6GQQ
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![BU of 6gqq by Molmil](/molmil-images/mine/6gqq) | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 35) | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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6JCG
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![BU of 6jcg by Molmil](/molmil-images/mine/6jcg) | Room temperature structure of HIV-1 Integrase catalytic core domain by serial femtosecond crystallography. | Descriptor: | CACODYLATE ION, Integrase | Authors: | Park, J.H, Shi, Y, Han, J, Li, X, Kim, T.H, Yun, J.H. | Deposit date: | 2019-01-28 | Release date: | 2019-07-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Non-Cryogenic Structure and Dynamics of HIV-1 Integrase Catalytic Core Domain by X-ray Free-Electron Lasers. Int J Mol Sci, 20, 2019
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6GQL
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![BU of 6gql by Molmil](/molmil-images/mine/6gql) | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 35) | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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6GQP
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![BU of 6gqp by Molmil](/molmil-images/mine/6gqp) | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 23) | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | Authors: | Hardy, C.J, Schimpl, M, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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6LAV
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![BU of 6lav by Molmil](/molmil-images/mine/6lav) | |
8TWU
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![BU of 8twu by Molmil](/molmil-images/mine/8twu) | Crystal structure of Cytochrome P450 AspB bound to N1-methylated cyclo-L-Trp-L-Pro | Descriptor: | (3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, Cytochrome P450 AspB, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Gering, H.E, Li, X, Tang, H, Swartz, P.D, Chang, W.-C, Makris, T.M. | Deposit date: | 2023-08-21 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | A Ferric-Superoxide Intermediate Initiates P450-Catalyzed Cyclic Dipeptide Dimerization. J.Am.Chem.Soc., 145, 2023
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7URF
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![BU of 7urf by Molmil](/molmil-images/mine/7urf) | Human HHAT H379C in complex with SHH N-terminal peptide | Descriptor: | 3H02 heavy chain, 3H02 light chain, Digitonin, ... | Authors: | Liu, Y, Qi, X, Li, X. | Deposit date: | 2022-04-21 | Release date: | 2022-07-20 | Last modified: | 2022-08-10 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Mechanisms and inhibition of Porcupine-mediated Wnt acylation. Nature, 607, 2022
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7URE
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![BU of 7ure by Molmil](/molmil-images/mine/7ure) | Human PORCN in complex with palmitoleoylated WNT3A peptide | Descriptor: | 2C11 heavy chain, 2C11 light chain, Digitonin, ... | Authors: | Liu, Y, Qi, X, Li, X. | Deposit date: | 2022-04-21 | Release date: | 2022-07-20 | Last modified: | 2022-08-10 | Method: | ELECTRON MICROSCOPY (3.19 Å) | Cite: | Mechanisms and inhibition of Porcupine-mediated Wnt acylation. Nature, 607, 2022
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7URA
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![BU of 7ura by Molmil](/molmil-images/mine/7ura) | Human PORCN in complex with Palmitoleoyl-CoA | Descriptor: | 2C11 heavy chain, 2C11 light chain, CHOLESTEROL, ... | Authors: | Liu, Y, Qi, X, Li, X. | Deposit date: | 2022-04-21 | Release date: | 2022-07-20 | Last modified: | 2022-08-10 | Method: | ELECTRON MICROSCOPY (3.11 Å) | Cite: | Mechanisms and inhibition of Porcupine-mediated Wnt acylation. Nature, 607, 2022
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7URC
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![BU of 7urc by Molmil](/molmil-images/mine/7urc) | Human PORCN in complex with LGK974 | Descriptor: | 2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide, 2C11 heavy chain, 2C11 light chain, ... | Authors: | Liu, Y, Qi, X, Li, X. | Deposit date: | 2022-04-21 | Release date: | 2022-07-20 | Last modified: | 2022-08-10 | Method: | ELECTRON MICROSCOPY (3.14 Å) | Cite: | Mechanisms and inhibition of Porcupine-mediated Wnt acylation. Nature, 607, 2022
