5TBY
 
 | | HUMAN BETA CARDIAC HEAVY MEROMYOSIN INTERACTING-HEADS MOTIF OBTAINED BY HOMOLOGY MODELING (USING SWISS-MODEL) OF HUMAN SEQUENCE FROM APHONOPELMA HOMOLOGY MODEL (PDB-3JBH), RIGIDLY FITTED TO HUMAN BETA-CARDIAC NEGATIVELY STAINED THICK FILAMENT 3D-RECONSTRUCTION (EMD-2240) | | Descriptor: | Myosin light chain 3, Myosin regulatory light chain 2, ventricular/cardiac muscle isoform, ... | | Authors: | ALAMO, L, WARE, J.S, PINTO, A, GILLILAN, R.E, SEIDMAN, J.G, SEIDMAN, C.E, PADRON, R. | | Deposit date: | 2016-09-13 | | Release date: | 2017-06-07 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (20 Å) | | Cite: | Effects of myosin variants on interacting-heads motif explain distinct hypertrophic and dilated cardiomyopathy phenotypes.
Elife, 6, 2017
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6SOD
 | | Fragment N14056a in complex with MAP kinase p38-alpha | | Descriptor: | 1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-29 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.87 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
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6SOV
 | | Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha | | Descriptor: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-30 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.31 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
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6BYO
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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
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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
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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
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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
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7PDB
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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
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4PDB
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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
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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
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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
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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
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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
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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
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6E0H
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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
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4UBP
 | | STRUCTURE OF BACILLUS PASTEURII UREASE INHIBITED WITH ACETOHYDROXAMIC ACID AT 1.55 A RESOLUTION | | Descriptor: | ACETOHYDROXAMIC ACID, NICKEL (II) ION, PROTEIN (UREASE (CHAIN A)), ... | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 1999-02-25 | | Release date: | 2000-03-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The complex of Bacillus pasteurii urease with acetohydroxamate anion from X-ray data at 1.55 A resolution.
J.Biol.Inorg.Chem., 5, 2000
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4WK9
 | | Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (0.3mM) at 1.10 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1 | | Authors: | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | Deposit date: | 2014-10-02 | | Release date: | 2015-07-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.102 Å) | | Cite: | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM.
Acta Crystallogr.,Sect.D, 71, 2015
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4W51
 | | T4 Lysozyme L99A with No Ligand Bound | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin | | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | | Deposit date: | 2014-08-16 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4W53
 | | T4 Lysozyme L99A with Toluene Bound | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, TOLUENE | | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | | Deposit date: | 2014-08-16 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4W56
 | | T4 Lysozyme L99A with sec-Butylbenzene Bound | | Descriptor: | (2R)-butan-2-ylbenzene, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin | | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | | Deposit date: | 2014-08-16 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4W59
 | | T4 Lysozyme L99A with n-Hexylbenzene Bound | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, hexylbenzene | | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | | Deposit date: | 2014-08-16 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
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