5HAZ
 
 | | Structure of Chaetomium thermophilum Nup170 CTD | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Nucleoporin NUP170, ... | | Authors: | Lin, D.H, Hoelz, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-04-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Architecture of the symmetric core of the nuclear pore.
Science, 352, 2016
|
|
9S80
 | |
9S87
 | |
5UL3
 | | Structure of Cobalamin-dependent S-adenosylmethionine radical enzyme OxsB with aqua-cobalamin bound | | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Bridwell-Rabb, J, Drennan, C.L. | | Deposit date: | 2017-01-24 | | Release date: | 2017-04-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A B12-dependent radical SAM enzyme involved in oxetanocin A biosynthesis.
Nature, 544, 2017
|
|
1LY4
 | | Analysis of quinazoline and PYRIDO[2,3D]PYRIMIDINE N9-C10 reversed bridge antifolates in complex with NADP+ and Pneumocystis carinii dihydrofolate reductase | | Descriptor: | 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE, DIHYDROFOLATE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V, Galitsky, N, Luft, J.R, Pangborn, W, Queener, S.F, Gangjee, A. | | Deposit date: | 2002-06-06 | | Release date: | 2002-08-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Analysis of quinazoline and pyrido[2,3-d]pyrimidine N9-C10 reversed-bridge antifolates in complex with NADP+ and Pneumocystis carinii dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 58, 2002
|
|
5UP8
 | | Crystal Structure of the Zn-bound Human Heavy-Chain variant 122H-delta C-star with para-benzenedihydroxamate | | Descriptor: | Ferritin heavy chain, N,N'-dihydroxybenzene-1,4-dicarboxamide, SODIUM ION, ... | | Authors: | Bailey, J.B, Zhang, L, Chiong, J.C, Ahn, S, Tezcan, F.A. | | Deposit date: | 2017-02-01 | | Release date: | 2017-06-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.631 Å) | | Cite: | Synthetic Modularity of Protein-Metal-Organic Frameworks.
J. Am. Chem. Soc., 139, 2017
|
|
5XTX
 | | Crystal Structure of Transketolase in complex with TPP intermediate VII from Pichia Stipitis | | Descriptor: | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-2-[(2S,3S,4R,5R)-1,2,3,4,5-pentakis(oxidanyl)-6-phosphonooxy-hexan-2-yl]-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Li, T.L, Hsu, N.S, Wang, Y.L. | | Deposit date: | 2017-06-21 | | Release date: | 2018-06-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.049 Å) | | Cite: | Evidence of Diradicals Involved in the Yeast Transketolase Catalyzed Keto-Transferring Reactions.
Chembiochem, 19, 2018
|
|
7D6Q
 | | Crystal structure of the Stx2a | | Descriptor: | 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, Shiga toxin 2 B subunit, rRNA N-glycosylase | | Authors: | Takahashi, M, Tamada, M, Hibino, M, Senda, M, Okuda, A, Miyazawa, A, Senda, T, Nishikawa, K. | | Deposit date: | 2020-10-01 | | Release date: | 2021-04-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of a peptide motif that potently inhibits two functionally distinct subunits of Shiga toxin.
Commun Biol, 4, 2021
|
|
7D6R
 | | Crystal structure of the Stx2a complexed with MMA betaAla peptide | | Descriptor: | 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, MMA betaAla peptide, Shiga toxin 2 B subunit, ... | | Authors: | Takahashi, M, Tamada, M, Hibino, M, Senda, M, Okuda, A, Miyazawa, A, Senda, T, Nishikawa, K. | | Deposit date: | 2020-10-01 | | Release date: | 2021-04-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification of a peptide motif that potently inhibits two functionally distinct subunits of Shiga toxin.
Commun Biol, 4, 2021
|
|
6APS
 | | Trypanosoma brucei hypoxanthine guanine phosphoribosyltransferase in complex with [(2-((Guanine-9H-yl)methyl)propane-1,3 diyl)bis(oxy)]bis(methylene))diphosphonic acid | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, Hypoxanthine-guanine phosphoribosyltransferase, ... | | Authors: | Teran, D, Guddat, L.W. | | Deposit date: | 2017-08-17 | | Release date: | 2018-03-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.762 Å) | | Cite: | Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery.
PLoS Negl Trop Dis, 12, 2018
|
|
7XWW
 | | Crystal structure of NTR in complex with BN-XB | | Descriptor: | 2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene, Dihydropteridine reductase, FLAVIN MONONUCLEOTIDE | | Authors: | Chen, X, Chen, J, Li, J.L. | | Deposit date: | 2022-05-27 | | Release date: | 2023-05-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of NTR in complex with BN-XB
To Be Published
|
|
3V5Q
 | | Discovery of a selective TRK Inhibitor with efficacy in rodent cancer tumor models | | Descriptor: | 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea, CHLORIDE ION, NT-3 growth factor receptor | | Authors: | Kreusch, A. | | Deposit date: | 2011-12-16 | | Release date: | 2012-02-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2001 Å) | | Cite: | Discovery of GNF-5837, a Selective TRK Inhibitor with Efficacy in Rodent Cancer Tumor Models.
