4U6S
 
 | | CtBP1 in complex with substrate phenylpyruvate | | Descriptor: | 3-PHENYLPYRUVIC ACID, C-terminal-binding protein 1, CALCIUM ION, ... | | Authors: | Hilbert, B.J, Morris, B.L, Ellis, K.C, Paulsen, J.L, Schiffer, C.A, Grossman, S.R, Royer Jr, W.E. | | Deposit date: | 2014-07-29 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Design of a High Affinity Inhibitor to Human CtBP.
Acs Chem.Biol., 10, 2015
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4U6Q
 | | CtBP1 bound to inhibitor 2-(hydroxyimino)-3-phenylpropanoic acid | | Descriptor: | (2E)-2-(hydroxyimino)-3-phenylpropanoic acid, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, C-terminal-binding protein 1, ... | | Authors: | Hilbert, B.J, Morris, B.L, Ellis, K.C, Paulsen, J.L, Schiffer, C.A, Grossman, S.R, Royer Jr, W.E. | | Deposit date: | 2014-07-29 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Guided Design of a High Affinity Inhibitor to Human CtBP.
Acs Chem.Biol., 10, 2015
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5W87
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7Z6U
 | | Pim1 in complex with (E)-4-((6-amino-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | | Descriptor: | 4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Isoform 1 of Serine/threonine-protein kinase pim-1, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2022-03-14 | | Release date: | 2023-02-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
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8AFR
 | | Pim1 in complex with 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid and Pimtide | | Descriptor: | 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid, Pimtide, Serine/threonine-protein kinase pim-1 | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2022-07-18 | | Release date: | 2023-02-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
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2JV7
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5KEG
 | | Crystal structure of APOBEC3A in complex with a single-stranded DNA | | Descriptor: | CALCIUM ION, CHLORIDE ION, DNA (5'-D(*TP*TP*CP*TP*T)-3'), ... | | Authors: | Kouno, T, Hilbert, B.J, Silvas, T, Royer, W.E, Matsuo, H, Schiffer, C.A. | | Deposit date: | 2016-06-09 | | Release date: | 2017-05-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of APOBEC3A bound to single-stranded DNA reveals structural basis for cytidine deamination and specificity.
Nat Commun, 8, 2017
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5JRM
 | | Crystal Structure of a Xylanase at 1.56 Angstroem resolution | | Descriptor: | Endo-1,4-beta-xylanase, GLYCEROL, SULFATE ION | | Authors: | Gomez, S, Payne, A.M, Savko, M, Fox, G.C, Shepard, W.E, Fernandez, F.J, Vega, M.C. | | Deposit date: | 2016-05-06 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structural and functional characterization of a highly stable endo-beta-1,4-xylanase from Fusarium oxysporum and its development as an efficient immobilized biocatalyst.
Biotechnol Biofuels, 9, 2016
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1HBI
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1JWN
 | | Crystal Structure of Scapharca inaequivalvis HbI, I114F Mutant Ligated to Carbon Monoxide. | | Descriptor: | CARBON MONOXIDE, Globin I - Ark Shell, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Knapp, J.E, Gibson, Q.H, Cushing, L, Royer Jr, W.E. | | Deposit date: | 2001-09-04 | | Release date: | 2001-12-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Restricting the ligand-linked heme movement in Scapharca dimeric hemoglobin reveals tight coupling between distal and proximal contributions to cooperativity.
Biochemistry, 40, 2001
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2AV3
 | | F97L- no ligand | | 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: | 2005-08-29 | | Release date: | 2006-03-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 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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2AV0
 | | F97L with CO bound | | Descriptor: | CARBON MONOXIDE, 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: | 2005-08-29 | | Release date: | 2006-03-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.5 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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1JZM
 | | Crystal Structure of Scapharca inaequivalvis HbI, I114M Mutant in the Absence of ligand. | | Descriptor: | GLOBIN I - ARK SHELL, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Knapp, J.E, Gibson, Q.H, Cushing, L, Royer Jr, W.E. | | Deposit date: | 2001-09-16 | | Release date: | 2001-12-19 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Restricting the Ligand-Linked Heme Movement in Scapharca Dimeric Hemoglobin Reveals Tight Coupling between Distal and Proximal
Contributions to Cooperativity.
Biochemistry, 40, 2001
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1JZK
 | | Crystal Structure of Scapharca inaequivalvis HbI, I114F mutant (deoxy) | | Descriptor: | GLOBIN I - ARK SHELL, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Knapp, J.E, Gibson, Q.H, Cushing, L, Royer Jr, W.E. | | Deposit date: | 2001-09-16 | | Release date: | 2001-12-19 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Restricting the Ligand-Linked Heme Movement in Scapharca Dimeric Hemoglobin Reveals Tight Coupling between Distal and Proximal
Contributions to Cooperativity.
Biochemistry, 40, 2001
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1BD2
 | | COMPLEX BETWEEN HUMAN T-CELL RECEPTOR B7, VIRAL PEPTIDE (TAX) AND MHC CLASS I MOLECULE HLA-A 0201 | | Descriptor: | BETA-2 MICROGLOBULIN, HLA-A 0201, T CELL RECEPTOR ALPHA, ... | | Authors: | Ding, Y.-H, Smith, K.J, Garboczi, D.N, Utz, U, Biddison, W.E, Wiley, D.C. | | Deposit date: | 1998-05-12 | | Release date: | 1998-08-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Two human T cell receptors bind in a similar diagonal mode to the HLA-A2/Tax peptide complex using different TCR amino acids.
Immunity, 8, 1998
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1AO7
 | | COMPLEX BETWEEN HUMAN T-CELL RECEPTOR, VIRAL PEPTIDE (TAX), AND HLA-A 0201 | | Descriptor: | BETA-2 MICROGLOBULIN, ETHYL MERCURY ION, HLA-A 0201, ... | | Authors: | Garboczi, D.N, Ghosh, P, Utz, U, Fan, Q.R, Biddison, W.E, Wiley, D.C. | | Deposit date: | 1997-07-21 | | Release date: | 1997-09-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of the complex between human T-cell receptor, viral peptide and HLA-A2.
Nature, 384, 1996
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1JZL
 | | Crystal structure of Sapharca inaequivalvis HbI, I114M mutant ligated to carbon monoxide. | | Descriptor: | CARBON MONOXIDE, GLOBIN I - ARK SHELL, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Knapp, J.E, Gibson, Q.H, Cushing, L, Royer Jr, W.E. | | Deposit date: | 2001-09-16 | | Release date: | 2001-12-19 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Restricting the Ligand-Linked Heme Movement in Scapharca Dimeric Hemoglobin Reveals Tight Coupling between Distal and Proximal
Contributions to Cooperativity.
Biochemistry, 40, 2001
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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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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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4ZF8
 | | Cytochrome P450 pentamutant from BM3 with bound Metyrapone | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, METYRAPONE, 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 (2.766 Å) | | Cite: | Effect of Mutation and Substrate Binding on the Stability of Cytochrome P450BM3 Variants.
Biochemistry, 55, 2016
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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: | 2024-11-27 | | 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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4YDG
 | | Crystal structure of compound 10 in complex with HTLV-1 Protease | | Descriptor: | HTLV-1 protease, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), 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 (3.25 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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