3Q9U
 
 | | In silico and in vitro co-evolution of a high affinity complementary protein-protein interface | | Descriptor: | COENZYME A, CoA binding protein, consensus ankyrin repeat | | Authors: | Karanicolas, J, Corn, J.E, Chen, I, Joachimiak, L.A, Dym, O, Chung, S, Albeck, S, Unger, T, Hu, W, Liu, G, Delbecq, S, Montelione, G.T, Spiegel, C, Liu, D, Baker, D, Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2011-01-10 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A de novo protein binding pair by computational design and directed evolution.
Mol.Cell, 42, 2011
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3Q9N
 | | In silico and in vitro co-evolution of a high affinity complementary protein-protein interface | | Descriptor: | CARBAMOYL SARCOSINE, COENZYME A, CoA binding protein, ... | | Authors: | Karanicolas, J, Corn, J.E, Chen, I, Joachimiak, L.A, Dym, O, Chung, S, Albeck, S, Unger, T, Hu, W, Liu, G, Delbecq, S, Montelione, G.T, Spiegel, C, Liu, D, Baker, D, Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2011-01-09 | | Release date: | 2011-04-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A de novo protein binding pair by computational design and directed evolution.
Mol.Cell, 42, 2011
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5IXE
 | | 1.75A RESOLUTION STRUCTURE OF 5-Fluoroindole BOUND BETA-GLYCOSIDASE (W33G) FROM SULFOLOBUS SOLFATARICUS | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-fluoro-1H-indole, Beta-galactosidase, ... | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Budiardjo, S.J, Karanicolas, J. | | Deposit date: | 2016-03-23 | | Release date: | 2016-07-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Full and Partial Agonism of a Designed Enzyme Switch.
ACS Synth Biol, 5, 2016
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8E7B
 | | Crystal structure of the p53 (Y107H) core domain monoclinic P form | | Descriptor: | Cellular tumor antigen p53, ZINC ION | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, S, Karanicolas, J. | | Deposit date: | 2022-08-23 | | Release date: | 2023-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | An African-Specific Variant of TP53 Reveals PADI4 as a Regulator of p53-Mediated Tumor Suppression.
Cancer Discov, 13, 2023
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8E7A
 | | Crystal structure of the p53 (Y107H) core domain orthorhombic P form | | Descriptor: | Cellular tumor antigen p53, ZINC ION | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, S, Karanicolas, J. | | Deposit date: | 2022-08-23 | | Release date: | 2023-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | An African-Specific Variant of TP53 Reveals PADI4 as a Regulator of p53-Mediated Tumor Suppression.
Cancer Discov, 13, 2023
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4LQU
 | | 1.60A resolution crystal structure of a superfolder green fluorescent protein (W57G) mutant | | Descriptor: | Green fluorescent protein | | Authors: | Lovell, S, Xia, Y, Vo, B, Battaile, K.P, Egan, C, Karanicolas, J. | | Deposit date: | 2013-07-19 | | Release date: | 2013-12-18 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The designability of protein switches by chemical rescue of structure: mechanisms of inactivation and reactivation.
J.Am.Chem.Soc., 135, 2013
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4LQT
 | | 1.10A resolution crystal structure of a superfolder green fluorescent protein (W57A) mutant | | Descriptor: | 1,2-ETHANEDIOL, Green fluorescent protein | | Authors: | Lovell, S, Xia, Y, Vo, B, Battaile, K.P, Egan, C, Karanicolas, J. | | Deposit date: | 2013-07-19 | | Release date: | 2013-12-18 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | The designability of protein switches by chemical rescue of structure: mechanisms of inactivation and reactivation.
J.Am.Chem.Soc., 135, 2013
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4EAN
 | | 1.75A resolution structure of indole bound beta-glycosidase (W33G) from sulfolobus solfataricus | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-galactosidase, CHLORIDE ION, ... | | Authors: | Lovell, S, Battaile, K.P, Deckert, K, Brunner, L.C, Budiardjo, S.J, Karanicolas, J. | | Deposit date: | 2012-03-22 | | Release date: | 2012-06-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Designing allosteric control into enzymes by chemical rescue of structure.
