8H6T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h6t by Molmil](/molmil-images/mine/8h6t) | Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor | Descriptor: | (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | Ren, X. | Deposit date: | 2022-10-18 | Release date: | 2023-02-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design. Acs Med.Chem.Lett., 14, 2023
|
|
8H6P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h6p by Molmil](/molmil-images/mine/8h6p) | Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor | Descriptor: | (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | Ren, X. | Deposit date: | 2022-10-18 | Release date: | 2023-02-22 | Last modified: | 2023-03-29 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design. Acs Med.Chem.Lett., 14, 2023
|
|
6RRQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rrq by Molmil](/molmil-images/mine/6rrq) | Crystal structure of tyrosinase PvdP from Pseudomonas aeruginosa bound to copper | Descriptor: | COPPER (II) ION, GLYCEROL, PvdP | Authors: | Wibowo, J.P, Batista, F.A, van Oosterwijk, N, Groves, M.R, Dekker, F.J, Quax, W.J. | Deposit date: | 2019-05-20 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A novel mechanism of inhibition by phenylthiourea on PvdP, a tyrosinase synthesizing pyoverdine of Pseudomonas aeruginosa. Int.J.Biol.Macromol., 146, 2020
|
|
6RV7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rv7 by Molmil](/molmil-images/mine/6rv7) | Crystal Structure of Glucuronoyl Esterase from Cerrena unicolor inactive S270A variant in complex with the aldouronic acid UXXR | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-O-methyl-alpha-D-glucopyranuronic acid-(1-2)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-Xylitol, ... | Authors: | Ernst, H.A, Mosbech, C, Langkilde, A, Westh, P, Meyer, A, Agger, J.W, Larsen, S. | Deposit date: | 2019-05-31 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | The structural basis of fungal glucuronoyl esterase activity on natural substrates. Nat Commun, 11, 2020
|
|
6RZ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rz0 by Molmil](/molmil-images/mine/6rz0) | |
6S7U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s7u by Molmil](/molmil-images/mine/6s7u) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(1H-indol-3-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-06 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
|
|
6RGO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rgo by Molmil](/molmil-images/mine/6rgo) | Complex of KlAtg21 with coiled-coil of AgAtg16 | Descriptor: | Autophagy protein 16, Autophagy-related protein 21 | Authors: | Thumm, M, Neumann, P. | Deposit date: | 2019-04-17 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.701 Å) | Cite: | Atg21 organizes Atg8 lipidation at the contact of the vacuole with the phagophore. Autophagy, 2020
|
|
6RRP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rrp by Molmil](/molmil-images/mine/6rrp) | Crystal structure of tyrosinase PvdP from Pseudomonas aeruginosa bound to copper and phenylthiourea | Descriptor: | COPPER (II) ION, N-PHENYLTHIOUREA, PvdP | Authors: | Wibowo, J.P, Batista, F.A, van Oosterwijk, N, Groves, M.R, Dekker, F.J, Quax, W.J. | Deposit date: | 2019-05-20 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A novel mechanism of inhibition by phenylthiourea on PvdP, a tyrosinase synthesizing pyoverdine of Pseudomonas aeruginosa. Int.J.Biol.Macromol., 146, 2020
|
|
6RU1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ru1 by Molmil](/molmil-images/mine/6ru1) | Crystal Structure of Glucuronoyl Esterase from Cerrena unicolor inactive S270A variant in complex with the aldouronic acid Um4X | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-O-methyl-alpha-D-glucopyranuronic acid-(1-2)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose, ... | Authors: | Ernst, H.A, Mosbech, C, Langkilde, A, Westh, P, Meyer, A, Agger, J.W, Larsen, S. | Deposit date: | 2019-05-27 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | The structural basis of fungal glucuronoyl esterase activity on natural substrates. Nat Commun, 11, 2020
|
|
6RX8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rx8 by Molmil](/molmil-images/mine/6rx8) | |
8IB0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ib0 by Molmil](/molmil-images/mine/8ib0) | |
6RZS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rzs by Molmil](/molmil-images/mine/6rzs) | Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed ertapenem | Descriptor: | Beta-lactamase, ZINC ION, hydrolysed ertapenem | Authors: | Zak, K.M, Softley, C, Kolonko, M, Sattler, M, Popowicz, G.M. | Deposit date: | 2019-06-13 | Release date: | 2020-04-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase. Antimicrob.Agents Chemother., 64, 2020
|
|
6RTN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rtn by Molmil](/molmil-images/mine/6rtn) | Crystal structure of OXA-10 with VNRX-5133 | Descriptor: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Beta-lactamase OXA-10, CHLORIDE ION | Authors: | Brem, J, Schofield, C. | Deposit date: | 2019-05-24 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases. J.Med.Chem., 62, 2019
