6CHZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6chz by Molmil](/molmil-images/mine/6chz) | Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224. | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, Estrogen receptor | Authors: | Larsen, N.A. | Deposit date: | 2018-02-23 | Release date: | 2018-03-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer. Cancer Discov, 8, 2018
|
|
7LHZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lhz by Molmil](/molmil-images/mine/7lhz) | K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid (compound 25) | Descriptor: | (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3'), ... | Authors: | Noeske, J, Shu, W, Bellamacina, C. | Deposit date: | 2021-01-26 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Discovery and Optimization of DNA Gyrase and Topoisomerase IV Inhibitors with Potent Activity against Fluoroquinolone-Resistant Gram-Positive Bacteria. J.Med.Chem., 64, 2021
|
|
6O9X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o9x by Molmil](/molmil-images/mine/6o9x) | Structure of human PARG complexed with JA2-4 | Descriptor: | 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one, Poly(ADP-ribose) glycohydrolase | Authors: | Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A. | Deposit date: | 2019-03-15 | Release date: | 2019-12-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death. Nat Commun, 10, 2019
|
|
6OA1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oa1 by Molmil](/molmil-images/mine/6oa1) | Structure of human PARG complexed with JA2120 | Descriptor: | 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione, Poly(ADP-ribose) glycohydrolase | Authors: | Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A. | Deposit date: | 2019-03-15 | Release date: | 2019-12-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death. Nat Commun, 10, 2019
|
|
7EU5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7eu5 by Molmil](/molmil-images/mine/7eu5) | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000107 | Descriptor: | 6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Swaminathan, S, Gosu, R, Birudukota, S, Kandan, S, Vaithilingam, K. | Deposit date: | 2021-05-16 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.731 Å) | Cite: | Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders. Sci Rep, 12, 2022
|
|
7ET7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7et7 by Molmil](/molmil-images/mine/7et7) | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000028 | Descriptor: | 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Swaminathan, S, Gosu, R, Birudukota, S, Kandan, S, Vaithilingam, K. | Deposit date: | 2021-05-12 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders. Sci Rep, 12, 2022
|
|
8OKL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8okl by Molmil](/molmil-images/mine/8okl) | Crystal structure of F2F-2020185-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-03-28 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination. Eur.J.Med.Chem., 253, 2023
|
|
8OKM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8okm by Molmil](/molmil-images/mine/8okm) | Crystal structure of F2F-2020197-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-03-28 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination. Eur.J.Med.Chem., 253, 2023
|
|
8OKK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8okk by Molmil](/molmil-images/mine/8okk) | Crystal structure of F2F-2020184-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-03-28 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination. Eur.J.Med.Chem., 253, 2023
|
|
8OKN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8okn by Molmil](/molmil-images/mine/8okn) | Crystal structure of F2F-2020198-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-03-28 | Release date: | 2023-05-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination. Eur.J.Med.Chem., 253, 2023
|
|
6VBA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vba by Molmil](/molmil-images/mine/6vba) | Structure of human Uracil DNA Glycosylase (UDG) bound to Aurintricarboxylic acid (ATA) | Descriptor: | 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid), Uracil-DNA glycosylase | Authors: | Moiani, D, Arvai, A.S, Tainer, J.A. | Deposit date: | 2019-12-18 | Release date: | 2021-03-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An effective human uracil-DNA glycosylase inhibitor targets the open pre-catalytic active site conformation. Prog.Biophys.Mol.Biol., 163, 2021
|
|
5XVK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xvk by Molmil](/molmil-images/mine/5xvk) | Crystal structure of mouse Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA) | Descriptor: | 3-carbamoyl-1-methylpyridin-1-ium, GLYCEROL, Nicotinamide N-methyltransferase, ... | Authors: | Swaminathan, S, Birudukota, S, Thakur, M.K, Parveen, R, Kandan, S, Kannt, A, Gosu, R. | Deposit date: | 2017-06-28 | Release date: | 2017-08-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide Biochem. Biophys. Res. Commun., 491, 2017
|
|
5GHA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gha by Molmil](/molmil-images/mine/5gha) | Sulfur Transferase TtuA in complex with Sulfur Carrier TtuB | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Sulfur Carrier TtuB, ... | Authors: | Chen, M, Narai, S, Tanaka, Y, Yao, M. | Deposit date: | 2016-06-19 | Release date: | 2017-05-03 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.502 Å) | Cite: | Biochemical and structural characterization of oxygen-sensitive 2-thiouridine synthesis catalyzed by an iron-sulfur protein TtuA Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