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7URD
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![BU of 7urd by Molmil](/molmil-images/mine/7urd) | Human PORCN in complex with LGK974 and WNT3A peptide | Descriptor: | 2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide, 2C11 heavy chain, 2C11 light chain, ... | Authors: | Liu, Y, Qi, X, Li, X. | Deposit date: | 2022-04-21 | Release date: | 2022-07-20 | Last modified: | 2022-08-10 | Method: | ELECTRON MICROSCOPY (2.92 Å) | Cite: | Mechanisms and inhibition of Porcupine-mediated Wnt acylation. Nature, 607, 2022
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7C4U
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![BU of 7c4u by Molmil](/molmil-images/mine/7c4u) | MicroED structure of orthorhombic Vancomycin at 1.2 A resolution | Descriptor: | CHLORIDE ION, Vancomycin, vancosamine-(1-2)-beta-D-glucopyranose | Authors: | Fan, Q, Zhou, H, Li, X, Wang, J. | Deposit date: | 2020-05-18 | Release date: | 2020-08-12 | Last modified: | 2021-03-17 | Method: | ELECTRON CRYSTALLOGRAPHY (1.2 Å) | Cite: | Precise Control Over Kinetics of Molecular Assembly: Production of Particles with Tunable Sizes and Crystalline Forms. Angew.Chem.Int.Ed.Engl., 59, 2020
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7C4V
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![BU of 7c4v by Molmil](/molmil-images/mine/7c4v) | MicroED structure of anorthic Vancomycin at 1.05 A resolution | Descriptor: | CHLORIDE ION, Vancomycin, vancosamine-(1-2)-beta-D-glucopyranose | Authors: | Fan, Q, Zhou, H, Li, X, Wang, J. | Deposit date: | 2020-05-18 | Release date: | 2020-08-12 | Last modified: | 2023-11-29 | Method: | ELECTRON CRYSTALLOGRAPHY (1.05 Å) | Cite: | Precise Control Over Kinetics of Molecular Assembly: Production of Particles with Tunable Sizes and Crystalline Forms. Angew.Chem.Int.Ed.Engl., 59, 2020
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7XLT
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![BU of 7xlt by Molmil](/molmil-images/mine/7xlt) | Cryo-EM Structure of R-loop monoclonal antibody S9.6 in recognizing RNA:DNA hybrids | Descriptor: | DNA, RNA, S9.6 Fab HC, ... | Authors: | Li, Q, Lin, C, Luo, Z, Li, H, Li, X, Sun, Q. | Deposit date: | 2022-04-22 | Release date: | 2022-05-25 | Last modified: | 2022-08-03 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Cryo-EM structure of R-loop monoclonal antibody S9.6 in recognizing RNA:DNA hybrids. J Genet Genomics, 49, 2022
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7VX2
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![BU of 7vx2 by Molmil](/molmil-images/mine/7vx2) | Crystal Structure of the Y53F/N55A/I80F/L114V/I116V mutant of LEH | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Qu, G, Li, X, Sun, Z.T, Han, X, Liu, W.D. | Deposit date: | 2021-11-12 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.485 Å) | Cite: | Rational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles. Nat Commun, 13, 2022
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7VWD
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![BU of 7vwd by Molmil](/molmil-images/mine/7vwd) | Crystal Structure of the Y53F/N55A mutant of LEH | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Qu, G, Li, X, Sun, Z.T, Han, X, Liu, W.D. | Deposit date: | 2021-11-10 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.153 Å) | Cite: | Rational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles. Nat Commun, 13, 2022
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7VWM
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![BU of 7vwm by Molmil](/molmil-images/mine/7vwm) | Crystal Structure of the Y53F/N55A/I116V mutant of LEH | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Qu, G, Li, X, Sun, Z.T, Han, X, Liu, W.D. | Deposit date: | 2021-11-11 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Rational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles. Nat Commun, 13, 2022
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7F7I
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![BU of 7f7i by Molmil](/molmil-images/mine/7f7i) | Stapled Peptide Inhibitor in complex with PSD95 GK domain | Descriptor: | ACE-ARG-ILE-ARG-ARG-ASP-GLU-TYR-LEU-LYZ-ALA-ILE-GLN-NH2, Disks large homolog 4 | Authors: | Shang, Y, Huang, X, Li, X, Zhang, M. | Deposit date: | 2021-06-29 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.595 Å) | Cite: | Entropy of stapled peptide inhibitors in free state is the major contributor to the improvement of binding affinity with the GK domain. Rsc Chem Biol, 2, 2021
