9F3Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9f3y by Molmil](/molmil-images/mine/9f3y) | |
8V4P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v4p by Molmil](/molmil-images/mine/8v4p) | |
8XJ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8xj0 by Molmil](/molmil-images/mine/8xj0) | Crystal structure of AmFab mutant - P40C/E165C (Light chain), G10C/P210C(Heavy chain) | Descriptor: | Adalimumab Fab Heavy chain, Adalimumab Fab Light chain | Authors: | Senda, M, Yoshikawa, M, Nakamura, H, Ohkuri, T, Senda, T. | Deposit date: | 2023-12-20 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Stabilization of adalimumab Fab through the introduction of disulfide bonds between the variable and constant domains. Biochem.Biophys.Res.Commun., 700, 2024
|
|
8UFQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ufq by Molmil](/molmil-images/mine/8ufq) | Structure of human neuronal nitric oxide synthase R354A/G357D/E597Q mutant heme domain obtained after soaking crystal with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, Nitric oxide synthase 1, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2023-10-04 | Release date: | 2024-03-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry, 63, 2024
|
|
8W0L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8w0l by Molmil](/molmil-images/mine/8w0l) | |
9EN2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9en2 by Molmil](/molmil-images/mine/9en2) | Crystal structure of the metalloproteinase enhancer PCPE-1 complexed with nanobodies VHH-H4 and VHH-I5 | Descriptor: | CALCIUM ION, GLYCEROL, Procollagen C-endopeptidase enhancer 1, ... | Authors: | Lagoutte, P, Gueguen-Chaignon, V, Bourhis, J.-M, Vadon-Le Goff, S. | Deposit date: | 2024-03-12 | Release date: | 2024-07-03 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mono- and Bi-specific Nanobodies Targeting the CUB Domains of PCPE-1 Reduce the Proteolytic Processing of Fibrillar Procollagens. J.Mol.Biol., 436, 2024
|
|
8UY2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8uy2 by Molmil](/molmil-images/mine/8uy2) | Methylenetetrahydrofolate reductase from Chaetomium thermophilum DSM 1495, AdoMet-bound, Inhibited (T) State | Descriptor: | ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Yamada, K, Mendoza, J, Koutmos, M. | Deposit date: | 2023-11-12 | Release date: | 2024-06-19 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Structural basis of S-adenosylmethionine-dependent allosteric transition from active to inactive states in methylenetetrahydrofolate reductase. Nat Commun, 15, 2024
|
|
8W0M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8w0m by Molmil](/molmil-images/mine/8w0m) | |
9F4P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9f4p by Molmil](/molmil-images/mine/9f4p) | UP1 in complex with Z1217960891 | Descriptor: | (3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
|
|
8UFT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8uft by Molmil](/molmil-images/mine/8uft) | Structure of human endothelial nitric oxide synthase P370N mutant heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine | Descriptor: | (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2023-10-04 | Release date: | 2024-03-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry, 63, 2024
|
|
9F4O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9f4o by Molmil](/molmil-images/mine/9f4o) | UP1 in complex with Z991506900 | Descriptor: | (3~{R})-3-methyl-1-(6-methylpyridin-2-yl)piperazine, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
|
|
8UFS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ufs by Molmil](/molmil-images/mine/8ufs) | Structure of human endothelial nitric oxide synthase E361Q mutant heme domain obtain after soaking crystal with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, CALCIUM ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2023-10-04 | Release date: | 2024-03-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry, 63, 2024
|
|
8WZU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wzu by Molmil](/molmil-images/mine/8wzu) | |
8XEY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8xey by Molmil](/molmil-images/mine/8xey) | The Crystal Structure of C-terminal kinase domain of RSK2 from Biortus | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Ribosomal protein S6 kinase alpha-3 | Authors: | Wang, F, Cheng, W, Lv, Z, Meng, Q, Zhang, B. | Deposit date: | 2023-12-13 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | The Crystal Structure of C-terminal kinase domain of RSK2 from Biortus To Be Published
|
|
8WG0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wg0 by Molmil](/molmil-images/mine/8wg0) | Crystal structure of GH97 glucodextranase from Flavobacterium johnsoniae in complex with glucose | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Candidate alpha-glucosidase Glycoside hydrolase family 97, ... | Authors: | Kurata, R, Nakamura, S, Miyazaki, T. | Deposit date: | 2023-09-20 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural insights into alpha-(1->6)-linkage preference of GH97 glucodextranase from Flavobacterium johnsoniae. Febs J., 2024
|
|
8UQY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8uqy by Molmil](/molmil-images/mine/8uqy) | Round 18 Arylesterase Variant of Phosphotriesterase Bound to Europium(III) Measured at 9.5 keV | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, EUROPIUM (III) ION, ... | Authors: | Breeze, C.W, Frkic, R.L, Campbell, E.C, Jackson, C.J. | Deposit date: | 2023-10-25 | Release date: | 2024-04-03 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase. Acta Crystallogr D Struct Biol, 80, 2024
|
|
9F4V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9f4v by Molmil](/molmil-images/mine/9f4v) | UP1 in complex with EN300-118084 | Descriptor: | 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
|
|
8XQD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8xqd by Molmil](/molmil-images/mine/8xqd) | |
9F52
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9f52 by Molmil](/molmil-images/mine/9f52) | UP1 in complex with Z734147462 | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, [4-(methylamino)oxan-4-yl]methanol | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
|
|
8VRI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vri by Molmil](/molmil-images/mine/8vri) | E. coli peptidyl-prolyl cis-trans isomerase containing difluoro-leucines | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NONAETHYLENE GLYCOL, ... | Authors: | Frkic, R.L, Jackson, C.J. | Deposit date: | 2024-01-22 | Release date: | 2024-05-22 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Conformational Preferences of the Non-Canonical Amino Acids (2 S ,4 S )-5-Fluoroleucine, (2 S ,4 R )-5-Fluoroleucine, and 5,5'-Difluoroleucine in a Protein. Biochemistry, 63, 2024
|
|
8UTE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ute by Molmil](/molmil-images/mine/8ute) | Structure of SARS-Cov2 3CLPro in complex with Compound 27 | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-31 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
|
|
8Y9A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8y9a by Molmil](/molmil-images/mine/8y9a) | |
8XGV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8xgv by Molmil](/molmil-images/mine/8xgv) | Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction (PPI) Inhibitors | Descriptor: | (2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid, ACETATE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Otake, K, Hara, Y, Ubukata, M, Inoue, M, Nagahashi, N, Motoda, D, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | Deposit date: | 2023-12-15 | Release date: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction Inhibitors. J.Med.Chem., 67, 2024
|
|
9F4U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9f4u by Molmil](/molmil-images/mine/9f4u) | UP1 in complex with Z111529496 | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, ~{N}-(1~{H}-benzimidazol-2-ylmethyl)-2-methoxy-ethanamide | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
|
|
8VJ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vj3 by Molmil](/molmil-images/mine/8vj3) | |