1MTG
 
 | | NMR Structure of HO2-Co(III)bleomycin A(2) bound to d(GAGCTC)(2) | | Descriptor: | 5'-D(*GP*AP*GP*CP*TP*C)-3', BLEOMYCIN A2, COBALT (III) ION, ... | | Authors: | Zhao, C, Xia, C, Mao, Q, Forsterling, H, DeRose, E, Antholine, W.E, Subczynski, W.K, Petering, D.H. | | Deposit date: | 2002-09-20 | | Release date: | 2002-10-16 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structures of HO(2)-Co(III)bleomycin A(2) Bound to d(GAGCTC)(2) and d(GGAAGCTTCC)(2): Structure-Reactivity Relationships of Co and Fe Bleomycins
J.Inorg.Biochem., 91, 2002
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1N14
 | | Structure and Dynamics of Thioguanine-modified Duplex DNA in Comparison with Unmodified DNA; Structure of Unmodified Duplex DNA | | Descriptor: | 5'-D(*GP*CP*TP*AP*AP*GP*GP*AP*AP*AP*GP*CP*C)-3', 5'-D(*GP*GP*CP*TP*TP*TP*CP*CP*TP*TP*AP*GP*C)-3' | | Authors: | Somerville, L, Krynetski, E.Y, Krynetskaia, N.F, Beger, R.D, Zhang, W, Marhefka, C.A, Evans, W.E, Kriwacki, R.W. | | Deposit date: | 2002-10-16 | | Release date: | 2002-10-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure and dynamics of thioguanine-modified duplex DNA
J.Biol.Chem., 278, 2003
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5T25
 | | Kinetic, Spectral and Structural Characterization of the Slow Binding Inhibitor Acetopyruvate with Dihydrodipicolinate Synthase from Escherichia coli. | | Descriptor: | 4-hydroxy-tetrahydrodipicolinate synthase, LYSINE, SODIUM ION | | Authors: | Chooback, L, Thomas, L.M, Karsten, W.E, Fleming, C.D, Seabourn, P. | | Deposit date: | 2016-08-23 | | Release date: | 2017-03-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.991 Å) | | Cite: | Kinetic, Spectral and Structural Characterization of the Slow Binding Inhibitor Acetopyruvate with Dihydrodipicolinate Synthase from Escherichia coli.
To Be Published
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5T26
 | | Kinetic, Spectral and Structural Characterization of the Slow Binding Inhibitor Acetopyruvate with Dihydrodipicolinate Synthase from Escherichia coli. | | Descriptor: | 4-hydroxy-tetrahydrodipicolinate synthase, GLYCEROL, L(+)-TARTARIC ACID, ... | | Authors: | Chooback, L, Thomas, L.M, Karsten, W.E, Fleming, C.D, Seabourn, P. | | Deposit date: | 2016-08-23 | | Release date: | 2016-10-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Kinetic, Spectral and Structural Characterization of the Slow Binding Inhibitor Acetopyruvate with Dihydrodipicolinate Synthase from Escherichia coli.
To Be Published
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7HBI
 | | SCAPHARCA DIMERIC HEMOGLOBIN, MUTANT T72V, CO-LIGANDED FORM | | Descriptor: | CARBON MONOXIDE, HEMOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Royer Junior, W.E. | | Deposit date: | 1998-06-25 | | Release date: | 1998-11-11 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Mutational destabilization of the critical interface water cluster in Scapharca dimeric hemoglobin: structural basis for altered allosteric activity.