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5XRA
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![BU of 5xra by Molmil](/molmil-images/mine/5xra) | Crystal structure of the human CB1 in complex with agonist AM11542 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol, CHOLESTEROL, ... | Authors: | Hua, T, Vemuri, K, Nikas, P.S, Laprairie, R.B, Wu, Y, Qu, L, Pu, M, Korde, A, Shan, J, Ho, J.H, Han, G.W, Ding, K, Li, X, Liu, H, Hanson, M.A, Zhao, S, Bohn, L.M, Makriyannis, A, Stevens, R.C, Liu, Z.J. | Deposit date: | 2017-06-08 | Release date: | 2017-07-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structures of agonist-bound human cannabinoid receptor CB1 Nature, 547, 2017
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5XR8
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![BU of 5xr8 by Molmil](/molmil-images/mine/5xr8) | Crystal structure of the human CB1 in complex with agonist AM841 | Descriptor: | (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol, CHOLESTEROL, Cannabinoid receptor 1,Flavodoxin,Cannabinoid receptor 1, ... | Authors: | Hua, T, Vemuri, K, Nikas, P.S, Laprairie, R.B, Wu, Y, Qu, L, Pu, M, Korde, A, Shan, J, Ho, J.H, Han, G.W, Ding, K, Li, X, Liu, H, Hanson, M.A, Zhao, S, Bohn, L.M, Makriyannis, A, Stevens, R.C, Liu, Z.J. | Deposit date: | 2017-06-07 | Release date: | 2017-07-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Crystal structures of agonist-bound human cannabinoid receptor CB1. Nature, 547, 2017
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5YEG
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![BU of 5yeg by Molmil](/molmil-images/mine/5yeg) | Crystal structure of CTCF ZFs4-8-Hs5-1a complex | Descriptor: | DNA (5'-D(*AP*CP*TP*TP*TP*AP*AP*CP*CP*AP*GP*CP*AP*GP*AP*GP*GP*GP*CP*G)-3'), DNA (5'-D(*TP*CP*GP*CP*CP*CP*TP*CP*TP*GP*CP*TP*GP*GP*TP*TP*AP*AP*AP*G)-3'), Transcriptional repressor CTCF, ... | Authors: | Yin, M, Wang, J, Wang, M, Li, X. | Deposit date: | 2017-09-17 | Release date: | 2017-11-29 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular mechanism of directional CTCF recognition of a diverse range of genomic sites Cell Res., 27, 2017
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5WQ8
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![BU of 5wq8 by Molmil](/molmil-images/mine/5wq8) | |
5YEL
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![BU of 5yel by Molmil](/molmil-images/mine/5yel) | Crystal structure of CTCF ZFs6-11-gb7CSE | Descriptor: | DNA (26-MER), Transcriptional repressor CTCF, ZINC ION | Authors: | Yin, M, Wang, J, Wang, M, Li, X, Wang, Y. | Deposit date: | 2017-09-18 | Release date: | 2017-11-29 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Molecular mechanism of directional CTCF recognition of a diverse range of genomic sites Cell Res., 27, 2017
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8IHS
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![BU of 8ihs by Molmil](/molmil-images/mine/8ihs) | Cryo-EM structure of ochratoxin A-detoxifying amidohydrolase ADH3 in complex with ochratoxin A | Descriptor: | (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid, Amidohydrolase family protein, ZINC ION | Authors: | Dai, L.H, Niu, D, Huang, J.-W, Li, X, Shen, P.P, Li, H, Hu, Y.M, Yang, Y, Chen, C.-C, Guo, R.-T. | Deposit date: | 2023-02-23 | Release date: | 2023-08-30 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Cryo-EM structure and rational engineering of a superefficient ochratoxin A-detoxifying amidohydrolase. J Hazard Mater, 458, 2023
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8IHR
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![BU of 8ihr by Molmil](/molmil-images/mine/8ihr) | Cryo-EM structure of ochratoxin A-detoxifying amidohydrolase ADH3 in complex with Phe | Descriptor: | Amidohydrolase family protein, PHENYLALANINE, ZINC ION | Authors: | Dai, L.H, Niu, D, Huang, J.-W, Li, X, Shen, P.P, Li, H, Hu, Y.M, Yang, Y, Chen, C.-C, Guo, R.-T. | Deposit date: | 2023-02-23 | Release date: | 2023-08-30 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Cryo-EM structure and rational engineering of a superefficient ochratoxin A-detoxifying amidohydrolase. J Hazard Mater, 458, 2023
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