6V0Q
 
 | | Crystal structure of the bromodomain of human BRD7 bound to TG003 | | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 7, ... | | Authors: | Karim, M.R, Chan, A, Schonbrunn, E. | | Deposit date: | 2019-11-19 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
|
|
5KD5
 | |
6YAI
 | | Clathrin with bound beta2 appendage of AP2 | | Descriptor: | AP-2 complex subunit beta, Clathrin heavy chain, Clathrin light chain | | Authors: | Kovtun, O, Kane Dickson, V, Kelly, B.T, Owen, D, Briggs, J.A.G. | | Deposit date: | 2020-03-12 | | Release date: | 2020-07-29 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (9.2 Å) | | Cite: | Architecture of the AP2/clathrin coat on the membranes of clathrin-coated vesicles.
Sci Adv, 6, 2020
|
|
6IQ4
 | | Nucleosome core particle cross-linked with a hetero-binuclear molecule possessing RAPTA and gold(I) 4-(diphenylphosphino)benzoic acid groups. | | Descriptor: | 4-diphenylphosphanylbenzoic acid, DNA (145-MER), GOLD ION, ... | | Authors: | DeFalco, L, Batchelor, L.K, Adhireksan, Z, Dyson, P.J, Davey, C.A. | | Deposit date: | 2018-11-06 | | Release date: | 2019-10-30 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crosslinking Allosteric Sites on the Nucleosome.
Angew.Chem.Int.Ed.Engl., 58, 2019
|
|
7KCN
 | | Reconstructed ancestor of HIUases and Transthyretins | | Descriptor: | 1,2-ETHANEDIOL, HIUase-TTR ancestor, PHOSPHATE ION | | Authors: | Nagem, R.A.P, Bleicher, L, Costa, M.A.F. | | Deposit date: | 2020-10-06 | | Release date: | 2021-05-19 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Reenacting the Birth of a Function: Functional Divergence of HIUases and Transthyretins as Inferred by Evolutionary and Biophysical Studies.
J.Mol.Evol., 89, 2021
|
|
6AU2
 | | Crystal structure of SETDB1 Tudor domain with aryl triazole fragments | | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine, BETA-MERCAPTOETHANOL, ... | | Authors: | MADER, P, Mendoza-Sanchez, R, IQBAL, A, DONG, A, DOBROVETSKY, E, CORLESS, V.B, LIEW, S.K, TEMPEL, W, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D, HOLOWNIA, A, VEDADI, M, BROWN, P.J, SANTHAKUMAR, V, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-08-30 | | Release date: | 2017-10-11 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Identification and characterization of the first fragment hits for SETDB1 Tudor domain.
Bioorg.Med.Chem., 27, 2019
|
|
7M9Q
 | | HIV-1 Protease WT (NL4-3) in Complex with LR4-33 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.952 Å) | | Cite: | HIV-1 Protease WT (NL4-3) in Complex with LR4-33
To Be Published
|
|
8SIB
 | |
8UAN
 | | The crystal structure of cobalt-bound human ADO C18S C239S variant at 1.99 Angstrom | | Descriptor: | 2-aminoethanethiol dioxygenase, COBALT (II) ION, GLYCEROL | | Authors: | Liu, A, Li, J, Duan, R, Shin, I. | | Deposit date: | 2023-09-21 | | Release date: | 2024-07-17 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Cobalt(II)-Substituted Cysteamine Dioxygenase Oxygenation Proceeds through a Cobalt(III)-Superoxo Complex.
J.Am.Chem.Soc., 146, 2024
|
|
4R5Z
 | | Crystal structure of Rv3772 encoded aminotransferase | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Nasir, N, Anant, A, Vyas, R, Biswal, B.K. | | Deposit date: | 2014-08-22 | | Release date: | 2015-08-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of Mycobacterium tuberculosis HspAT and ArAT reveal structural basis of their distinct substrate specificities
Sci Rep, 6, 2016
|
|
6S7M
 | |
6IC2
 | | Polypharmacology of Epacadostat: a Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII | | Descriptor: | Carbonic anhydrase 2, N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide, ZINC ION | | Authors: | Angeli, A, Ferraroni, M, Supuran, C.T, Carta, F. | | Deposit date: | 2018-12-01 | | Release date: | 2019-05-15 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Polypharmacology of epacadostat: a potent and selective inhibitor of the tumor associated carbonic anhydrases IX and XII.
Chem.Commun.(Camb.), 55, 2019
|
|
6I23
 | | Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Rizkallah, P.J, Kalvaitis, M.E, Allemann, R.K, Mart, R.J, Johnson, L.A. | | Deposit date: | 2018-10-31 | | Release date: | 2019-05-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Noncanonical Chromophore Reveals Structural Rearrangements of the Light-Oxygen-Voltage Domain upon Photoactivation.
