6TX8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tx8 by Molmil](/molmil-images/mine/6tx8) | |
7VVE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vve by Molmil](/molmil-images/mine/7vve) | Complex structure of a leaf-branch compost cutinase variant in complex with mono(2-hydroxyethyl) terephthalic acid | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 4-(2-hydroxyethyloxycarbonyl)benzoic acid, CALCIUM ION, ... | Authors: | Niu, D, Zeng, W, Huang, J.W, Chen, C.C, Liu, W.D, Guo, R.T. | Deposit date: | 2021-11-05 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Substrate-Binding Mode of a Thermophilic PET Hydrolase and Engineering the Enzyme to Enhance the Hydrolytic Efficacy. Acs Catalysis, 12, 2022
|
|
7MXA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mxa by Molmil](/molmil-images/mine/7mxa) | PRMT5:MEP50 complexed with inhibitor PF-06855800 | Descriptor: | 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5 | Authors: | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | Deposit date: | 2021-05-18 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.713 Å) | Cite: | SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance. Mol.Cancer Ther., 21, 2022
|
|
6LOP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lop by Molmil](/molmil-images/mine/6lop) | Crystal Structure of Class IB terpene synthase bound with geranylgeraniol | Descriptor: | (2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol, Tetraprenyl-beta-curcumene synthase | Authors: | Fujihashi, M, Inagi, H, Miki, K. | Deposit date: | 2020-01-07 | Release date: | 2020-11-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Characterization of Class IB Terpene Synthase: The First Crystal Structure Bound with a Substrate Surrogate. Acs Chem.Biol., 15, 2020
|
|
5A07
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5a07 by Molmil](/molmil-images/mine/5a07) | |
7S3J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s3j by Molmil](/molmil-images/mine/7s3j) | Crystal Structure of AspB P450 in complex with brevianamide F substrates | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, AspB, GLYCEROL, ... | Authors: | Newmister, S.A, Shende, V.V, Harris, N.R, Sanders, J.N, Khatri, Y, Movassaghi, M, Houk, K.N, Sherman, D.H. | Deposit date: | 2021-09-07 | Release date: | 2022-11-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases. Angew.Chem.Int.Ed.Engl., 62, 2023
|
|
6TXQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6txq by Molmil](/molmil-images/mine/6txq) | The high resolution structure of the FERM domain and helical linker of human moesin | Descriptor: | ACETATE ION, Moesin | Authors: | Bradshaw, W.J, Katis, V.L, Kelly, J.J, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-01-14 | Release date: | 2020-01-29 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease. J.Biol.Chem., 299, 2023
|
|
6LOX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lox by Molmil](/molmil-images/mine/6lox) | Crystal Structure of human glutaminase with macrocyclic inhibitor | Descriptor: | (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione, Glutaminase kidney isoform, mitochondrial | Authors: | Bian, J, Li, Z, Xu, X, Wang, J, Li, L. | Deposit date: | 2020-01-07 | Release date: | 2021-01-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure-Enabled Discovery of Novel Macrocyclic Inhibitors Targeting Glutaminase 1 Allosteric Binding Site. J.Med.Chem., 64, 2021
|
|
7N35
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7n35 by Molmil](/molmil-images/mine/7n35) | |
7VKW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vkw by Molmil](/molmil-images/mine/7vkw) | The apo structure of beta-1,2-glucosyltransferase from Ignavibacterium album | Descriptor: | beta-1,2-glucosyltransferase | Authors: | Kobayashi, K, Shimizu, H, Tanaka, N, Kuramochi, K, Nakai, H, Nakajima, M, Taguchi, H. | Deposit date: | 2021-10-01 | Release date: | 2022-03-09 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Characterization and structural analyses of a novel glycosyltransferase acting on the beta-1,2-glucosidic linkages. J.Biol.Chem., 298, 2022
|
|
7SDA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sda by Molmil](/molmil-images/mine/7sda) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI49 | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Authors: | Yang, K.S, Liu, W.R. | Deposit date: | 2021-09-29 | Release date: | 2022-11-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease. J.Med.Chem., 66, 2023
|
|
6UO6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uo6 by Molmil](/molmil-images/mine/6uo6) | |
6AEK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6aek by Molmil](/molmil-images/mine/6aek) | Crystal structure of ENPP1 in complex with pApG | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE MONOPHOSPHATE, ... | Authors: | Kato, K, Nishimasu, H, Hirano, S, Hirano, H, Ishitani, R, Nureki, O. | Deposit date: | 2018-08-05 | Release date: | 2019-03-06 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural insights into cGAMP degradation by Ecto-nucleotide pyrophosphatase phosphodiesterase 1. Nat Commun, 9, 2018
|
|
