8G0O
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![BU of 8g0o by Molmil](/molmil-images/mine/8g0o) | Crystal structure of Y281F mutant of Hyaluronate lyase B from Cutibacterium acnes | Descriptor: | Hyaluronate lyase | Authors: | Katiki, M, McNally, R, Chatterjee, A, Hajam, I.A, Liu, G.Y, Murali, R. | Deposit date: | 2023-02-01 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Functional divergence of a bacterial enzyme promotes healthy or acneic skin. Nat Commun, 14, 2023
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8B2N
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![BU of 8b2n by Molmil](/molmil-images/mine/8b2n) | Potempin A (PotA) from Tannerella forsythia in complex with the catalytic domain of human MMP-12 | Descriptor: | CALCIUM ION, Macrophage metalloelastase, Tannerella forsythia potempin A (PotA), ... | Authors: | Potempa, J, Ksiazek, M, Goulas, T, Cuppari, A, Rodriguez-Banqueri, A, Arolas, J.L, Lopez-Pelegrin, M, Garcia-Ferrer, I, Guevara, T. | Deposit date: | 2022-09-14 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A unique network of attack, defence and competence on the outer membrane of the periodontitis pathogen Tannerella forsythia. Chem Sci, 14, 2023
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8B2M
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![BU of 8b2m by Molmil](/molmil-images/mine/8b2m) | Matrix-metallopeptidase inhibitor Potempin A (PotA) from Tannerella forsythia | Descriptor: | NICKEL (II) ION, Tannerella forsythia Potempin A (PotA) | Authors: | Potempa, J, Ksiazek, M, Goulas, T, Cuppari, A, Rodriguez-Banqueri, A, Arolas, J.L, Lopez-Pelegrin, M, Garcia-Ferrer, I, Guevara, T. | Deposit date: | 2022-09-14 | Release date: | 2022-12-21 | Last modified: | 2023-02-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A unique network of attack, defence and competence on the outer membrane of the periodontitis pathogen Tannerella forsythia. Chem Sci, 14, 2023
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8B2Q
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![BU of 8b2q by Molmil](/molmil-images/mine/8b2q) | Matrix-metallopeptidase inhibitor Potempin A (PotA) from Tannerella forsythia in complex with T. forsythia karilysin. | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | Authors: | Potempa, J, Ksiazek, M, Goulas, T, Cuppari, A, Rodriguez-Banqueri, A, Arolas, J.L, Lopez-Pelegrin, M, Garcia-Ferrer, I, Guevara, T. | Deposit date: | 2022-09-14 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | A unique network of attack, defence and competence on the outer membrane of the periodontitis pathogen Tannerella forsythia. Chem Sci, 14, 2023
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8BWU
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![BU of 8bwu by Molmil](/molmil-images/mine/8bwu) | Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the SS148 inhibitor | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Transcription factor ETV6,Proofreading exoribonuclease nsp14, ZINC ION | Authors: | Konkolova, E, Klima, M, Boura, E, Jin, J, Kaniskan, H.U, Han, Y, Vedadi, M. | Deposit date: | 2022-12-07 | Release date: | 2023-10-11 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes Digit Discov, 2024
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8B7D
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![BU of 8b7d by Molmil](/molmil-images/mine/8b7d) | Luminal domain of TMEM106B | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Transmembrane protein 106B | Authors: | Pye, V.E, Roustan, C, Cherepanov, P. | Deposit date: | 2022-09-29 | Release date: | 2023-07-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | TMEM106B is a receptor mediating ACE2-independent SARS-CoV-2 cell entry. Cell, 186, 2023
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8GAS
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![BU of 8gas by Molmil](/molmil-images/mine/8gas) | vFP48.02 Fab in complex with BG505 DS-SOSIP Env trimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | Authors: | Gorman, J, Kwong, P.D. | Deposit date: | 2023-02-23 | Release date: | 2023-04-19 | Last modified: | 2023-06-14 | Method: | ELECTRON MICROSCOPY (4.04 Å) | Cite: | Diverse Murine Vaccinations Reveal Distinct Antibody Classes to Target Fusion Peptide and Variation in Peptide Length to Improve HIV Neutralization. J.Virol., 97, 2023
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8G85
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![BU of 8g85 by Molmil](/molmil-images/mine/8g85) | vFP52.02 Fab in complex with BG505 DS-SOSIP Env trimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | Authors: | Gorman, J, Kwong, P.D. | Deposit date: | 2023-02-17 | Release date: | 2023-04-19 | Last modified: | 2023-06-14 | Method: | ELECTRON MICROSCOPY (3.99 Å) | Cite: | Diverse Murine Vaccinations Reveal Distinct Antibody Classes to Target Fusion Peptide and Variation in Peptide Length to Improve HIV Neutralization. J.Virol., 97, 2023
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6WLF
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![BU of 6wlf by Molmil](/molmil-images/mine/6wlf) | |
6WPE
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![BU of 6wpe by Molmil](/molmil-images/mine/6wpe) | HUMAN IDO1 IN COMPLEX WITH COMPOUND 4 | Descriptor: | 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A, Lammens, A. | Deposit date: | 2020-04-27 | Release date: | 2021-03-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Carbamate and N -Pyrimidine Mitigate Amide Hydrolysis: Structure-Based Drug Design of Tetrahydroquinoline IDO1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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8GO9
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![BU of 8go9 by Molmil](/molmil-images/mine/8go9) | Structure of beta-arrestin2 in complex with a phosphopeptide corresponding to the human Atypical chemokine receptor 2, ACKR2 (D6R) | Descriptor: | Atypical chemokine receptor 2, Beta-arrestin-2, Fab30 Heavy Chain, ... | Authors: | Maharana, J, Sarma, P, Yadav, M.K, Banerjee, R, Shukla, A.K. | Deposit date: | 2022-08-24 | Release date: | 2023-12-27 | Last modified: | 2024-01-17 | Method: | ELECTRON MICROSCOPY (3.35 Å) | Cite: | Molecular insights into atypical modes of beta-arrestin interaction with seven transmembrane receptors. Science, 383, 2024
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4RM6