Biochemistry, 58, 2019
|
|
6EKS
 | | Vibrio cholerae neuraminidase complexed with oseltamivir carboxylate | | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, CALCIUM ION, GLYCEROL, ... | | Authors: | Schuetz, A, Heinemann, U. | | Deposit date: | 2017-09-27 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Different Inhibitory Potencies of Oseltamivir Carboxylate, Zanamivir, and Several Tannins on Bacterial and Viral Neuraminidases as Assessed in a Cell-Free Fluorescence-Based Enzyme Inhibition Assay.
Molecules, 22, 2017
|
|
6ELA
 | | Crystal structure of MMP12 in complex with inhibitor BE4. | | Descriptor: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid, 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, ... | | Authors: | Ciccone, L, Tepshi, L, Nuti, E, Rossello, A, Stura, E.A. | | Deposit date: | 2017-09-28 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.485 Å) | | Cite: | Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies.
J. Med. Chem., 61, 2018
|
|
6AQ4
 | | CRYSTAL STRUCTURE OF PROTEIN CiTE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM, PYRUVATE AND CITRAMALYL-COA | | Descriptor: | CHLORIDE ION, Citramalyl-CoA, Citrate lyase subunit beta-like protein, ... | | Authors: | Fedorov, A.A, Fedorov, E.V, Wang, H, Bonanno, J.B, Carvalho, L, Almo, S.C. | | Deposit date: | 2017-08-18 | | Release date: | 2018-08-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.825 Å) | | Cite: | An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism.
Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
4R7R
 | | Crystal Structure of Putative Lipoprotein from Clostridium perfringens | | Descriptor: | GLYCEROL, Putative lipoprotein | | Authors: | Kim, Y, Zhou, M, Shatsman, S, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-08-28 | | Release date: | 2014-09-10 | | Method: | X-RAY DIFFRACTION (2.449 Å) | | Cite: | Crystal Structure of Putative Lipoprotein from Clostridium perfringens
To be Published
|
|
7AKN
 | | Thermolysin from Bacillus thermoproteolyticus | | Descriptor: | CALCIUM ION, LYSINE, Thermolysin, ... | | Authors: | Boikova, A.S, Ilina, K.B, Marchenkova, M.A, Pisarevsky, Y.V, Timofeev, V.I, Kovalchuk, M.V. | | Deposit date: | 2020-10-01 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Thermolysin from Bacillus thermoproteolyticus
To Be Published
|
|
5KGJ
 | | X-ray structure of a glucosamine N-Acetyltransferase from Clostridium acetobutylicum in complex with galactosamine | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-2-deoxy-alpha-D-galactopyranose, 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC ACID, ... | | Authors: | Dopkins, B.J, Thoden, J.B, Tipton, P.A, Holden, H.M. | | Deposit date: | 2016-06-13 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Studies on a Glucosamine/Glucosaminide N-Acetyltransferase.
Biochemistry, 55, 2016
|
|
5KGA
 | | X-ray structure of a glucosamine N-Acetyltransferase from Clostridium acetobutylicum, mutant D287N, in complex with N-acetylglucosamine | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYL COENZYME *A, ... | | Authors: | Dopkins, B.J, Thoden, J.B, Tipton, P.A, Holden, H.M. | | Deposit date: | 2016-06-13 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Studies on a Glucosamine/Glucosaminide N-Acetyltransferase.
Biochemistry, 55, 2016
|
|
7M9K
 | | HIV-1 Protease WT (NL4-3) in Complex with LR3-48 | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.838 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
|
|
6ASX
 | | CryoEM structure of E.coli his pause elongation complex | | Descriptor: | DNA (32-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Kang, J.Y, Landick, R, Darst, S.A. | | Deposit date: | 2017-08-25 | | Release date: | 2018-03-28 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | RNA Polymerase Accommodates a Pause RNA Hairpin by Global Conformational Rearrangements that Prolong Pausing.
Mol. Cell, 69, 2018
|
|
4Y36
 | | Endothiapepsin in complex with fragment 4 | | Descriptor: | 1,2-ETHANEDIOL, 3-methylbenzohydrazide, Endothiapepsin, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
|
|
7MAK
 | | HIV-1 Protease (I84V) in Complex with PU7 (LR3-67) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.972 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
|
|
8U9J
 | | The crystal structure of iron-bound human ADO C18S C239S variant at 2.02 Angstrom | | Descriptor: | 2-aminoethanethiol dioxygenase, FE (III) ION, GLYCEROL, ... | | Authors: | Liu, A, Li, J, Duan, R. | | Deposit date: | 2023-09-19 | | Release date: | 2024-07-17 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Cobalt(II)-Substituted Cysteamine Dioxygenase Oxygenation Proceeds through a Cobalt(III)-Superoxo Complex.
J.Am.Chem.Soc., 146, 2024
|
|
