6E7V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6e7v by Molmil](/molmil-images/mine/6e7v) | |
6WY5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wy5 by Molmil](/molmil-images/mine/6wy5) | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-37 A.K.A 7-(1-phenyl-3-(((1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl)amino)propyl)-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | Authors: | Khan, J.A. | Deposit date: | 2020-05-12 | Release date: | 2020-10-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.898 Å) | Cite: | Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase. Bioorg.Med.Chem., 28, 2020
|
|
6MDS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mds by Molmil](/molmil-images/mine/6mds) | Crystal structure of Streptococcus pyogenes endo-beta-N-acetylglucosaminidase (EndoS2) with complex biantennary glycan | Descriptor: | CALCIUM ION, Endo-beta-N-acetylglucosaminidase, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Klontz, E.H, Trastoy, B, Orwenyo, J, Wang, L.X, Guerin, M.E, Sundberg, E.J. | Deposit date: | 2018-09-05 | Release date: | 2019-02-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular Basis of Broad SpectrumN-Glycan Specificity and Processing of Therapeutic IgG Monoclonal Antibodies by Endoglycosidase S2. ACS Cent Sci, 5, 2019
|
|
6E7T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6e7t by Molmil](/molmil-images/mine/6e7t) | |
5L0K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l0k by Molmil](/molmil-images/mine/5l0k) | Crystal Structure of Autotaxin and Compound PF-8380 | Descriptor: | (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Durbin, J.D. | Deposit date: | 2016-07-27 | Release date: | 2016-08-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design. Acs Med.Chem.Lett., 7, 2016
|
|
5L0B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l0b by Molmil](/molmil-images/mine/5l0b) | Crystal Structure of Autotaxin and Compound 1 | Descriptor: | 1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Durbin, J.D. | Deposit date: | 2016-07-27 | Release date: | 2016-08-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design. Acs Med.Chem.Lett., 7, 2016
|
|
3NKO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nko by Molmil](/molmil-images/mine/3nko) | Crystal structure of mouse autotaxin in complex with 16:0-LPA | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Nishimasu, H, Ishitani, R, Mihara, E, Takagi, J, Aoki, J, Nureki, O. | Deposit date: | 2010-06-20 | Release date: | 2011-01-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal structure of autotaxin and insight into GPCR activation by lipid mediators Nat.Struct.Mol.Biol., 18, 2011
|
|
7BB0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bb0 by Molmil](/molmil-images/mine/7bb0) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24) | Descriptor: | (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Oebbeke, M, Mueller, J, Glinca, S, Heine, A, Klebe, G. | Deposit date: | 2020-12-16 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24) To Be Published
|
|
7BG4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bg4 by Molmil](/molmil-images/mine/7bg4) | Multidrug resistance transporter BmrA mutant E504A bound with ATP, Mg, and Rhodamine 6G solved by Cryo-EM | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Multidrug resistance ABC transporter ATP-binding/permease protein BmrA, ... | Authors: | Wiseman, B, Chaptal, V, Zampieri, V, Magnard, S, Hogbom, M, Falson, P. | Deposit date: | 2021-01-05 | Release date: | 2022-01-12 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Substrate-bound and substrate-free outward-facing structures of a multidrug ABC exporter. Sci Adv, 8, 2022
|
|
7BE8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7be8 by Molmil](/molmil-images/mine/7be8) | Escherichia coli YtfE (Mn) | Descriptor: | GLYCEROL, Iron-sulfur cluster repair protein YtfE, MANGANESE (II) ION, ... | Authors: | Silva, L.S.O, Matias, P.M, Romao, C.V, Saraiva, L.M. | Deposit date: | 2020-12-22 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Repair of Iron Center Proteins-A Different Class of Hemerythrin-like Proteins. Molecules, 27, 2022
|
|
7BEX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bex by Molmil](/molmil-images/mine/7bex) | |
7B9X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b9x by Molmil](/molmil-images/mine/7b9x) | NMR2 structure of TRIM24-BD in complex with a precursor of IACS-9571 | Descriptor: | N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide, Transcription intermediary factor 1-alpha | Authors: | Orts, J, Torres, F, Milbradt, A.G, Walser, R. | Deposit date: | 2020-12-14 | Release date: | 2022-01-12 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | NMR Molecular Replacement Provides New Insights into Binding Modes to Bromodomains of BRD4 and TRIM24. J.Med.Chem., 65, 2022
|