J.Mol.Biol., 284, 1998
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1HBI
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2QNN
 | | HIV-1 protease in complex with a multiple decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-07-19 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
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2R4Y
 | | Ligand Migration and Binding in The Dimeric Hemoglobin of Scapharca Inaequivalvis: H69V/I114M unliganded | | Descriptor: | Globin-1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Knapp, J.E, Royer Jr, W.E, Nienhaus, K, Palladino, P, Nienhaus, G.U. | | Deposit date: | 2007-09-02 | | Release date: | 2007-11-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ligand Migration and Binding in the Dimeric Hemoglobin of Scapharca inaequivalvis
Biochemistry, 46, 2007
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2VER
 | | Structural model for the complex between the Dr adhesins and carcinoembryonic antigen (CEA) | | Descriptor: | AFIMBRIAL ADHESIN AFA-III, ARCINOEMBRYONIC ANTIGEN-RELATED CELL ADHESION MOLECULE 5, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | | Authors: | Korotkova, N, Yang, Y, Le Trong, I, Cota, E, Demeler, B, Marchant, J, Thomas, W.E, Stenkamp, R.E, Moseley, S.L, Matthews, S. | | Deposit date: | 2007-10-26 | | Release date: | 2008-01-08 | | Last modified: | 2011-07-13 | | Method: | SOLUTION NMR | | Cite: | Binding of Dr Adhesins of Escherichia Coli to Carcinoembryonic Antigen Triggers Receptor Dissociation.
Mol.Microbiol., 67, 2008
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2SNM
 | | IN A STAPHYLOCOCCAL NUCLEASE MUTANT THE SIDE-CHAIN of A LYSINE REPLACING VALINE 66 IS FULLY BURIED IN THE HYDROPHOBIC CORE | | Descriptor: | CALCIUM ION, STAPHYLOCOCCAL NUCLEASE, THYMIDINE-3',5'-DIPHOSPHATE | | Authors: | Stites, W.E, Gittis, A.G, Lattman, E.E, Shortle, D. | | Deposit date: | 1991-04-03 | | Release date: | 1993-01-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | In a staphylococcal nuclease mutant the side-chain of a lysine replacing valine 66 is fully buried in the hydrophobic core.
J.Mol.Biol., 221, 1991
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3SDH
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1X9F
 | | Hemoglobin Dodecamer from Lumbricus Erythrocruorin | | Descriptor: | CARBON MONOXIDE, Globin II, extracellular, ... | | Authors: | Strand, K, Knapp, J.E, Bhyravbhatla, B, Royer Jr, W.E. | | Deposit date: | 2004-08-20 | | Release date: | 2004-11-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of the hemoglobin dodecamer from lumbricus erythrocruorin: allosteric core of giant annelid respiratory complexes
J.Mol.Biol., 344, 2004
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3O8Y
 | | Stable-5-Lipoxygenase | | Descriptor: | Arachidonate 5-lipoxygenase, FE (II) ION | | Authors: | Newcomer, M.E, Gilbert, N.C, Bartlett, S.G, Waight, M.T, Neau, D.B, Boeglin, W.E, Brash, A.R. | | Deposit date: | 2010-08-03 | | Release date: | 2011-01-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.389 Å) | | Cite: | The structure of human 5-lipoxygenase.
Science, 331, 2011
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4QB4
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5EZR
 | | Crystal Structure of PVX_084705 bound to compound | | Descriptor: | CHLORIDE ION, N-[5-(3-{2-[(cyclopropylmethyl)amino]pyrimidin-4-yl}-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl)-2-fluorophenyl]methanesulfonamide, cGMP-dependent protein kinase, ... | | Authors: | El Bakkouri, M, Amani, M, Walker, J.R, Osborne, S, Large, J.M, Birchall, K, Bouloc, N, Smiljanic-Hurley, E, Wheldon, M, Harding, D.J, Merritt, A.T, Ansell, K.H, Coombs, P.J, Kettleborough, C.A, Stewart, B.L, Bowyer, P.W, Gutteridge, W.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Baker, D.A, Hui, R, Loppnau, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-26 | | Release date: | 2017-05-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of PVX_084705 bound to compound
To Be Published
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2AUR
 | | F97V (no ligand bound) | | Descriptor: | Globin I, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Knapp, J.E, Bonham, M.A, Gibson, Q.H, Nichols, J.C, Royer Jr, W.E. | | Deposit date: | 2005-08-28 | | Release date: | 2006-03-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Residue F4 plays a key role in modulating oxygen affinity and cooperativity in Scapharca dimeric hemoglobin
Biochemistry, 44, 2005
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6V8A
 | | Human CtBP1 (28-375) in complex with AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, C-terminal-binding protein 1, CALCIUM ION, ... | | Authors: | Royer, W.E. | | Deposit date: | 2019-12-10 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | NAD(H) phosphates mediate tetramer assembly of human C-terminal binding protein (CtBP).