J.Am.Chem.Soc., 134, 2012
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4EAM
 | | 1.70A resolution structure of apo beta-glycosidase (W33G) from sulfolobus solfataricus | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-galactosidase, ... | | Authors: | Lovell, S, Battaile, K.P, Deckert, K, Brunner, L.C, Budiardjo, S.J, Karanicolas, J. | | Deposit date: | 2012-03-22 | | Release date: | 2012-06-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Designing allosteric control into enzymes by chemical rescue of structure.
J.Am.Chem.Soc., 134, 2012
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2NQQ
 | | MoeA R137Q | | Descriptor: | GLYCEROL, Molybdopterin biosynthesis protein moeA | | Authors: | Nicolas, J, Xiang, S, Schindelin, H, Rajagopalan, K.V. | | Deposit date: | 2006-10-31 | | Release date: | 2007-01-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Mutational Analysis of Escherichia coli MoeA: Two Functional Activities Map to the Active Site Cleft.
Biochemistry, 46, 2007
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2NRS
 | | MoeA S371W | | Descriptor: | Molybdopterin biosynthesis protein moeA | | Authors: | Nicolas, J, Xiang, S, Schindelin, H, Rajagopalan, K.V. | | Deposit date: | 2006-11-02 | | Release date: | 2007-01-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Mutational Analysis of Escherichia coli MoeA: Two Functional Activities Map to the Active Site Cleft.
Biochemistry, 46, 2007
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2NRP
 | | MoeA R350A | | Descriptor: | GLYCEROL, Molybdopterin biosynthesis protein moeA | | Authors: | Nicolas, J, Xiang, S, Schindelin, H, Rajagopalan, K.V. | | Deposit date: | 2006-11-02 | | Release date: | 2007-01-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Mutational Analysis of Escherichia coli MoeA: Two Functional Activities Map to the Active Site Cleft.
Biochemistry, 46, 2007
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2NRO
 | | MoeA K279Q | | Descriptor: | Molybdopterin biosynthesis protein moeA | | Authors: | Nicolas, J, Xiang, S, Schindelin, H, Rajagopalan, K.V. | | Deposit date: | 2006-11-02 | | Release date: | 2007-01-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mutational Analysis of Escherichia coli MoeA: Two Functional Activities Map to the Active Site Cleft.
Biochemistry, 46, 2007
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2NQK
 | | MoeA D59N mutant | | Descriptor: | Molybdopterin biosynthesis protein moeA | | Authors: | Nicolas, J, Xiang, S, Schindelin, H, Rajagopalan, K.V. | | Deposit date: | 2006-10-31 | | Release date: | 2007-01-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Mutational Analysis of Escherichia coli MoeA: Two Functional Activities Map to the Active Site Cleft.
Biochemistry, 46, 2007
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2NQS
 | | MoeA E188A | | Descriptor: | GLYCEROL, Molybdopterin biosynthesis protein moeA | | Authors: | Nicolas, J, Xiang, S, Schindelin, H, Rajagopalan, K.V. | | Deposit date: | 2006-10-31 | | Release date: | 2007-01-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mutational Analysis of Escherichia coli MoeA: Two Functional Activities Map to the Active Site Cleft.
Biochemistry, 46, 2007
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2NQU
 | | MoeA E188Q | | Descriptor: | GLYCEROL, Molybdopterin biosynthesis protein moeA | | Authors: | Nicolas, J, Xiang, S, Schindelin, H, Rajagopalan, K.V. | | Deposit date: | 2006-10-31 | | Release date: | 2007-01-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mutational Analysis of Escherichia coli MoeA: Two Functional Activities Map to the Active Site Cleft.
Biochemistry, 46, 2007
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2NQN
 | | MoeA T100W | | Descriptor: | GLYCEROL, Molybdopterin biosynthesis protein moeA | | Authors: | Nicolas, J, Xiang, S, Schindelin, H, Rajagopalan, K.V. | | Deposit date: | 2006-10-31 | | Release date: | 2007-01-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mutational Analysis of Escherichia coli MoeA: Two Functional Activities Map to the Active Site Cleft.
Biochemistry, 46, 2007
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2NQR
 | | MoeA D142N | | Descriptor: | GLYCEROL, Molybdopterin biosynthesis protein moeA | | Authors: | Nicolas, J, Xiang, S, Schindelin, H, Rajagopalan, K.V. | | Deposit date: | 2006-10-31 | | Release date: | 2007-01-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mutational Analysis of Escherichia coli MoeA: Two Functional Activities Map to the Active Site Cleft.