|
7BET
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bet by Molmil](/molmil-images/mine/7bet) | Structure of Ribonucleotide reductase R2 from Escherichia coli collected by femtosecond serial crystallography on a COC membrane | Descriptor: | FE (III) ION, Ribonucleoside-diphosphate reductase 1 subunit beta | Authors: | Aurelius, O, John, J, Martiel, I, Marsh, M, Vera, L, Huang, C.Y, Olieric, V, Leonarski, P, Nass, K, Padeste, C, Karpik, A, Hogbom, M, Wang, M, Pedrini, B. | Deposit date: | 2020-12-24 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Commissioning results from the SwissMX instrument for fixed target macromolecular crystallography at SwissFEL To Be Published
|
|
7BIJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bij by Molmil](/molmil-images/mine/7bij) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 13 | Descriptor: | (3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-01-12 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
|
|
7BGH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bgh by Molmil](/molmil-images/mine/7bgh) | |
7BLK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7blk by Molmil](/molmil-images/mine/7blk) | Structure of CBM BT3015C from Bacteroides thetaiotaomicron | Descriptor: | CALCIUM ION, family 32 carbohydrate-binding module from Bacteroides thetaiotaomicron | Authors: | Costa, R.L. | Deposit date: | 2021-01-18 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Structural basis for mucin-type O-glycan recognition by proteins of a Bacteroides thetaiotaomicron polysaccharide utilization loci To Be Published
|
|
7BLV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7blv by Molmil](/molmil-images/mine/7blv) | |
7BIA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bia by Molmil](/molmil-images/mine/7bia) | Crystal structure of human GSTP1 bound to iberin | Descriptor: | 1-isothiocyanato-3-methylsulfinyl-propane, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE, ... | Authors: | Schwartz, M, Neiers, F. | Deposit date: | 2021-01-12 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Role of human salivary enzymes in bitter taste perception. Food Chem, 386, 2022
|
|
7BNU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bnu by Molmil](/molmil-images/mine/7bnu) | VDR complex with BXL-62 | Descriptor: | 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N, Belorusova, A.Y. | Deposit date: | 2021-01-22 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Vitamin D Analogs Bearing C-20 Modifications Stabilize the Agonistic Conformation of Non-Responsive Vitamin D Receptor Variants. Int J Mol Sci, 23, 2022
|
|
7BIZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7biz by Molmil](/molmil-images/mine/7biz) | |
7BM0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bm0 by Molmil](/molmil-images/mine/7bm0) | Crystal structure of the tick-borne encephalitis virus NS3 helicase in complex with AMPPNP | Descriptor: | MANGANESE (II) ION, NS3 helicase domain, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Anindita, P.D, Grinkevich, P, Franta, Z. | Deposit date: | 2021-01-19 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Mechanistic insight into the RNA-stimulated ATPase activity of tick-borne encephalitis virus helicase. J.Biol.Chem., 298, 2022
|
|
7BLL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bll by Molmil](/molmil-images/mine/7bll) | |
8GYY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gyy by Molmil](/molmil-images/mine/8gyy) | Bifunctional xylosidase/glucosidase LXYL with intermediate substrate xylose, 120 seconds | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Yang, L.Y. | Deposit date: | 2022-09-24 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Bifunctional xylosidase/glucosidase LXYL with intermediate substrate xylose To Be Published
|
|
7BL7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bl7 by Molmil](/molmil-images/mine/7bl7) | Crystal structure of UMPK from M. tuberculosis in complex with UDP and UTP (P21212 form) | Descriptor: | URIDINE 5'-TRIPHOSPHATE, URIDINE-5'-DIPHOSPHATE, Uridylate kinase | Authors: | Walter, P, Labesse, G, Haouz, A, Mechaly, A.E, Munier-Lehmann, H. | Deposit date: | 2021-01-18 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.33 Å) | Cite: | Structural basis for the allosteric inhibition of UMP kinase from Gram-positive bacteria, a promising antibacterial target. Febs J., 289, 2022
|
|
7BNS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bns by Molmil](/molmil-images/mine/7bns) | VDR complex with BXL-62 | Descriptor: | 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N, Belorusova, A.Y. | Deposit date: | 2021-01-22 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Vitamin D Analogs Bearing C-20 Modifications Stabilize the Agonistic Conformation of Non-Responsive Vitamin D Receptor Variants. Int J Mol Sci, 23, 2022
|
|