|
|
6RTV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rtv by Molmil](/molmil-images/mine/6rtv) | Crystal Structure of Glucuronoyl Esterase from Cerrena unicolor inactive S270A variant | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-O-methyl-glucuronoyl methylesterase, ... | Authors: | Ernst, H.A, Mosbech, C, Langkilde, A, Westh, P, Meyer, A, Agger, J.W, Larsen, S. | Deposit date: | 2019-05-27 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | The structural basis of fungal glucuronoyl esterase activity on natural substrates. Nat Commun, 11, 2020
|
|
6RJE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rje by Molmil](/molmil-images/mine/6rje) | Lysostaphin SH3b P4-G5 complex, homesource dataset | Descriptor: | (2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid, Lysostaphin | Authors: | Walters-Morgan, H, Lovering, A.L. | Deposit date: | 2019-04-26 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Two-site recognition of Staphylococcus aureus peptidoglycan by lysostaphin SH3b. Nat.Chem.Biol., 16, 2020
|
|
6RWJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rwj by Molmil](/molmil-images/mine/6rwj) | Crystal Structure of BRD4(1) bound to inhibitor BUG0 (6) | Descriptor: | Bromodomain-containing protein 4, ~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Authors: | Huegle, M. | Deposit date: | 2019-06-05 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
|
|
6RUC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ruc by Molmil](/molmil-images/mine/6ruc) | |
6RV0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rv0 by Molmil](/molmil-images/mine/6rv0) | human Alanine:Glyoxylate Aminotransferase major allele (AGT-Ma); with PMP in the active site | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Serine--pyruvate aminotransferase | Authors: | Giardina, G, Cutruzzola, F, Cellini, B, Mirco, D. | Deposit date: | 2019-05-30 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Cycloserine enantiomers are reversible inhibitors of human alanine:glyoxylate aminotransferase: implications for Primary Hyperoxaluria type 1. Biochem.J., 476, 2019
|
|
7DDB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ddb by Molmil](/molmil-images/mine/7ddb) | Crystal structure of fungal antifreeze protein with intermediate activity | Descriptor: | Antifreeze protein, MAGNESIUM ION | Authors: | Khan, N.M.M.U, Arai, T, Tsuda, S, Kondo, H. | Deposit date: | 2020-10-28 | Release date: | 2021-11-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Characterization of microbial antifreeze protein with intermediate activity suggests that a bound-water network is essential for hyperactivity. Sci Rep, 11, 2021
|
|
7DC5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dc5 by Molmil](/molmil-images/mine/7dc5) | Crystal structure of fungal antifreeze protein with intermediate activity | Descriptor: | Antifreeze protein, SULFATE ION | Authors: | Khan, N.M.M.U, Arai, T, Tsuda, S, Kondo, H. | Deposit date: | 2020-10-23 | Release date: | 2021-10-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Characterization of microbial antifreeze protein with intermediate activity suggests that a bound-water network is essential for hyperactivity. Sci Rep, 11, 2021
|
|
6RFF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rff by Molmil](/molmil-images/mine/6rff) | Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 7 | Descriptor: | (~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | Authors: | Dalle Vedove, A, Zanforlin, E, Ribaudo, G, Zagotto, G, Battistutta, R, Lolli, G. | Deposit date: | 2019-04-14 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A novel class of selective CK2 inhibitors targeting its open hinge conformation. Eur.J.Med.Chem., 195, 2020
|
|
6S7S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s7s by Molmil](/molmil-images/mine/6s7s) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-phenylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, ~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-05 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
|
|
6RV1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rv1 by Molmil](/molmil-images/mine/6rv1) | human Alanine:Glyoxylate Aminotransferase major allele (AGT-Ma) | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Serine--pyruvate aminotransferase | Authors: | Giardina, G, Cutruzzola, F, Cellini, B, Mirco, D. | Deposit date: | 2019-05-30 | Release date: | 2020-04-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Cycloserine enantiomers are reversible inhibitors of human alanine:glyoxylate aminotransferase: implications for Primary Hyperoxaluria type 1. Biochem.J., 476, 2019
|
|
6RWC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rwc by Molmil](/molmil-images/mine/6rwc) | |
6S88
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s88 by Molmil](/molmil-images/mine/6s88) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-((1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)sulfonyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | Deposit date: | 2019-07-08 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
|
|