6YCU
 
 | | Fragment KCL_K777 in complex with MAP kinase p38-alpha | | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-19 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 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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4ZYT
 | | Human GAR transformylase in complex with GAR and N-{4-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)benzyl]benzoyl}-L-glutamic acid (AGF23) | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | | Authors: | Deis, S.M, Dann III, C.E. | | Deposit date: | 2015-05-22 | | Release date: | 2016-04-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Structural and Enzymatic Analysis of Tumor-Targeted Antifolates That Inhibit Glycinamide Ribonucleotide Formyltransferase.
Biochemistry, 55, 2016
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6S7K
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-methylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-05 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
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6RT8
 | | Structure of catharanthine synthase - an alpha-beta hydrolase from Catharanthus roseus with a cleaviminium intermediate bound | | Descriptor: | 18-carboxymethoxy-cleaviminium, Catharanthine synthase, HEXAETHYLENE GLYCOL | | Authors: | Caputi, L, Franke, J, Bussey, K, Farrow, S.C, Curcino Vieira, I.J, Stevenson, C.E.M, Lawson, D.M, O'Connor, S.E. | | Deposit date: | 2019-05-22 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structural basis of cycloaddition in biosynthesis of iboga and aspidosperma alkaloids.
Nat.Chem.Biol., 16, 2020
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1M9I
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1MKR
 | | Crystal Structure of a Mutant Variant of Cytochrome c Peroxidase (Plate like crystals) | | Descriptor: | Cytochrome c Peroxidase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Bhaskar, B, Immoos, C.E, Shimizu, H, Farmer, P.J, Poulos, T.L. | | Deposit date: | 2002-08-29 | | Release date: | 2003-04-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A Novel Heme and Peroxide-Dependent Tryptophan-Tyrosine Cross-Link in a Mutant of Cytochrome c Peroxidase
J.Mol.Biol., 328, 2003
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4ZYW
 | | Human GAR transformylase in complex with GAR and N-({5-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid (AGF94) | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-({5-[3-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | | Authors: | Deis, S.M, Dann III, C.E. | | Deposit date: | 2015-05-22 | | Release date: | 2016-04-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural and Enzymatic Analysis of Tumor-Targeted Antifolates That Inhibit Glycinamide Ribonucleotide Formyltransferase.
Biochemistry, 55, 2016
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244D
 | | THE HIGH-RESOLUTION CRYSTAL STRUCTURE OF A PARALLEL-STRANDED GUANINE TETRAPLEX | | Descriptor: | CALCIUM ION, DNA (5'-D(*TP*GP*GP*GP*GP*T)-3'), SODIUM ION | | Authors: | Laughlan, G, Murchie, A.I.H, Norman, D.G, Moore, M.H, Moody, P.C.E, Lilley, D.M.J, Luisi, B. | | Deposit date: | 1995-10-19 | | Release date: | 1996-02-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | The high-resolution crystal structure of a parallel-stranded guanine tetraplex.
Science, 265, 1994
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1KOK
 | | Crystal Structure of Mesopone Cytochrome c Peroxidase (MpCcP) | | Descriptor: | Cytochrome c Peroxidase, FE(III)-(4-MESOPORPHYRINONE) | | Authors: | Bhaskar, B, Immoos, C.E, Cohen, M.S, Barrows, T.P, Farmer, P.J, Poulos, T.L. | | Deposit date: | 2001-12-20 | | Release date: | 2002-10-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mesopone cytochrome c peroxidase: functional model of heme oxygenated oxidases.
J.Inorg.Biochem., 91, 2002
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5BRU
 | | Catalytic Improvement of an Artificial Metalloenzyme by Computational Design | | Descriptor: | Carbonic anhydrase 2, SULFATE ION, ZINC ION, ... | | Authors: | Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. | | Deposit date: | 2015-06-01 | | Release date: | 2015-06-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design.
J.Am.Chem.Soc., 137, 2015
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6F9J
 | | Crystal structure of Barley Beta-Amylase complexed with 4-O-alpha-D-mannopyranosyl-(1-deoxynojirimycin) | | Descriptor: | 1-DEOXYNOJIRIMYCIN, Beta-amylase, CHLORIDE ION, ... | | Authors: | Moncayo, M.A, Rodrigues, L.L, Stevenson, C.E.M, Ruzanski, C, Rejzek, M, Lawson, D.M, Angulo, J, Field, R.A. | | Deposit date: | 2017-12-14 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Synthesis, biological and structural analysis of prospective glycosyl-iminosugar prodrugs: impact on germination
To be published
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4YAY
 | | XFEL structure of human Angiotensin Receptor | | Descriptor: | 5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one, Soluble cytochrome b562,Type-1 angiotensin II receptor | | Authors: | Zhang, H, Unal, H, Gati, C, Han, G.W, Zatsepin, N.A, James, D, Wang, D, Nelson, G, Weierstall, U, Messerschmidt, M, Williams, G.J, Boutet, S, Yefanov, O.M, White, T.A, Liu, W, Ishchenko, A, Tirupula, K.C, Desnoyer, R, Sawaya, M.C, Xu, Q, Coe, J, Cornrad, C.E, Fromme, P, Stevens, R.C, Katritch, V, Karnik, S.S, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2015-02-18 | | Release date: | 2015-04-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the Angiotensin receptor revealed by serial femtosecond crystallography.
