8E79
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![BU of 8e79 by Molmil](/molmil-images/mine/8e79) | Mycobacterium tuberculosis RNAP paused elongation complex with Escherichia coli NusG transcription factor | Descriptor: | DNA (54-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | Authors: | Delbeau, M, Darst, S.A, Campbell, E.A. | Deposit date: | 2022-08-23 | Release date: | 2023-03-22 | Last modified: | 2023-10-11 | Method: | ELECTRON MICROSCOPY (3.71 Å) | Cite: | Structural and functional basis of the universal transcription factor NusG pro-pausing activity in Mycobacterium tuberculosis. Mol.Cell, 83, 2023
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7A52
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![BU of 7a52 by Molmil](/molmil-images/mine/7a52) | Structure of DYRK1A in complex with compound 6 | Descriptor: | 3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | Deposit date: | 2020-08-20 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B. J.Med.Chem., 64, 2021
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8E95
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![BU of 8e95 by Molmil](/molmil-images/mine/8e95) | Mycobacterium tuberculosis RNAP elongation complex | Descriptor: | DNA (25-MER), DNA (33-MER), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Delbeau, M, Darst, S.A, Campbell, E.A. | Deposit date: | 2022-08-26 | Release date: | 2023-03-22 | Last modified: | 2023-10-11 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural and functional basis of the universal transcription factor NusG pro-pausing activity in Mycobacterium tuberculosis. Mol.Cell, 83, 2023
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7A5N
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![BU of 7a5n by Molmil](/molmil-images/mine/7a5n) | Structure of DYRK1A in complex with compound 34 | Descriptor: | 5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | Deposit date: | 2020-08-21 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B. J.Med.Chem., 64, 2021
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7A4W
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![BU of 7a4w by Molmil](/molmil-images/mine/7a4w) | Structure of DYRK1A in complex with compound 3 | Descriptor: | 6-(4-methoxyphenyl)pyrimidine-2,4-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | Deposit date: | 2020-08-20 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B. J.Med.Chem., 64, 2021
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8E8M
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![BU of 8e8m by Molmil](/molmil-images/mine/8e8m) | Mycobacterium tuberculosis RNAP paused elongation complex | Descriptor: | DNA (54-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | Authors: | Delbeau, M, Darst, S.A, Campbell, E.A. | Deposit date: | 2022-08-25 | Release date: | 2023-03-22 | Last modified: | 2023-10-11 | Method: | ELECTRON MICROSCOPY (3.13 Å) | Cite: | Structural and functional basis of the universal transcription factor NusG pro-pausing activity in Mycobacterium tuberculosis. Mol.Cell, 83, 2023
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7A5B
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![BU of 7a5b by Molmil](/molmil-images/mine/7a5b) | Structure of DYRK1A in complex with complex 10 | Descriptor: | 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | Deposit date: | 2020-08-20 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B. J.Med.Chem., 64, 2021
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8G7M
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![BU of 8g7m by Molmil](/molmil-images/mine/8g7m) | ATP-bound mtHsp60 V72I focus | Descriptor: | 60 kDa heat shock protein, mitochondrial, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Braxton, J.R, Shao, H, Tse, E, Gestwicki, J.E, Southworth, D.R. | Deposit date: | 2023-02-16 | Release date: | 2023-07-12 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Asymmetric apical domain states of mitochondrial Hsp60 coordinate substrate engagement and chaperonin assembly. Biorxiv, 2023
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7A5D
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![BU of 7a5d by Molmil](/molmil-images/mine/7a5d) | Structure of DYRK1A in complex with compound 16 | Descriptor: | 4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | Deposit date: | 2020-08-21 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B. J.Med.Chem., 64, 2021
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8G7L
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![BU of 8g7l by Molmil](/molmil-images/mine/8g7l) | ATP-bound mtHsp60 V72I | Descriptor: | 60 kDa heat shock protein, mitochondrial, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Braxton, J.R, Shao, H, Tse, E, Gestwicki, J.E, Southworth, D.R. | Deposit date: | 2023-02-16 | Release date: | 2023-07-12 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Asymmetric apical domain states of mitochondrial Hsp60 coordinate substrate engagement and chaperonin assembly. Biorxiv, 2023
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8G7O
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![BU of 8g7o by Molmil](/molmil-images/mine/8g7o) | ATP- and mtHsp10-bound mtHsp60 V72I focus | Descriptor: | 10 kDa heat shock protein, mitochondrial, 60 kDa heat shock protein, ... | Authors: | Braxton, J.R, Shao, H, Tse, E, Gestwicki, J.E, Southworth, D.R. | Deposit date: | 2023-02-16 | Release date: | 2023-07-12 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Asymmetric apical domain states of mitochondrial Hsp60 coordinate substrate engagement and chaperonin assembly. Biorxiv, 2023
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8BO6
