6MNR
 
 | | Rhesus macaque anti-HIV V3 antibody DH753 with gp120 V3 ZAM18 peptide | | Descriptor: | 1,2-ETHANEDIOL, Ab DH753 heavy chain Fab fragment, Ab DH753 light chain, ... | | Authors: | Nicely, N.I. | | Deposit date: | 2018-10-02 | | Release date: | 2019-07-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | Difficult-to-neutralize global HIV-1 isolates are neutralized by antibodies targeting open envelope conformations.
Nat Commun, 10, 2019
|
|
5W4W
 | |
7ZU4
 | |
7TAI
 | | Structure of STEAP2 in complex with ligands | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, CHOLESTEROL, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Wang, L, Chen, K.H, Zhou, M. | | Deposit date: | 2021-12-20 | | Release date: | 2023-01-25 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Mechanism of stepwise electron transfer in six-transmembrane epithelial antigen of the prostate (STEAP) 1 and 2.
Elife, 12, 2023
|
|
8FUI
 | | HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group | | Descriptor: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
|
|
6WBN
 | | Cryo-EM structure of human Pannexin 1 channel N255A mutant, gap junction | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, CHOLESTEROL, DIACYL GLYCEROL, ... | | Authors: | Lu, W, Du, J, Ruan, Z. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.83 Å) | | Cite: | Structures of human pannexin 1 reveal ion pathways and mechanism of gating.
Nature, 584, 2020
|
|
6WBM
 | | Cryo-EM structure of human Pannexin 1 channel N255A mutant | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, CHOLESTEROL, DIACYL GLYCEROL, ... | | Authors: | Lu, W, Du, J, Ruan, Z. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | Structures of human pannexin 1 reveal ion pathways and mechanism of gating.
Nature, 584, 2020
|
|
9B2H
 | | HIV-1 wild type protease with GRL-072-17A, a substituted tetrahydrofuran derivative based on Darunavir as P2 group | | Descriptor: | 2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2024-03-15 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Design of substituted tetrahydrofuran derivatives for HIV-1 protease inhibitors: synthesis, biological evaluation, and X-ray structural studies.
Org.Biomol.Chem., 22, 2024
|
|
6WBG
 | | Cryo-EM structure of human Pannexin 1 channel with its C-terminal tail cleaved by caspase-7 | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | | Authors: | Lu, W, Du, J, Ruan, Z. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | Structures of human pannexin 1 reveal ion pathways and mechanism of gating.
Nature, 584, 2020
|
|
6WBF
 | | Cryo-EM structure of wild type human Pannexin 1 channel | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | | Authors: | Lu, W, Du, J, Ruan, Z. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (2.83 Å) | | Cite: | Structures of human pannexin 1 reveal ion pathways and mechanism of gating.
Nature, 584, 2020
|
|
6WGD
 | | Crystal structure of a 6-phospho-beta-glucosidase from Bacillus licheniformis | | Descriptor: | 1,2-ETHANEDIOL, 6-phospho-beta-glucosidase | | Authors: | Liberato, M.V, Popov, A, Polikarpov, I. | | Deposit date: | 2020-04-05 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | X-ray Structure, Bioinformatics Analysis, and Substrate Specificity of a 6-Phospho-beta-glucosidase Glycoside Hydrolase 1 Enzyme from Bacillus licheniformis .
J.Chem.Inf.Model., 60, 2020
|
|
7P9X
 | | Structure of cyclohex-1-ene-1-carboxyl-CoA dehydrogenase complexed with cyclohex-1-ene-1-carboxyl-CoA | | Descriptor: | 1-monoenoyl-CoA, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Ermler, U, Weidenweber, S, Boll, M. | | Deposit date: | 2021-07-28 | | Release date: | 2022-07-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Basis of Cyclic 1,3-Diene Forming Acyl-Coenzyme A Dehydrogenases.
Chembiochem, 22, 2021
|
|
7P9A
 | | Structure of cyclohex-1-ene-1-carboxyl-CoA dehydrogenase complexed with cyclohex-1,5-diene-1-carboxyl-CoA | | Descriptor: | 1,5 Dienoyl-CoA, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Ermler, U, Weidenweber, S, Boll, M. | | Deposit date: | 2021-07-26 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Basis of Cyclic 1,3-Diene Forming Acyl-Coenzyme A Dehydrogenases.