J.Biol.Chem., 296, 2021
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6V89
 | | Human CtBP1 (28-375) in complex with AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, C-terminal-binding protein 1, CALCIUM ION, ... | | Authors: | Royer, W.E. | | Deposit date: | 2019-12-10 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | NAD(H) phosphates mediate tetramer assembly of human C-terminal binding protein (CtBP).
J.Biol.Chem., 296, 2021
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4HRR
 | | Scapharca tetrameric hemoglobin, CO-state | | Descriptor: | CARBON MONOXIDE, Globin-2 A chain, Hemoglobin B chain, ... | | Authors: | Royer, W.E. | | Deposit date: | 2012-10-28 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Tertiary and Quaternary Allostery in Tetrameric Hemoglobin from Scapharca inaequivalvis.
Biochemistry, 52, 2013
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4ZFB
 | | Cytochrome P450 pentamutant from BM3 bound to Palmitic Acid | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional P-450/NADPH-P450 reductase, NICKEL (II) ION, ... | | Authors: | Rogers, W.E, Othman, T, Heidary, D.K, Huxford, T. | | Deposit date: | 2015-04-21 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Effect of Mutation and Substrate Binding on the Stability of Cytochrome P450BM3 Variants.
Biochemistry, 55, 2016
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4ZFA
 | | Cytochrome P450 wild type from BM3 with bound PEG | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional P-450/NADPH-P450 reductase, NICKEL (II) ION, ... | | Authors: | Rogers, W.E, Othman, T, Heidary, D.K, Huxford, T. | | Deposit date: | 2015-04-21 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.765 Å) | | Cite: | Effect of Mutation and Substrate Binding on the Stability of Cytochrome P450BM3 Variants.
Biochemistry, 55, 2016
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4ZF6
 | | Cytochrome P450 pentamutant from BM3 with bound PEG | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional P-450/NADPH-P450 reductase, NICKEL (II) ION, ... | | Authors: | Rogers, W.E, Othman, T, Heidary, D.K, Huxford, T. | | Deposit date: | 2015-04-21 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.773 Å) | | Cite: | Effect of Mutation and Substrate Binding on the Stability of Cytochrome P450BM3 Variants.
Biochemistry, 55, 2016
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6OKF
 | | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabB, and C16-crypto Acyl Carrier Protein, AcpP | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 1, Acyl carrier protein, N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | | Authors: | Mindrebo, J.T, Kim, W.E, Bartholow, T.G, Chen, A, Davis, T.D, La Clair, J, Burkart, M.D, Noel, J.P. | | Deposit date: | 2019-04-12 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Gating mechanism of elongating beta-ketoacyl-ACP synthases.
Nat Commun, 11, 2020
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6OLT
 | | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C12-crypto Acyl Carrier Protein, AcpP | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, Acyl carrier protein, N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | | Authors: | Mindrebo, J.T, Kim, W.E, Bartholow, T.G, Chen, A, Davis, T.D, La Clair, J, Burkart, M.D, Noel, J.P. | | Deposit date: | 2019-04-17 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Gating mechanism of elongating beta-ketoacyl-ACP synthases.
Nat Commun, 11, 2020
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4YDF
 | | Crystal structure of compound 9 in complex with HTLV-1 Protease | | Descriptor: | HTLV-1 Protease, N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide, SULFATE ION | | Authors: | Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E. | | Deposit date: | 2015-02-22 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.804 Å) | | Cite: | Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
J.Med.Chem., 58, 2015
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