ACS Med Chem Lett, 3, 2012
|
|
4JD4
 | | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-4-065 | | Descriptor: | 5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Hashimoto, S, Matsuoka, S, Kuranaga, T, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | | Deposit date: | 2013-02-23 | | Release date: | 2014-02-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-4-065
To be Published
|
|
5WF7
 | | Chaetomium thermophilum Polycomb Repressive Complex 2 bound to GSK126 | | Descriptor: | 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide, Histone-lysine-N-methyltransferase EZH2, Polycomb protein SUZ12 chimera, ... | | Authors: | Bratkowski, M.A, Liu, X. | | Deposit date: | 2017-07-11 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | An Evolutionarily Conserved Structural Platform for PRC2 Inhibition by a Class of Ezh2 Inhibitors.
Sci Rep, 8, 2018
|
|
6N5C
 | | Crystal structure of the catalytic domain of PPIP5K2 in complex with AMPPNP and 5-PCF2Am-InsP5 | | Descriptor: | (1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Wang, H, Shears, S.B, Riley, A, Potter, B. | | Deposit date: | 2018-11-21 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Synthesis of an alpha-phosphono-alpha , alpha-difluoroacetamide analogue of the diphosphoinositol pentakisphosphate 5-InsP7.
Medchemcomm, 10, 2019
|
|
4JH5
 | | Crystal Structure of FosB from Bacillus cereus with Cobalt and Fosfomycin | | Descriptor: | COBALT (II) ION, FOSFOMYCIN, MAGNESIUM ION, ... | | Authors: | Thompson, M.K, Harp, J, Keithly, M.E, Jagessar, K, Cook, P.D, Armstrong, R.N. | | Deposit date: | 2013-03-04 | | Release date: | 2013-10-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural and Chemical Aspects of Resistance to the Antibiotic Fosfomycin Conferred by FosB from Bacillus cereus.
Biochemistry, 52, 2013
|
|
5S8C
 | | XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00322e (space group C2) | | Descriptor: | (1-methylbenzotriazol-5-yl)methanol, PH-interacting protein | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2020-12-17 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | XChem group deposition
To Be Published
|
|
4H4D
 | | IspH in complex with (E)-4-amino-3-methylbut-2-enyl diphosphate | | Descriptor: | (2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER | | Authors: | Span, I, Eisenreich, W, Jauch, J, Bacher, A, Groll, M. | | Deposit date: | 2012-09-17 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structures of Fluoro, Amino, and Thiol Inhibitors Bound to the [Fe(4) S(4) ] Protein IspH.
Angew.Chem.Int.Ed.Engl., 52, 2013
|
|
5XAG
 | | Crystal structure of tubulin-stathmin-TTL-Compound Z2 complex | | Descriptor: | (3~{R},4~{R})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl-phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Zhang, H, Luo, C, Wang, Y. | | Deposit date: | 2017-03-12 | | Release date: | 2018-01-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Design, synthesis, biological evaluation and cocrystal structures with tubulin of chiral beta-lactam bridged combretastatin A-4 analogues as potent antitumor agents
Eur J Med Chem, 144, 2017
|
|
1EIX
 | | STRUCTURE OF OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE FROM E. COLI, CO-CRYSTALLISED WITH THE INHIBITOR BMP | | Descriptor: | 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID, OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE | | Authors: | Harris, P, Poulsen, J.C.N, Jensen, K.F, Larsen, S. | | Deposit date: | 2000-02-29 | | Release date: | 2000-03-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for the catalytic mechanism of a proficient enzyme: orotidine 5'-monophosphate decarboxylase.
Biochemistry, 39, 2000
|
|
3BB0
 | |
1VNC
 | | CHLOROPEROXIDASE FROM THE FUNGUS CURVULARIA INAEQUALIS | | Descriptor: | AZIDE ION, VANADATE ION, VANADIUM-CONTAINING CHLOROPEROXIDASE | | Authors: | Messerschmidt, A, Wever, R. | | Deposit date: | 1995-09-01 | | Release date: | 1996-11-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | X-ray structure of a vanadium-containing enzyme: chloroperoxidase from the fungus Curvularia inaequalis.
Proc.Natl.Acad.Sci.USA, 93, 1996
|
|
7EHN
 | | Human MTHFD2 in complex with compound 21 and 9 | | Descriptor: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, 3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Lee, L.C, Peng, Y.H, Wu, S.Y. | | Deposit date: | 2021-03-30 | | Release date: | 2021-08-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2).
J.Med.Chem., 64, 2021
|
|
7EHM
 | | Human MTHFD2 in complex with compound 21 and 15 | | Descriptor: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, (2S)-2-[[4-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Lee, L.C, Peng, Y.H, Wu, S.Y. | | Deposit date: | 2021-03-30 | | Release date: | 2021-08-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2).
J.Med.Chem., 64, 2021
|
|
7EGN
 | | Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine | | Descriptor: | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... | | Authors: | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | | Deposit date: | 2021-03-24 | | Release date: | 2021-08-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | H-Bonding Networks Dictate the Molecular Mechanism of H2O2 Activation by P450
Acs Catalysis, 11, 2021
|
|