Chembiochem, 22, 2021
|
|
7RBX
 | | Crystal structure of isocitrate lyase and phosphorylmutase:isocitrate lyase from Brucella melitensis biovar Abortus 2308 bound to itaconic acid | | Descriptor: | 1,2-ETHANEDIOL, 2-methylidenebutanedioic acid, Isocitrase, ... | | Authors: | Seattle Structural Genomics Center for Infectious Disease, Edwards, T.E, Abendroth, J, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2021-07-06 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Aconitate decarboxylase 1 participates in the control of pulmonary Brucella infection in mice.
Plos Pathog., 17, 2021
|
|
8GSQ
 | | Structure based studies reveal an atypical antipsychotic drug candidate - Paliperidone as a potent hSOD1 modulator with implications in ALS treatment. | | Descriptor: | (9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, GLYCEROL, Superoxide dismutase [Cu-Zn], ... | | Authors: | Aouti, S, Padmanabhan, B. | | Deposit date: | 2022-09-06 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based discovery of an antipsychotic drug, paliperidone, as a modulator of human superoxide dismutase 1: a potential therapeutic target in amyotrophic lateral sclerosis.
Acta Crystallogr D Struct Biol, 79, 2023
|
|
8GMC
 | | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine | | Descriptor: | 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, SULFATE ION | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2023-03-24 | | Release date: | 2023-07-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain.
Med.Chem.Res., 2023
|
|
6ZJ6
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with cyclohexylmethyl-Glc-1,3-isofagomine | | Descriptor: | 1,2-ETHANEDIOL, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ACETATE ION, ... | | Authors: | Thompson, A.J, Sobala, L.F, Fernandes, P.Z, Hakki, Z, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-27 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
5N1V
 | | Crystal structure of the protein kinase CK2 catalytic subunit in complex with pyrazolo-pyrimidine macrocyclic ligand | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
|
|
6XNQ
 | |
6FMW
 | | IMISX-EP of Hg-BacA cocrystallization | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MERCURY (II) ION, ... | | Authors: | Huang, C.-Y, Olieric, V, Howe, N, Warshamanage, R, Weinert, T, Panepucci, E, Vogeley, L, Basu, S, Diederichs, K, Caffrey, M, Wang, M. | | Deposit date: | 2018-02-02 | | Release date: | 2018-09-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | In situ serial crystallography for rapid de novo membrane protein structure determination.
Commun Biol, 1, 2018
|
|
8OGH
 | | Truncated 1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Mycobacterium tuberculosis with butylacetylphosphonate (BAP) bound | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose-5-phosphate synthase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gawriljuk, O.V, Oerlemans, R, Groves, R.M. | | Deposit date: | 2023-03-20 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of Mycobacterium tuberculosis 1-Deoxy-D-Xylulose 5-Phosphate Synthase in Complex with Butylacetylphosphonate
Crystals, 13, 2023
|
|
6VP0
 | | Human Diacylglycerol Acyltransferase 1 in complex with oleoyl-CoA | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, Diacylglycerol O-acyltransferase 1, Lauryl Maltose Neopentyl Glycol, ... | | Authors: | Wang, L, Qian, H, Han, Y, Nian, Y, Ren, Z, Zhang, H, Hu, L, Prasad, B.V.V, Yan, N, Zhou, M. | | Deposit date: | 2020-02-01 | | Release date: | 2020-05-13 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure and mechanism of human diacylglycerol O-acyltransferase 1.
Nature, 581, 2020
|
|
8TD9
 | | Structure of PYCR1 complexed with NADH and L-pipecolic acid | | Descriptor: | (2S)-piperidine-2-carboxylic acid, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Pyrroline-5-carboxylate reductase 1, ... | | Authors: | Tanner, J.J, Meeks, K.R. | | Deposit date: | 2023-07-02 | | Release date: | 2024-07-03 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1).
Protein Sci., 33, 2024
|
|
4Y7S
 | | Crystal Structure of the CFEM protein Csa2 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, HEME B/C, ... | | Authors: | Dvir, H, Weissman, Z, Nasser, L, Hiya, D, Kornitzer, D. | | Deposit date: | 2015-02-16 | | Release date: | 2016-08-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis of haem-iron acquisition by fungal pathogens.
Nat Microbiol, 1, 2016
|
|
6YKD
 | | Human Pim-1 kinase in complex with an inhibitor identified by virtual screening | | Descriptor: | ACETATE ION, GLYCEROL, Serine/threonine-protein kinase pim-1, ... | | Authors: | Schneider, P, Welin, M, Svensson, B, Walse, B, Schneider, G. | | Deposit date: | 2020-04-06 | | Release date: | 2020-07-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Virtual Screening and Design with Machine Intelligence Applied to Pim-1 Kinase Inhibitors.
Mol Inform, 39, 2020
|
|