Biochemistry, 46, 2007
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3QA9
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4UYN
 | | SAR156497 an exquisitely selective inhibitor of Aurora kinases | | Descriptor: | AURORA KINASE A, ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | | Authors: | Carry, J.C, Clerc, F, Minoux, H, Schio, L, Mauger, J, Nair, A, Parmantier, E, Lemoigne, R, Delorme, C, Nicolas, J.P, Krick, A, Abecassis, P.Y, Crocq-Stuerga, V, Pouzieux, S, Delarbre, L, Maignan, S, Bertrand, T, Bjergarde, K, Ma, N, Lachaud, S, Guizani, H, Lebel, R, Doerflinger, G, Monget, S, Perron, S, Gasse, F, Angouillant-Boniface, O, Filoche-Romme, B, Murer, M, Gontier, S, Prevost, C, Monteiro, M.L, Combeau, C. | | Deposit date: | 2014-09-02 | | Release date: | 2014-11-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Sar156497, an Exquisitely Selective Inhibitor of Aurora Kinases.
J.Med.Chem., 58, 2015
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4BFR
 | | Discovery and Optimization of Pyrimidone Indoline Amide PI3Kbeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers | | Descriptor: | 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC S SUBUNIT BETA ISOFORM | | Authors: | Certal, V, Carry, J.C, Halley, F, Virone-Oddos, A, Thompson, F, Filoche-Romme, B, El-Ahmad, Y, Karlsson, A, Charrier, V, Delorme, C, Rak, A, Abecassis, P.Y, Amara, C, Vincent, L, Bonnevaux, H, Nicolas, J.P, Mathieu, M, Bertrand, T, Marquette, J.P, Michot, N, Benard, T, Perrin, M.A, Perron, S, Monget, S, Gruss-Leleu, F, Doerflinger, G, Guizani, H, Brollo, M, Delbarre, L, Bertin, L, Richepin, P, Loyau, V, Garcia-Echeverria, C, Lengauer, C, Schio, L. | | Deposit date: | 2013-03-22 | | Release date: | 2014-01-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Optimization of Pyrimidone Indoline Amide Pi3Kbeta Inhibitors for the Treatment of Phosphatase and Tensin Homologue (Pten)-Deficient Cancers.
J.Med.Chem., 57, 2014
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6W9E
 | | Crystal Structure of Human CDK9/cyclinT1 in complex with MC180295 | | Descriptor: | (4-amino-2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone, (4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone, Cyclin-T1, ... | | Authors: | Zhang, P, Wu, J. | | Deposit date: | 2020-03-22 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Comparative Modeling of CDK9 Inhibitors to Explore Selectivity and Structure-Activity Relationships
To Be Published
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3PPD
 | | GGVLVN segment from Human Prostatic Acid Phosphatase Residues 260-265, involved in Semen-Derived Enhancer of Viral Infection | | Descriptor: | ACETIC ACID, GGVLVN peptide, amyloid forming segment, ... | | Authors: | Zhao, A, Sawaya, M.R, Eisenberg, D. | | Deposit date: | 2010-11-24 | | Release date: | 2011-06-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-based design of non-natural amino-acid inhibitors of amyloid fibril formation.
Nature, 475, 2011
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6CWG
 | | Ricin catalytic subunit bound go A9 VHH antibody | | Descriptor: | CHLORIDE ION, Ricin, VHH antibody | | Authors: | Rudolph, M.J, Mantis, N. | | Deposit date: | 2018-03-30 | | Release date: | 2019-01-16 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Contribution of an unusual CDR2 element of a single domain antibody in ricin toxin binding affinity and neutralizing activity.
Protein Eng. Des. Sel., 31, 2018
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6CWK
 | | Anti-RTA VHH antibody | | Descriptor: | 1,2-ETHANEDIOL, Anti-Ricin antibody, CHLORIDE ION, ... | | Authors: | Rudolph, M.J, Mantis, N. | | Deposit date: | 2018-03-30 | | Release date: | 2019-01-16 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.256 Å) | | Cite: | Contribution of an unusual CDR2 element of a single domain antibody in ricin toxin binding affinity and neutralizing activity.
Protein Eng. Des. Sel., 31, 2018
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