6SO4
 
 | | Fragment RZ132 in complex with MAP kinase p38-alpha | | Descriptor: | (2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-29 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
|
|
6SP9
 | | Fragment KCL802 in complex with MAP kinase p38-alpha | | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, CALCIUM ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-31 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
|
|
3SYU
 | | Re-refined coordinates for pdb entry 1det - ribonuclease T1 carboxymethylated at GLU 58 in complex with 2'GMP | | Descriptor: | GUANOSINE-2'-MONOPHOSPHATE, Guanyl-specific ribonuclease T1, SODIUM ION, ... | | Authors: | Smart, O.S, Womack, T.O, Bricogne, G. | | Deposit date: | 2011-07-18 | | Release date: | 2012-03-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER.
Acta Crystallogr.,Sect.D, 68, 2012
|
|
3V56
 | | Re-refinement of PDB entry 1OSG - Complex between BAFF and a BR3 derived peptide presented in a beta-hairpin scaffold - reveals an additonal copy of the peptide. | | Descriptor: | BR3 derived peptive, SULFATE ION, Tumor necrosis factor ligand superfamily member 13B | | Authors: | Smart, O.S, Womack, T.O, Flensburg, C, Keller, P, Sharff, A, Paciorek, W, Vonrhein, C, Bricogne, G. | | Deposit date: | 2011-12-16 | | Release date: | 2012-03-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER.
Acta Crystallogr.,Sect.D, 68, 2012
|
|
5PDB
 | | PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 67) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-03 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
|
|
6PDB
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 80 | | Descriptor: | 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | Authors: | Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-06-18 | | Release date: | 2020-04-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
|
|
7PDB
 | |
9PDB
 | | 22bin20S complex (NSF-alphaSNAP-2:2 syntaxin-1a:SNAP-25), hydrolyzing, class 22 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | White, K.I, Brunger, A.T. | | Deposit date: | 2025-06-30 | | Release date: | 2025-08-06 | | Last modified: | 2025-10-08 | | Method: | ELECTRON MICROSCOPY (3.83 Å) | | Cite: | Structural remodeling of target-SNARE protein complexes by NSF enables synaptic transmission.
Nat Commun, 16, 2025
|
|
5AX8
 | | Recombinant expression, purification and preliminary crystallographic studies of the mature form of human mitochondrial aspartate aminotransferase | | Descriptor: | Aspartate aminotransferase, mitochondrial | | Authors: | Jiang, X, Wang, J, Chang, H, Zhou, Y. | | Deposit date: | 2015-07-20 | | Release date: | 2016-03-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.989 Å) | | Cite: | Recombinant expression, purification and crystallographic studies of the mature form of human mitochondrial aspartate aminotransferase
Biosci Trends, 10, 2016
|
|
1PDB
 | | Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex with Human Dihydrofolate Reductase | | Descriptor: | Dihydrofolate reductase | | Authors: | Cody, V, Luft, J.R, Pangborn, W, Gangjee, A. | | Deposit date: | 2003-05-19 | | Release date: | 2003-12-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Analysis of three crystal structure determinations of a 5-methyl-6-N-methylanilino pyridopyrimidine antifolate complex with human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 59, 2003
|
|
3PDB
 | | Crystal structure of mouse mitochondrial aspartate aminotransferase in complex with oxaloacetic acid | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Aspartate aminotransferase, mitochondrial, ... | | Authors: | Han, Q, Robinson, H, Cai, T, Tagle, D.A, Li, J. | | Deposit date: | 2010-10-22 | | Release date: | 2010-11-10 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Biochemical and structural characterization of mouse mitochondrial aspartate aminotransferase, a newly identified kynurenine aminotransferase-IV.
Biosci.Rep., 31, 2011
|
|
4PDB
 | |
2PDB
 | | Human aldose reductase mutant F121P complexed with zopolrestat. | | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2007-03-31 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
|
|
3PD6
 | | Crystal structure of mouse mitochondrial aspartate aminotransferase, a newly identified kynurenine aminotransferase-IV | | Descriptor: | (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Aspartate aminotransferase, ... | | Authors: | Han, Q, Robinson, H, Cai, T, Tagle, D.A, Li, J. | | Deposit date: | 2010-10-22 | | Release date: | 2010-11-10 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Biochemical and structural characterization of mouse mitochondrial aspartate aminotransferase, a newly identified kynurenine aminotransferase-IV.