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![BU of 8bo6 by Molmil](/molmil-images/mine/8bo6) | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2 | Descriptor: | (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide, CITRIC ACID, Coagulation factor XIa light chain, ... | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | Deposit date: | 2022-11-14 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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8G7N
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![BU of 8g7n by Molmil](/molmil-images/mine/8g7n) | ATP- and mtHsp10-bound mtHsp60 V72I | Descriptor: | 10 kDa heat shock protein, mitochondrial, 60 kDa heat shock protein, ... | Authors: | Braxton, J.R, Shao, H, Tse, E, Gestwicki, J.E, Southworth, D.R. | Deposit date: | 2023-02-16 | Release date: | 2023-07-12 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Asymmetric apical domain states of mitochondrial Hsp60 coordinate substrate engagement and chaperonin assembly. Biorxiv, 2023
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8GHR
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![BU of 8ghr by Molmil](/molmil-images/mine/8ghr) | Structure of human ENPP1 in complex with variable heavy domain VH27.2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE MONOPHOSPHATE, ... | Authors: | Carozza, J.A, Wang, H, Solomon, P.E, Wells, J.A, Li, L. | Deposit date: | 2023-03-10 | Release date: | 2023-08-02 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Discovery of VH domains that allosterically inhibit ENPP1. Nat.Chem.Biol., 20, 2024
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5L6L
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![BU of 5l6l by Molmil](/molmil-images/mine/5l6l) | Structure of Caulobacter crescentus VapBC1 bound to operator DNA | Descriptor: | DNA (27-MER), Ribonuclease VapC, VapB family protein | Authors: | Bendtsen, K.L, Xu, K, Luckmann, M, Brodersen, D.E. | Deposit date: | 2016-05-30 | Release date: | 2016-12-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Toxin inhibition in C. crescentus VapBC1 is mediated by a flexible pseudo-palindromic protein motif and modulated by DNA binding. Nucleic Acids Res., 45, 2017
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7P2X
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![BU of 7p2x by Molmil](/molmil-images/mine/7p2x) | E.coli GyrB24 with inhibitor KOB20 (EBL2583) | Descriptor: | (2Z)-2-[[4,5-bis(bromanyl)-1H-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Benek, O, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | E.coli GyrB24 with inhibitor KOB20 (EBL2583) TO BE PUBLISHED
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8DXB
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![BU of 8dxb by Molmil](/molmil-images/mine/8dxb) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroindole-2-carboxylic acid at the NNRTI Adjacent site | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoroindole-2-carboxylic acid, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DXH
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![BU of 8dxh by Molmil](/molmil-images/mine/8dxh) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroquinazolin-4-ol at W266 site | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoranyl-3,4-dihydroquinazolin-4-ol, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DX8
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![BU of 8dx8 by Molmil](/molmil-images/mine/8dx8) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-chloro-6-fluorophenethylamine at the 415 site | Descriptor: | 1,2-ETHANEDIOL, 2-(2-chloro-6-fluorophenyl)ethan-1-amine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DXM
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![BU of 8dxm by Molmil](/molmil-images/mine/8dxm) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromophenol at the Knuckles site | Descriptor: | 1,2-ETHANEDIOL, 4-BROMOPHENOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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7P5D
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![BU of 7p5d by Molmil](/molmil-images/mine/7p5d) | Variant Surface Glycoprotein 3 (VSG3, MiTat1.3, VSG224) mutant (serine 317 and 319 to alanine) | Descriptor: | Variant surface glycoprotein, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Gkeka, A, Aresta-Branco, F, Stebbins, C.E, Papavasiliou, F.N. | Deposit date: | 2021-07-14 | Release date: | 2022-07-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Immunodominant surface epitopes power immune evasion in the African trypanosome. Cell Rep, 42, 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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6EOX
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![BU of 6eox by Molmil](/molmil-images/mine/6eox) | Crystal structure of MMP12 in complex with carboxylic inhibitor LP165. | Descriptor: | 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid, CALCIUM ION, Macrophage metalloelastase, ... | Authors: | Vera, L, Nuti, E, Rossello, A, Stura, E.A. | Deposit date: | 2017-10-10 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies. J. Med. Chem., 61, 2018
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8DXI
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![BU of 8dxi by Molmil](/molmil-images/mine/8dxi) | HIV-1 reverse transcriptase/rilpivirine with bound fragment [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol at multiple sites | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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6ZZ2
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![BU of 6zz2 by Molmil](/molmil-images/mine/6zz2) | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | Authors: | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | Deposit date: | 2020-08-03 | Release date: | 2021-08-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.14885437 Å) | Cite: | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin To Be Published
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