9HDV
 
 | |
5UEJ
 | |
5KNT
 | | Crystal structure of E. coli hypoxanthine phosphoribosyltransferase in complexed with 2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amino)ethylphosphonic acid | | Descriptor: | 2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Hypoxanthine-guanine phosphoribosyltransferase, ... | | Authors: | Eng, W.S, Keough, D.T, Hockova, D, Janeba, Z. | | Deposit date: | 2016-06-28 | | Release date: | 2017-07-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal Structures of Acyclic Nucleoside Phosphonates in Complex with Escherichia coli Hypoxanthine Phosphoribosyltransferase
Chemistryselect, 1, 2016
|
|
5KQL
 | |
5UGD
 | | Protease Inhibitor | | Descriptor: | Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide, Plasminogen | | Authors: | Law, R.H.P, Wu, G, Whisstock, J.C. | | Deposit date: | 2017-01-08 | | Release date: | 2017-05-31 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | X-ray crystal structure of plasmin with tranexamic acid-derived active site inhibitors.
Blood Adv, 1, 2017
|
|
7CCU
 | |
7CCW
 | | Crystal structure of death-associated protein kinase 1 in complex with resveratrol and MES | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Death-associated protein kinase 1, RESVERATROL, ... | | Authors: | Yokoyama, T, Suzuki, R, Mizuguchi, M. | | Deposit date: | 2020-06-18 | | Release date: | 2021-01-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of death-associated protein kinase 1 in complex with the dietary compound resveratrol.
Iucrj, 8, 2020
|
|
2TCL
 | | STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST COLLAGENASE COMPLEXED WITH AN INHIBITOR | | Descriptor: | CALCIUM ION, FIBROBLAST COLLAGENASE, SAMARIUM (III) ION, ... | | Authors: | Winkler, F.K, Borkakoti, N, D'Arcy, A. | | Deposit date: | 1994-09-07 | | Release date: | 1996-03-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the catalytic domain of human fibroblast collagenase complexed with an inhibitor.
Nat.Struct.Biol., 1, 1994
|
|
8ESW
 | | Structure of mitochondrial complex I from Drosophila melanogaster, Flexible-class 1 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Padavannil, A, Letts, J.A. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-29 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Resting mitochondrial complex I from Drosophila melanogaster adopts a helix-locked state.
Elife, 12, 2023
|
|
5N9K
 | | Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF107 (5) | | Descriptor: | 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Schnitzler, A, Gratz, A, Bollacke, A, Weyrich, M, Kucklaender, U, Wuensch, B, Goetz, C, Niefind, K, Jose, J. | | Deposit date: | 2017-02-25 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.643 Å) | | Cite: | A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors.
Pharmaceuticals, 11, 2018
|
|
6OF5
 | | The crystal structure of dodecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, FE (III) ION, ... | | Authors: | Feder, D, Schenk, G, Guddat, L.W, Hussein, W.M, McGeary, R.P. | | Deposit date: | 2019-03-28 | | Release date: | 2019-09-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis, evaluation and structural investigations of potent purple acid phosphatase inhibitors as drug leads for osteoporosis.
Eur.J.Med.Chem., 182, 2019
|
|
6I4R
 | | Crystal structure of the disease-causing R460G mutant of the human dihydrolipoamide dehydrogenase at 1.44 Angstrom resolution | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Dihydrolipoyl dehydrogenase, mitochondrial, ... | | Authors: | Szabo, E, Wilk, P, Bui, D, Torocsik, B, Weiss, M.S, Adam-Vizi, V, Ambrus, A. | | Deposit date: | 2018-11-10 | | Release date: | 2019-11-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.439 Å) | | Cite: | Underlying molecular alterations in human dihydrolipoamide dehydrogenase deficiency revealed by structural analyses of disease-causing enzyme variants.
Hum.Mol.Genet., 28, 2019
|
|
8TD7
 | | Structure of PYCR1 complexed with 2S-hydroxy-3-methylbutyric acid | | Descriptor: | (2S)-2-hydroxy-3-methylbutanoic acid, DI(HYDROXYETHYL)ETHER, Pyrroline-5-carboxylate reductase 1, ... | | Authors: | Tanner, J.J, Meeks, K.R. | | Deposit date: | 2023-07-02 | | Release date: | 2024-07-03 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.61 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
|
|
9JC7
 | |
7N5R
 | | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2021-06-06 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
|
|
5M6M
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
|
|
8ZJ7
 | | Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with 3,4-Dihydroxybenzoate and NAD. | | Descriptor: | 3,4-DIHYDROXYBENZOIC ACID, 4-hydroxythreonine-4-phosphate dehydrogenase, CHLORIDE ION, ... | | Authors: | Kumar, K.A, Pahwa, D, Kumar, P. | | Deposit date: | 2024-05-14 | | Release date: | 2024-09-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with 3,4-Dihydroxybenzoate and NAD.
To Be Published
|
|
8ZJ0
 | | Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with 3-Hydroxybenzoate. | | Descriptor: | 3-HYDROXYBENZOIC ACID, 4-hydroxythreonine-4-phosphate dehydrogenase, CHLORIDE ION, ... | | Authors: | Kumar, K.A, Pahwa, D, Kumar, P. | | Deposit date: | 2024-05-14 | | Release date: | 2024-09-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with 3-Hydroxybenzoate.
To Be Published
|
|
8ZJ5
 | | Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with 3,4-Dihydroxybenzoate. | | Descriptor: | 3,4-DIHYDROXYBENZOIC ACID, 4-hydroxythreonine-4-phosphate dehydrogenase, ZINC ION | | Authors: | Kumar, K.A, Pahwa, D, Kumar, P. | | Deposit date: | 2024-05-14 | | Release date: | 2024-09-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Terephthalate 1,2-cis-dihydrodioldehydrogenase/Decarboxylase in complex with 3,4-Dihydroxybenzoate.
To Be Published
|
|
6T92
 | | NAD+-dependent fungal formate dehydrogenase from Chaetomium thermophilum: A complex of N120C mutant protein with the reduced form of the cofactor NADH and the substrate formate at a secondary site. | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Isupov, M.N, Yelmazer, B, De Rose, S.A, Littlechild, J.A. | | Deposit date: | 2019-10-25 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Structural insights into the NAD + -dependent formate dehydrogenase mechanism revealed from the NADH complex and the formate NAD + ternary complex of the Chaetomium thermophilum enzyme.
J.Struct.Biol., 212, 2020
|
|
5NSF
 | | Structure of AzuAla | | Descriptor: | (2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic acid, CALCIUM ION, GLYCEROL, ... | | Authors: | Martins, B.M. | | Deposit date: | 2017-04-26 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.426 Å) | | Cite: | Site-Resolved Observation of Vibrational Energy Transfer Using a Genetically Encoded Ultrafast Heater.
Angew. Chem. Int. Ed. Engl., 58, 2019
|
|
5DTP
 | |
6FQY
 | | Plasmodium falciparum 6-phosphogluconate dehydrogenase in its apo form, in complex with its cofactor NADP+ and in complex with its substrate 6-phosphogluconate | | Descriptor: | 1,2-ETHANEDIOL, 6-phosphogluconate dehydrogenase, decarboxylating, ... | | Authors: | Fritz-Wolf, K, Haeussler, K, Reichmann, M, Rahlfs, S, Becker, K. | | Deposit date: | 2018-02-15 | | Release date: | 2018-08-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Characterization of Plasmodium falciparum 6-Phosphogluconate Dehydrogenase as an Antimalarial Drug Target.
J. Mol. Biol., 430, 2018
|
|
5O97
 | |
5HYU
 | |
