4XJA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xja by Molmil](/molmil-images/mine/4xja) | Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 5-acetamido-2,3-difluoro-3-hydroxy-6-[1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | Descriptor: | (1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid, (2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Brear, P. | Deposit date: | 2015-01-08 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | `The Hunt for Serendipitous Allosteric Sites: Discovery of a novel allosteric inhibitor of the bacterial sialidase NanB To be published
|
|
7W0N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7w0n by Molmil](/molmil-images/mine/7w0n) | Cryo-EM structure of a dimeric GPCR-Gi complex with peptide | Descriptor: | Apelin receptor early endogenous ligand, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, F, Yue, Y, Wu, L.J, Liu, L.E, Hanson, M. | Deposit date: | 2021-11-18 | Release date: | 2022-07-27 | Method: | ELECTRON MICROSCOPY (4.21 Å) | Cite: | Structural insight into apelin receptor-G protein stoichiometry. Nat.Struct.Mol.Biol., 29, 2022
|
|
4XMA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xma by Molmil](/molmil-images/mine/4xma) | |
7Y8K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y8k by Molmil](/molmil-images/mine/7y8k) | Structure of ScIRED wild-type from Streptomyces clavuligerus | Descriptor: | Beta-hydroxyacid dehydrogenase, 3-hydroxyisobutyrate dehydrogenase | Authors: | Zhang, L.L, Liu, W.D, Shi, M, Huang, J.W, Yang, Y, Chen, C.C, Guo, R.T. | Deposit date: | 2022-06-24 | Release date: | 2023-03-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Engineered Imine Reductase for Larotrectinib Intermediate Manufacture Acs Catalysis, 12, 2022
|
|
4PFK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pfk by Molmil](/molmil-images/mine/4pfk) | PHOSPHOFRUCTOKINASE. STRUCTURE AND CONTROL | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Evans, P.R, Hudson, P.J. | Deposit date: | 1988-01-25 | Release date: | 1989-01-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Phosphofructokinase: structure and control. Philos.Trans.R.Soc.London,Ser.B, 293, 1981
|
|
3E0F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3e0f by Molmil](/molmil-images/mine/3e0f) | |
3DUE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3due by Molmil](/molmil-images/mine/3due) | |
3ECO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3eco by Molmil](/molmil-images/mine/3eco) | |
5HMH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hmh by Molmil](/molmil-images/mine/5hmh) | HDM2 in complex with a 3,3-Disubstituted Piperidine | Descriptor: | 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Scapin, G. | Deposit date: | 2016-01-16 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors. Acs Med.Chem.Lett., 7, 2016
|
|
5HIA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hia by Molmil](/molmil-images/mine/5hia) | Human hypoxanthine-guanine phosphoribosyltransferase in complex with [3R,4R]-4-guanin-9-yl-3-((S)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, [3-[(3~{R},4~{R})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-y l]-3-oxidanylidene-propyl]phosphonic acid | Authors: | Guddat, L.W, Keough, D.T, Rejman, D. | Deposit date: | 2016-01-11 | Release date: | 2017-01-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.773 Å) | Cite: | Design of Plasmodium vivax Hypoxanthine-Guanine Phosphoribosyltransferase Inhibitors as Potential Antimalarial Therapeutics. ACS Chem. Biol., 2017
|
|
7UMX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7umx by Molmil](/molmil-images/mine/7umx) | Crystal structure of Acinetobacter baumannii FabI in complex with NAD and (R,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide | Descriptor: | (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Hajian, B. | Deposit date: | 2022-04-08 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci., 8, 2022
|
|
7UM8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7um8 by Molmil](/molmil-images/mine/7um8) | Crystal structure of E. Coli FabI in complex with NAD and (R,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide | Descriptor: | (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Hajian, B. | Deposit date: | 2022-04-06 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci., 8, 2022
|
|
7UMY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7umy by Molmil](/molmil-images/mine/7umy) | Crystal structure of Acinetobacter baumannii FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide) | Descriptor: | (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Hajian, B. | Deposit date: | 2022-04-08 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci., 8, 2022
|
|
5HMK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hmk by Molmil](/molmil-images/mine/5hmk) | HDM2 in complex with a 3,3-Disubstituted Piperidine | Descriptor: | E3 ubiquitin-protein ligase Mdm2, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone | Authors: | Scapin, G. | Deposit date: | 2016-01-16 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors. Acs Med.Chem.Lett., 7, 2016
|
|
5HMI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hmi by Molmil](/molmil-images/mine/5hmi) | HDM2 in complex with a 3,3-Disubstituted Piperidine | Descriptor: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone | Authors: | Scapin, G. | Deposit date: | 2016-01-16 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors. Acs Med.Chem.Lett., 7, 2016
|
|
5JNW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jnw by Molmil](/molmil-images/mine/5jnw) | Crystal structure of bovine low molecular weight protein tyrosine phosphatase (LMPTP) mutant (W49Y N50E) complexed with vanadate and uncompetitive inhibitor | Descriptor: | 2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile, Low molecular weight phosphotyrosine protein phosphatase, VANADATE ION | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | Deposit date: | 2016-04-30 | Release date: | 2017-03-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase. Nat. Chem. Biol., 13, 2017
|
|
5JG9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jg9 by Molmil](/molmil-images/mine/5jg9) | |
5J74
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j74 by Molmil](/molmil-images/mine/5j74) | Fluorogen activating protein AM2.2 in complex with TO1-2p | Descriptor: | 1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium, PHOSPHATE ION, scFv AM2.2 | Authors: | Stanfield, R.L, Wilson, I.A, Wu, Y. | Deposit date: | 2016-04-05 | Release date: | 2016-05-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of Small-Molecule Nonfluorescent Inhibitors of Fluorogen-Fluorogen Activating Protein Binding Pair. J Biomol Screen, 21, 2016
|
|
5KWX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kwx by Molmil](/molmil-images/mine/5kwx) | |
5KZA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kza by Molmil](/molmil-images/mine/5kza) | Crystal structure of the Rous sarcoma virus matrix protein (aa 2-102). Space group I41 | Descriptor: | 1,2-ETHANEDIOL, NITRATE ION, virus matrix protein | Authors: | Kingston, R.L, Chan, J, Vogt, V.M. | Deposit date: | 2016-07-24 | Release date: | 2017-07-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Cholesterol Promotes Protein Binding by Affecting Membrane Electrostatics and Solvation Properties. Biophys. J., 113, 2017
|
|
5KWO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kwo by Molmil](/molmil-images/mine/5kwo) | |
5KX2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kx2 by Molmil](/molmil-images/mine/5kx2) | |
5KZ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kz9 by Molmil](/molmil-images/mine/5kz9) | |
5KZB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kzb by Molmil](/molmil-images/mine/5kzb) | |
5KWZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kwz by Molmil](/molmil-images/mine/5kwz) | |