans Suggest Features of the Physiological Ligand. Biochemistry, 2016
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5HEX
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![BU of 5hex by Molmil](/molmil-images/mine/5hex) | Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-benzenesulfonamide glucosamine | Descriptor: | 2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glucopyranos e, Hexokinase-2 | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | Deposit date: | 2016-01-06 | Release date: | 2016-03-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.734 Å) | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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5HG1
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![BU of 5hg1 by Molmil](/molmil-images/mine/5hg1) | Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine | Descriptor: | 2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose, 6-O-phosphono-beta-D-glucopyranose, CITRATE ANION, ... | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | Deposit date: | 2016-01-07 | Release date: | 2016-03-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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5HFU
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![BU of 5hfu by Molmil](/molmil-images/mine/5hfu) | Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine | Descriptor: | Hexokinase-2, ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | Deposit date: | 2016-01-07 | Release date: | 2016-03-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.923 Å) | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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5OIN
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![BU of 5oin by Molmil](/molmil-images/mine/5oin) | InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide | Authors: | Convery, M.A. | Deposit date: | 2017-07-19 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIQ
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![BU of 5oiq by Molmil](/molmil-images/mine/5oiq) | InhA (T2A mutant) complexed with 2,6-dimethyl-3-phenylpyridin-4(1H)-one | Descriptor: | 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Convery, M.A. | Deposit date: | 2017-07-19 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIP
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5OIC
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![BU of 5oic by Molmil](/molmil-images/mine/5oic) | InhA (T2A mutant) complexed with (4-((1H-pyrazol-1-yl)methyl)phenyl)methanol | Descriptor: | 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Convery, M.A. | Deposit date: | 2017-07-18 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIO
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![BU of 5oio by Molmil](/molmil-images/mine/5oio) | InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine | Descriptor: | 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Convery, M.A. | Deposit date: | 2017-07-19 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIM
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5OIT
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5OIR
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5OIF
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![BU of 5oif by Molmil](/molmil-images/mine/5oif) | InhA (T2A mutant) complexed with 1-benzyl-3-methyl-1H-pyrazol-5-amine | Descriptor: | 5-methyl-2-(phenylmethyl)pyrazol-3-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Convery, M.A. | Deposit date: | 2017-07-18 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIL
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![BU of 5oil by Molmil](/molmil-images/mine/5oil) | InhA (T2A mutant) complexed with 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea | Descriptor: | 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea, 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Convery, M.A. | Deposit date: | 2017-07-19 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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