Cell, 161, 2015
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6FA1
 | | Antibody derived (Abd-4) small molecule binding to KRAS. | | Descriptor: | 2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2017-12-15 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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6SO2
 | | Fragment N13460a in complex with MAP kinase p38-alpha | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-28 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 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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6SPL
 | | Fragment KCL615 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, CALCIUM ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-09-01 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 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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5A15
 | | Crystal structure of the BTB domain of human KCTD16 | | Descriptor: | BTB/POZ DOMAIN-CONTAINING PROTEIN KCTD16 | | Authors: | Pinkas, D.M, Sanvitale, C.E, Solcan, N, Goubin, S, Canning, P, Dixon Clarke, S.E, Talon, R, Wiggers, H.J, Fitzpatrick, F, Tallant, C, Kopec, J, Chalk, R, Doutch, J, Krojer, T, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2015-04-28 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases.
Biochem. J., 474, 2017
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5A6W
 | | Complex of rice blast (Magnaporthe oryzae) effector protein AVR-PikD with the HMA domain of Pikp1 from rice (Oryza sativa) | | Descriptor: | 1,2-ETHANEDIOL, AVR-PIK PROTEIN, RESISTANCE PROTEIN PIKP-1, ... | | Authors: | Maqbool, A, Saitoh, H, Franceschetti, M, Stevenson, C.E, Uemura, A, Kanzaki, H, Kamoun, S, Terauchi, R, Banfield, M.J. | | Deposit date: | 2015-07-01 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis of pathogen recognition by an integrated HMA domain in a plant NLR immune receptor.
Elife, 4, 2015
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5A76
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2AWC
 | | deoxy-DcrH-Hr | | Descriptor: | MU-OXO-DIIRON, hemerythrin-like domain protein DcrH | | Authors: | Isaza, C.E, Silaghi-Dumitrescu, R, Iyer, R.B, Kurtz, D.M, Chan, M.K. | | Deposit date: | 2005-08-31 | | Release date: | 2006-08-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis for O(2) Sensing by the Hemerythrin-like Domain of a Bacterial Chemotaxis Protein: Substrate Tunnel and Fluxional N Terminus
Biochemistry, 45, 2006
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5AOG
 | | Structure of Sorghum peroxidase | | Descriptor: | 1H-INDOL-3-YLACETIC ACID, CALCIUM ION, CATIONIC PEROXIDASE SPC4, ... | | Authors: | Kwon, H, Nnamchi, C.I, Parkin, G, Efimov, I, Agirre, J, Basran, J, Raven, E.L, Moody, P.C.E. | | Deposit date: | 2015-09-10 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Structural and Spectroscopic Characterisation of a Heme Peroxidase from Sorghum.
J.Biol.Inorg.Chem., 21, 2016
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1MPJ
 | | X-RAY CRYSTALLOGRAPHIC STUDIES ON HEXAMERIC INSULINS IN THE PRESENCE OF HELIX-STABILIZING AGENTS, THIOCYANATE, METHYLPARABEN AND PHENOL | | Descriptor: | CHLORIDE ION, PHENOL, PHENOL INSULIN, ... | | Authors: | Whittingham, J.L, Dodson, E.J, Moody, P.C.E, Dodson, G.G. | | Deposit date: | 1995-09-13 | | Release date: | 1996-01-29 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | X-ray crystallographic studies on hexameric insulins in the presence of helix-stabilizing agents, thiocyanate, methylparaben, and phenol.
Biochemistry, 34, 1995
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1MWY
 | | Solution structure of the N-terminal domain of ZntA in the apo-form | | Descriptor: | ZntA | | Authors: | Banci, L, Bertini, I, Ciofi-Baffoni, S, Finney, L.A, Outten, C.E, O'Halloran, T.V. | | Deposit date: | 2002-10-01 | | Release date: | 2002-11-06 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | A new zinc-protein coordination site in intracellular metal trafficking: solution structure of the apo and Zn(II) forms of ZntA (46-118)
J.Mol.Biol., 323, 2002
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2C63
 | | 14-3-3 Protein Eta (Human) Complexed to Peptide | | Descriptor: | 14-3-3 PROTEIN ETA, CONSENSUS PEPTIDE FOR 14-3-3 PROTEINS | | Authors: | Elkins, J.M, Yang, X, Smee, C.E.A, Johansson, C, Sundstrom, M, Edwards, A, Weigelt, J, Arrowsmith, C, Doyle, D.A. | | Deposit date: | 2005-11-07 | | Release date: | 2005-11-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Basis for Protein-Protein Interactions in the 14-3-3 Protein Family.
Proc.Natl.Acad.Sci.USA, 103, 2006
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1MWZ
 | | Solution structure of the N-terminal domain of ZntA in the Zn(II)-form | | Descriptor: | ZINC ION, ZntA | | Authors: | Banci, L, Bertini, I, Ciofi-Baffoni, S, Finney, L.A, Outten, C.E, O'Halloran, T.V. | | Deposit date: | 2002-10-01 | | Release date: | 2002-11-06 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | A new zinc-protein coordination site in intracellular metal trafficking: solution structure of the apo and Zn(II) forms of ZntA (46-118)
J.Mol.Biol., 323, 2002
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2BY4
 | | SR Ca(2+)-ATPase in the HnE2 state complexed with the thapsigargin derivative Boc-12ADT. | | Descriptor: | (3S,3AR,4S,6S,6AR,7S,8S,9BS)-6-(ACETYLOXY)-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-7-(OCTANOYLOXY)-2-OXO-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDROAZULENO[4,5-B]FURAN-4-YL 12-[(TERT-BUTOXYCARBONYL)AMINO]DODECANOATE, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Jensen, A.L, Moller, J.V, Soehoel, H, Denmeade, S.R, Isaacs, J.T, Olsen, C.E, Christensen, S.B, Nissen, P. | | Deposit date: | 2005-07-28 | | Release date: | 2006-04-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Natural Products as Starting Materials for Development of Second-Generation Serca Inhibitors Targeted Towards Prostate Cancer Cells
Bioorg.Med.Chem., 14, 2006
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