6O7S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o7s by Molmil](/molmil-images/mine/6o7s) | |
4ZTY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zty by Molmil](/molmil-images/mine/4zty) | Neurospora crassa cobalamin-independent methionine synthase complexed with Cd2+ | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CADMIUM ION, Cobalamin-Independent Methionine synthase, ... | Authors: | Wheatley, R.W, Ng, K.K, Kapoor, M. | Deposit date: | 2015-05-15 | Release date: | 2015-12-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Fungal cobalamin-independent methionine synthase: Insights from the model organism, Neurospora crassa. Arch.Biochem.Biophys., 590, 2015
|
|
7MXH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mxh by Molmil](/molmil-images/mine/7mxh) | CD1c with antigen analogue 3 | Descriptor: | (2S)-2,3-dihydroxypropyl hexadecanoate, 2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Cao, T.P, Shahine, A, Rossjohn, J. | Deposit date: | 2021-05-19 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells. J.Biol.Chem., 297, 2021
|
|
6TVF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tvf by Molmil](/molmil-images/mine/6tvf) | Crystal structure of the haemagglutinin from a H10N7 seal influenza virus isolated in Germany in complex with human receptor analogue, 6'-SLN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Zhang, J, Xiong, X, Purkiss, A, Walker, P, Gamblin, S, Skehel, J.J. | Deposit date: | 2020-01-09 | Release date: | 2020-10-21 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals. Cell Host Microbe, 28, 2020
|
|
6O89
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o89 by Molmil](/molmil-images/mine/6o89) | Anti-CD28xCD3 CODV Fab | Descriptor: | Anti-CD28xCD3 CODV-Fab Heavy chain, Anti-CD28xCD3 CODV-Fab Light chain | Authors: | Lord, D.M, Wei, R.R. | Deposit date: | 2019-03-09 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Trispecific antibodies enhance the therapeutic efficacy of tumor-directed T cells through T cell receptor co-stimulation Nat Cancer, 1, 2020
|
|
7N0Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7n0y by Molmil](/molmil-images/mine/7n0y) | |
7RX9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rx9 by Molmil](/molmil-images/mine/7rx9) | Structure of autoinhibited P-Rex1 | Descriptor: | Phosphatidylinositol 3,4,5-trisphosphate-dependent Rac exchanger 1 protein, Endolysin chimera, SULFATE ION | Authors: | Ellisdon, A.M, Chang, Y. | Deposit date: | 2021-08-22 | Release date: | 2022-08-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Structure of the metastatic factor P-Rex1 reveals a two-layered autoinhibitory mechanism. Nat.Struct.Mol.Biol., 29, 2022
|
|
7VDS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vds by Molmil](/molmil-images/mine/7vds) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 24 | Descriptor: | 1,2-ETHANEDIOL, 5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile, CHLORIDE ION, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
|
|
8CCG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ccg by Molmil](/molmil-images/mine/8ccg) | The Fk1 domain of FKBP51 in complex with (2R,5S,12S)-12-(thiophen-2-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone | Descriptor: | (2~{R},5~{S},12~{S})-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-12-thiophen-2-yl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Meyners, C, Knaup, F.H, Walz, C.M, Hausch, F. | Deposit date: | 2023-01-27 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51. J.Med.Chem., 66, 2023
|
|
7VKY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vky by Molmil](/molmil-images/mine/7vky) | The complex structure of beta-1,2-glucosyltransferase from Ignavibacterium album with sophorose | Descriptor: | CALCIUM ION, beta-1,2-glucosyltransferase, beta-D-glucopyranose-(1-2)-alpha-D-glucopyranose, ... | Authors: | Kobayashi, K, Shimizu, H, Tanaka, N, Kuramochi, K, Nakai, H, Nakajima, M, Taguchi, H. | Deposit date: | 2021-10-01 | Release date: | 2022-03-09 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Characterization and structural analyses of a novel glycosyltransferase acting on the beta-1,2-glucosidic linkages. J.Biol.Chem., 298, 2022
|
|
6TVX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tvx by Molmil](/molmil-images/mine/6tvx) | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12676 (an AOPCP derivative, compound 9 in paper) in the closed state | Descriptor: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | Authors: | Pippel, J, Strater, N. | Deposit date: | 2020-01-10 | Release date: | 2020-02-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes. J.Med.Chem., 63, 2020
|
|
6O94
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o94 by Molmil](/molmil-images/mine/6o94) | Structure of the IRAK4 kinase domain with compound 17 | Descriptor: | CALCIUM ION, Interleukin-1 receptor-associated kinase 4, N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | Authors: | Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J. | Deposit date: | 2019-03-13 | Release date: | 2019-05-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors. J.Med.Chem., 62, 2019
|
|