Biosci.Rep., 31, 2011
|
|
6E0H
 | |
9GRB
 | |
3V3W
 | | Crystal structure of an enolase from the soil bacterium Cellvibrio japonicus (TARGET EFI-502161) with bound MG and glycerol | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, GLYCEROL, ... | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Wasserman, S.R, Morisco, L.L, Sojitra, S, Seidel, R, Hillerich, B, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2011-12-14 | | Release date: | 2012-01-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of an enolase from the soil bacterium Cellvibrio japonicus (TARGET EFI-502161) with bound MG and glycerol
to be published
|
|
3V4B
 | | Crystal structure of an enolase from the soil bacterium Cellvibrio japonicus (TARGET EFI-502161) with bound MG and L-tartrate | | Descriptor: | CHLORIDE ION, L(+)-TARTARIC ACID, MAGNESIUM ION, ... | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Wasserman, S.R, Morisco, L.L, Sojitra, S, Seidel, R.D, Hillerich, B, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Al Obaidi, N, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2011-12-14 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of an enolase from the soil bacterium Cellvibrio japonicus (TARGET EFI-502161) with bound MG and l-tartrate
to be published
|
|
7WBN
 | | PDB structure of RevCC | | Descriptor: | RevCC | | Authors: | Han, S, Kim, D, Kaur, M, Lim, Y.B, Barnwal, R.P. | | Deposit date: | 2021-12-17 | | Release date: | 2022-10-26 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Pseudo-Isolated alpha-Helix Platform for the Recognition of Deep and Narrow Targets.
J.Am.Chem.Soc., 144, 2022
|
|
8VP4
 | | Crystal Structure of JF1cpCasp2 with Peptide Inhibitor AcVDVAD-CHO | | Descriptor: | AcVDVAD-CHO, JF1cpCasp2 | | Authors: | Fuller, J.L, Shi, K, Walters, M.A, Finzel, B.C. | | Deposit date: | 2024-01-16 | | Release date: | 2025-04-09 | | Last modified: | 2025-04-30 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Reengineering of Circularly Permuted Caspase-2 to Enhance Enzyme Stability and Enable Crystallographic Studies.
Acs Chem.Biol., 20, 2025
|
|
3GLP
 | | 1.23 A resolution X-ray structure of (GCUGCUGC)2 | | Descriptor: | 5'-R(*GP*CP*UP*GP*CP*UP*GP*C)-3', GLYCEROL, SULFATE ION | | Authors: | Kiliszek, A, Kierzek, R, Krzyzosiak, W.J, Rypniewski, W. | | Deposit date: | 2009-03-12 | | Release date: | 2009-05-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Structural insights into CUG repeats containing the 'stretched U-U wobble': implications for myotonic dystrophy.
Nucleic Acids Res., 37, 2009
|
|
5W8W
 | | Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 - new refinement | | Descriptor: | Metallo-beta-lactamase type 2, SULFATE ION, UNKNOWN ATOM OR ION, ... | | Authors: | Gonzalez, J.M, Shabalin, I.G, Raczynska, J.E, Jaskolski, M, Minor, W, Wlodawer, A, Gonzalez, M.M, Vila, A.J. | | Deposit date: | 2017-06-22 | | Release date: | 2017-07-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
|
|
3TPP
 | | Crystal structure of BACE1 complexed with an inhibitor | | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE, ... | | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | Deposit date: | 2011-09-08 | | Release date: | 2011-11-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
|
|
3HHJ
 | |
3TPJ
 | | APO structure of BACE1 | | Descriptor: | Beta-secretase 1, CHLORIDE ION, SULFATE ION, ... | | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | Deposit date: | 2011-09-08 | | Release date: | 2011-11-23 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
|
|
