1YCY
 
 | | Conserved hypothetical protein Pfu-1806301-001 from Pyrococcus furiosus | | Descriptor: | Conserved hypothetical protein | | Authors: | Huang, L, Liu, Z.-J, Lee, D, Tempel, W, Chang, J, Zhao, M, Habel, J, Xu, H, Chen, L, Nguyen, D, Chang, S.-H, Horanyi, P, Florence, Q, Zhou, W, Lin, D, Zhang, H, Praissman, J, Jenney Jr, F.E, Adams, M.W.W, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-12-23 | | Release date: | 2005-02-22 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Conserved hypothetical protein Pfu-1806301-001 from Pyrococcus furiosus
To be published
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6TNB
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | | Descriptor: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK | | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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6TNC
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 | | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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6TN9
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | | Descriptor: | Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone | | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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6TND
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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1A3D
 | | PHOSPHOLIPASE A2 (PLA2) FROM NAJA NAJA VENOM | | Descriptor: | PHOSPHOLIPASE A2, SODIUM ION | | Authors: | Segelke, B.W, Nguyen, D, Chee, R, Xuong, H.N, Dennis, E.A. | | Deposit date: | 1998-01-20 | | Release date: | 1998-04-29 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of two novel crystal forms of Naja naja naja phospholipase A2 lacking Ca2+ reveal trimeric packing.
J.Mol.Biol., 279, 1998
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1A3F
 | | PHOSPHOLIPASE A2 (PLA2) FROM NAJA NAJA VENOM | | Descriptor: | PHOSPHOLIPASE A2 | | Authors: | Segelke, B.W, Nguyen, D, Chee, R, Xuong, H.N, Dennis, E.A. | | Deposit date: | 1998-01-21 | | Release date: | 1998-04-29 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structures of two novel crystal forms of Naja naja naja phospholipase A2 lacking Ca2+ reveal trimeric packing.
J.Mol.Biol., 279, 1998
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1XX7
 | | Conserved hypothetical protein from Pyrococcus furiosus Pfu-403030-001 | | Descriptor: | NICKEL (II) ION, UNKNOWN ATOM OR ION, oxetanocin-like protein | | Authors: | Chen, L, Tempel, W, Habel, J, Zhou, W, Nguyen, D, Chang, S.-H, Lee, D, Kelley, L.-L.C, Dillard, B.D, Liu, Z.-J, Bridger, S, Eneh, J.C, Hopkins, R.C, Jenney Jr, F.E, Lee, H.-S, Li, T, Poole II, F.L, Shah, C, Sugar, F.J, Adams, M.W.W, Arendall III, W.B, Richardson, J.S, Richardson, D.C, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-11-04 | | Release date: | 2004-12-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.261 Å) | | Cite: | Conserved hypothetical protein from Pyrococcus furiosus Pfu-403030-001
To be published
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1Y80
 | | Structure of a corrinoid (factor IIIm)-binding protein from Moorella thermoacetica | | Descriptor: | CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE, Predicted cobalamin binding protein, UNKNOWN ATOM OR ION | | Authors: | Liu, Z.-J, Fu, Z.-Q, Tempel, W, Das, A, Habel, J, Zhou, W, Chang, J, Chen, L, Lee, D, Nguyen, D, Chang, S.-H, Ljungdahl, L, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-12-10 | | Release date: | 2005-01-25 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of a corrinoid (factor IIIm)-binding protein from Moorella thermoacetica
To be published
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1ZTD
 | | Hypothetical Protein Pfu-631545-001 From Pyrococcus furiosus | | Descriptor: | Hypothetical Protein Pfu-631545-001 | | Authors: | Fu, Z.-Q, Horanyi, P, Florence, Q, Liu, Z.-J, Chen, L, Lee, D, Habel, J, Xu, H, Nguyen, D, Chang, S.-H, Zhou, W, Zhang, H, Jenney Jr, F.E, Sha, B, Adams, M.W.W, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2005-05-26 | | Release date: | 2005-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Hypothetical Protein Pfu-631545-001 From Pyrococcus furiosus
To be Published
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2PX7
 | | Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase from Thermus thermophilus HB8 | | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase | | Authors: | Chen, L, Tsukuda, M, Ebihara, A, Shinkai, A, Kuramitsu, S, Yokoyama, S, Chen, L.-Q, Liu, Z.-J, Lee, D, Chang, S.-H, Nguyen, D, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG), RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-05-14 | | Release date: | 2007-06-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase from Thermus thermophilus HB8.