4RA1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ra1 by Molmil](/molmil-images/mine/4ra1) | PBP AccA from A. tumefaciens C58 in complex with D-Glucose-2-phosphate | Descriptor: | 1,2-ETHANEDIOL, 2-O-phosphono-alpha-D-glucopyranose, 2-O-phosphono-beta-D-glucopyranose, ... | Authors: | El Sahili, A, Morera, S. | Deposit date: | 2014-09-09 | Release date: | 2015-08-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens. Plos Pathog., 11, 2015
|
|
5XVQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xvq by Molmil](/molmil-images/mine/5xvq) | Crystal structure of monkey Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA) | Descriptor: | 3-carbamoyl-1-methylpyridin-1-ium, GLYCEROL, Nicotinamide N-methyltransferase (NNMT), ... | Authors: | Birudukota, S, Swaminathan, S, Thakur, M.K, Parveen, R, Kandan, S, Kannt, A, Gosu, R. | Deposit date: | 2017-06-28 | Release date: | 2017-08-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide Biochem. Biophys. Res. Commun., 491, 2017
|
|
5OVZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ovz by Molmil](/molmil-images/mine/5ovz) | High resolution structure of the PBP NocT in complex with nopaline | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid, ... | Authors: | Vigouroux, A, Morera, S. | Deposit date: | 2017-08-30 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Agrobacterium uses a unique ligand-binding mode for trapping opines and acquiring a competitive advantage in the niche construction on plant host. Plos Pathog., 10, 2014
|
|
5B4F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5b4f by Molmil](/molmil-images/mine/5b4f) | Sulfur Transferase TtuA in complex with iron sulfur cluster | Descriptor: | IRON/SULFUR CLUSTER, SULFATE ION, Sulfur Transferase TtuA, ... | Authors: | Chen, M, Narai, S, Tanaka, Y, Yao, M. | Deposit date: | 2016-04-03 | Release date: | 2017-05-10 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Biochemical and structural characterization of oxygen-sensitive 2-thiouridine synthesis catalyzed by an iron-sulfur protein TtuA Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5B4E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5b4e by Molmil](/molmil-images/mine/5b4e) | Sulfur Transferase TtuA in complex with iron sulfur cluster and ATP derivative | Descriptor: | IRON/SULFUR CLUSTER, ISOPROPYL ALCOHOL, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Chen, M, Narai, S, Tanaka, Y, Yao, M. | Deposit date: | 2016-04-03 | Release date: | 2017-05-03 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.698 Å) | Cite: | Biochemical and structural characterization of oxygen-sensitive 2-thiouridine synthesis catalyzed by an iron-sulfur protein TtuA Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
7BKG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bkg by Molmil](/molmil-images/mine/7bkg) | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (2) | Descriptor: | 5,6-dihydro-2-imino-2H,4H-thiazolo(5,4,3-IJ)quinoline, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Schreuder, H.A, Liesum, A. | Deposit date: | 2021-01-15 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.326 Å) | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders. Molecules, 26, 2021
|
|
7BLE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ble by Molmil](/molmil-images/mine/7ble) | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (3) | Descriptor: | 3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Schreuder, H.A, Liesum, A. | Deposit date: | 2021-01-18 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.809 Å) | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders. Molecules, 26, 2021
|
|
6HD4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hd4 by Molmil](/molmil-images/mine/6hd4) | ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571) | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide, CHLORIDE ION, ... | Authors: | Cowan-Jacob, S.W. | Deposit date: | 2018-08-17 | Release date: | 2018-10-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1. J. Med. Chem., 61, 2018
|
|
6HD6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hd6 by Molmil](/molmil-images/mine/6hd6) | ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571) | Descriptor: | 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, ... | Authors: | Cowan-Jacob, S.W. | Deposit date: | 2018-08-17 | Release date: | 2018-09-12 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1. J. Med. Chem., 61, 2018
|
|
1FVM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1fvm by Molmil](/molmil-images/mine/1fvm) | Complex of vancomycin with DI-acetyl-LYS-D-ALA-D-ALA | Descriptor: | DI-ACETYL-LYS-D-ALA-D-ALA, VANCOMYCIN, vancosamine-(1-2)-beta-D-glucopyranose | Authors: | Nitanai, Y, Kakoi, K, Aoki, K. | Deposit date: | 2000-09-20 | Release date: | 2000-11-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structures of the Complexes between Vancomycin and Cell-Wall Precursor Analogs. J.Mol.Biol., 385, 2009
|
|
4FGH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fgh by Molmil](/molmil-images/mine/4fgh) | S. aureus dihydrofolate reductase co-crystallized with ethyl-DAP isobutenyl-dihydrophthalazine inhibitor | Descriptor: | (2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-06-04 | Release date: | 2013-01-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines. Chemmedchem, 7, 2012
|
|
4FGG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fgg by Molmil](/molmil-images/mine/4fgg) | S. aureus dihydrofolate reductase co-crystallized with propyl-DAP isobutenyl-dihydrophthalazine inhibitor | Descriptor: | (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-06-04 | Release date: | 2013-01-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines. Chemmedchem, 7, 2012
|
|