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![BU of 4rm6 by Molmil](/molmil-images/mine/4rm6) | Crystal structure of Hemopexin Binding Protein | Descriptor: | Heme/hemopexin-binding protein | Authors: | Zambolin, S, Clantin, B, Haouz, A, Villeret, V, Delepelaire, P. | Deposit date: | 2014-10-20 | Release date: | 2016-05-18 | Last modified: | 2016-06-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural basis for haem piracy from host haemopexin by Haemophilus influenzae. Nat Commun, 7, 2016
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4RT6
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![BU of 4rt6 by Molmil](/molmil-images/mine/4rt6) | Structure of a complex between hemopexin and hemopexin binding protein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heme/hemopexin-binding protein, Hemopexin | Authors: | Zambolin, S, Clantin, B, Haouz, A, Villeret, V, Delepelaire, P. | Deposit date: | 2014-11-13 | Release date: | 2016-05-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis for haem piracy from host haemopexin by Haemophilus influenzae. Nat Commun, 7, 2016
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7OVT
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![BU of 7ovt by Molmil](/molmil-images/mine/7ovt) | |
7LWE
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![BU of 7lwe by Molmil](/molmil-images/mine/7lwe) | Crystal structure of the BCL6 BTB domain in complex with OICR-7629 | Descriptor: | ACETATE ION, B-cell lymphoma 6 protein, CHLORIDE ION, ... | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-01 | Release date: | 2022-03-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7LWG
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![BU of 7lwg by Molmil](/molmil-images/mine/7lwg) | Crystal structure of the BCL6 BTB domain in complex with OICR-12694 | Descriptor: | 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide, B-cell lymphoma 6 protein, GLYCEROL, ... | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-01 | Release date: | 2022-03-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7LWF
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![BU of 7lwf by Molmil](/molmil-images/mine/7lwf) | Crystal structure of the BCL6 BTB domain in complex with OICR-9320 | Descriptor: | B-cell lymphoma 6 protein, GLYCEROL, N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-01 | Release date: | 2022-03-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7LZS
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![BU of 7lzs by Molmil](/molmil-images/mine/7lzs) | Crystal structure of the BCL6 BTB domain in complex with OICR-11029 | Descriptor: | 3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ... | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-10 | Release date: | 2022-03-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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4U85
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![BU of 4u85 by Molmil](/molmil-images/mine/4u85) | Human Pin1 with cysteine sulfinic acid 113 | Descriptor: | POLYETHYLENE GLYCOL (N=34), Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Li, W, Zhang, Y. | Deposit date: | 2014-08-01 | Release date: | 2015-04-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Pin1 cysteine-113 oxidation inhibits its catalytic activity and cellular function in Alzheimer's disease. Neurobiol.Dis., 76, 2015
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6O8T
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![BU of 6o8t by Molmil](/molmil-images/mine/6o8t) | Syn-safencin 96 | Descriptor: | Circular bacteriocin, circularin A/uberolysin family | Authors: | Fields, F.R, Lee, S.W. | Deposit date: | 2019-03-11 | Release date: | 2020-04-15 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Synthetic Antimicrobial Peptide Tuning Permits Membrane Disruption and Interpeptide Synergy. Acs Pharmacol Transl Sci, 3, 2020
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4U86
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![BU of 4u86 by Molmil](/molmil-images/mine/4u86) | Human Pin1 with cysteine sulfonic acid 113 | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Li, W, Zhang, Y. | Deposit date: | 2014-08-01 | Release date: | 2015-04-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pin1 cysteine-113 oxidation inhibits its catalytic activity and cellular function in Alzheimer's disease. Neurobiol.Dis., 76, 2015
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4U84
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![BU of 4u84 by Molmil](/molmil-images/mine/4u84) | Human Pin1 with S-hydroxyl-cysteine 113 | Descriptor: | POLYETHYLENE GLYCOL (N=34), Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Li, W, Zhang, Y. | Deposit date: | 2014-08-01 | Release date: | 2015-04-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Pin1 cysteine-113 oxidation inhibits its catalytic activity and cellular function in Alzheimer's disease. Neurobiol.Dis., 76, 2015
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7MDP
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![BU of 7mdp by Molmil](/molmil-images/mine/7mdp) | KRas G12C in complex with G-2897 | Descriptor: | 1,2-ETHANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 4-(trifluoromethyl)-1,3-benzothiazol-2-amine, ... | Authors: | Oh, A, Frank, Y, Wang, W. | Deposit date: | 2021-04-05 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors. Nat.Biotechnol., 40, 2022
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6O8S
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![BU of 6o8s by Molmil](/molmil-images/mine/6o8s) | Syn-safencin 56 | Descriptor: | Circular bacteriocin, circularin A/uberolysin family | Authors: | Fields, F.R, Lee, S.W. | Deposit date: | 2019-03-11 | Release date: | 2020-05-13 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Synthetic Antimicrobial Peptide Tuning Permits Membrane Disruption and Interpeptide Synergy. Acs Pharmacol Transl Sci, 3, 2020
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7PQV
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![BU of 7pqv by Molmil](/molmil-images/mine/7pqv) | MEK1 IN COMPLEX WITH COMPOUND 7 | Descriptor: | 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Moebitz, H. | Deposit date: | 2021-09-20 | Release date: | 2022-03-16 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action. J.Med.Chem., 65, 2022
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