To be Published
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6TAM
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1MGY
 | | Structure of the D85S mutant of bacteriorhodopsin with bromide bound | | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, BROMIDE ION, Bacteriorhodopsin, ... | | Authors: | Facciotti, M.T, Cheung, V.S, Nguyen, D, Rouhani, S, Glaeser, R.M. | | Deposit date: | 2002-08-16 | | Release date: | 2003-07-07 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of the Bromide-Bound D85S Mutant of Bacteriorhodopsin:
Principles of Ion Pumping
Biophys.J., 85, 2003
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2JBO
 | | Protein kinase MK2 in complex with an inhibitor (crystal form-1, soaking) | | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP KINASE-ACTIVATED PROTEIN KINASE 2, PHOSPHATE ION | | Authors: | Hillig, R.C, Eberspaecher, U, Monteclaro, F, Huber, M, Nguyen, D, Mengel, A, Muller-Tiemann, B, Egner, U. | | Deposit date: | 2006-12-09 | | Release date: | 2007-03-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Basis for a High Affinity Inhibitor Bound to Protein Kinase Mk2.
J.Mol.Biol., 369, 2007
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2JBP
 | | Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization) | | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP KINASE-ACTIVATED PROTEIN KINASE 2 | | Authors: | Hillig, R.C, Eberspaecher, U, Monteclaro, F, Huber, M, Nguyen, D, Mengel, A, Muller-Tiemann, B, Egner, U. | | Deposit date: | 2006-12-09 | | Release date: | 2007-03-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | Structural basis for a high affinity inhibitor bound to protein kinase MK2.
J. Mol. Biol., 369, 2007
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2XIY
 | | Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen | | Descriptor: | 2-HYDROXYMETHYL-BENZOIMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | | Deposit date: | 2010-07-01 | | Release date: | 2011-02-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
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2XJ1
 | | Protein kinase Pim-1 in complex with small molecule inibitor | | Descriptor: | (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | | Deposit date: | 2010-07-01 | | Release date: | 2011-02-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
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2XIX
 | | Protein kinase Pim-1 in complex with fragment-1 from crystallographic fragment screen | | Descriptor: | 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | | Deposit date: | 2010-07-01 | | Release date: | 2011-02-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
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6SBU
 | | X-ray Structure of Human LDHA with an Allosteric Inhibitor (Compound 3) | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid, L-lactate dehydrogenase A chain | | Authors: | Friberg, A, Puetter, V, Nguyen, D, Rehwinkel, H. | | Deposit date: | 2019-07-22 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Structural Evidence for Isoform-Selective Allosteric Inhibition of Lactate Dehydrogenase A.
Acs Omega, 5, 2020
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6SBV
 | | X-ray Structure of Human LDH-A with an Allosteric Inhibitor (Compound 7) | | Descriptor: | L-lactate dehydrogenase A chain, ~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide | | Authors: | Friberg, A, Puetter, V, Nguyen, D, Rehwinkel, H. | | Deposit date: | 2019-07-22 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Evidence for Isoform-Selective Allosteric Inhibition of Lactate Dehydrogenase A.
Acs Omega, 5, 2020
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2ETI
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4JBR
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1XHO
 | | Chorismate mutase from Clostridium thermocellum Cth-682 | | Descriptor: | Chorismate mutase, UNKNOWN ATOM OR ION | | Authors: | Xu, H, Chen, L, Lee, D, Habel, J.E, Nguyen, J, Chang, S.-H, Kataeva, I, Chang, J, Zhao, M, Yang, H, Horanyi, P, Florence, Q, Tempel, W, Zhou, W, Lin, D, Zhang, H, Praissman, J, Arendall III, W.B, Richardson, J.S, Richardson, D.C, Ljungdahl, L, Liu, Z.-J, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-09-20 | | Release date: | 2004-11-23 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Away from the edge II: in-house Se-SAS phasing with chromium radiation.
Acta Crystallogr.,Sect.D, 61, 2005
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8GD5
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with DL-I-102 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 LM/HS clade A/E CRF01 gp120 core, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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8GD0
 | | Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with TFH-I-070-A6 | | Descriptor: | (3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-03 | | Release date: | 2023-06-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
Viruses, 15, 2023
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