1RTM
 
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1J08
 | | Crystal structure of glutaredoxin-like protein from Pyrococcus horikoshii | | Descriptor: | glutaredoxin-like protein | | Authors: | Tanaka, Y, Tanabe, E, Tsumoto, K, Kumagai, I, Yao, M, Tanaka, I. | | Deposit date: | 2002-11-11 | | Release date: | 2003-05-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Protein disulfide isomerase from hyperthermophile as an additives of refolding of an immunoglobulin-folded protein
To be Published
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2BXU
 | | Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker | | Descriptor: | 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL, ALPHA THROMBIN, HIRUDIN | | Authors: | Bulat, S, Bosio, S, Grabowski, E, Papadopoulos, M.A, Cerezo-Galvez, S, Rosenbaum, C, Matassa, V.G, Ott, I, Metz, G, Schamberger, J, Sekul, R, Feurer, A. | | Deposit date: | 2005-07-27 | | Release date: | 2006-10-26 | | Last modified: | 2016-12-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker
Lett.Drug Des.Discovery, 3, 2006
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4K3D
 | | Crystal structure of bovine antibody BLV1H12 with ultralong CDR H3 | | Descriptor: | BOVINE ANTIBODY WITH ULTRALONG CDR H3, HEAVY CHAIN, LIGHT CHAIN, ... | | Authors: | Ekiert, D.C, Wang, F, Wilson, I.A. | | Deposit date: | 2013-04-10 | | Release date: | 2013-06-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Reshaping antibody diversity.
Cell(Cambridge,Mass.), 153, 2013
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2OX8
 | | Human Scavenger Receptor C-type Lectin carbohydrate-recognition domain. | | Descriptor: | CALCIUM ION, CHLORIDE ION, Scavenger receptor with C-type lectin type I, ... | | Authors: | Weis, W.I, Feinberg, H, Drickamer, K, Taylor, M.E. | | Deposit date: | 2007-02-20 | | Release date: | 2007-04-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Scavenger receptor C-type lectin binds to the leukocyte cell surface glycan Lewis(x) by a novel mechanism.
J.Biol.Chem., 282, 2007
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1IMI
 | | SOLUTION STRUCTURE OF ALPHA-CONOTOXIN IM1 | | Descriptor: | PROTEIN (ALPHA-CONOTOXIN IMI) | | Authors: | Maslennikov, I.V, Shenkarev, Z.O, Zhmak, M.N, Tsetlin, V.I, Ivanov, V.T, Arseniev, A.S. | | Deposit date: | 1998-11-27 | | Release date: | 1999-04-23 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | NMR spatial structure of alpha-conotoxin ImI reveals a common scaffold in snail and snake toxins recognizing neuronal nicotinic acetylcholine receptors.
FEBS Lett., 444, 1999
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2BVX
 | | Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker | | Descriptor: | ALPHA THROMBIN, HIRUDIN VARIANT-2, N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE | | Authors: | Bulat, S, Bosio, S, Grabowski, E, Papadopoulos, M.A, Cerezo-Galvez, S, Rosenbaum, C, Matassa, V.G, Ott, I, Metz, G, Schamberger, J, Sekul, R, Feurer, A. | | Deposit date: | 2005-07-04 | | Release date: | 2006-10-25 | | Last modified: | 2016-12-21 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker
Lett.Drug Des.Discovery, 3, 2006
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2RM5
 | | Glutathione peroxidase-type tryparedoxin peroxidase, oxidized form | | Descriptor: | Glutathione peroxidase-like protein | | Authors: | Melchers, J, Feher, K, Diechtierow, M, Krauth-Siegel, L, Tews, I, Muhle-Goll, C. | | Deposit date: | 2007-10-03 | | Release date: | 2008-07-29 | | Last modified: | 2021-11-10 | | Method: | SOLUTION NMR | | Cite: | Structural basis for a distinct catalytic mechanism in Trypanosoma brucei tryparedoxin peroxidase
J.Biol.Chem., 283, 2008
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2KA3
 | | Structure of EMILIN-1 C1Q-like domain | | Descriptor: | EMILIN-1 | | Authors: | Verdone, G, Corazza, A, Colebrooke, S.A, Cicero, D.O, Eliseo, T, Boyd, J, Doliana, R, Fogolari, F, Viglino, P, Colombatti, A, Campbell, I.D, Esposito, G. | | Deposit date: | 2008-10-30 | | Release date: | 2008-11-25 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | NMR-based homology model for the solution structure of the C-terminal globular domain of EMILIN1
J.Biomol.Nmr, 43, 2009
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2M30
 | | Solution NMR refinement of a metal ion bound protein using quantum mechanical/molecular mechanical and molecular dynamics methods | | Descriptor: | Repressor protein, ZINC ION | | Authors: | Chakravorty, D.K, Wang, B.I, Lee, C.I, Guerra, A.J, Giedroc, D.P, Merz Jr, K.M, Arunkumar, A.I, Pennella, M, Kong, X. | | Deposit date: | 2013-01-04 | | Release date: | 2013-05-08 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methods.
J.Biomol.Nmr, 56, 2013
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5AA2
 | | Crystal structure of MltF from Pseudomonas aeruginosa in complex with NAM-pentapeptide. | | Descriptor: | CHLORIDE ION, MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F, N-ACETYLGLUCOSAMINE-1,6-ANHYDRO-N-ACETYLMURAMIC ACID L-ALA-D-GLU-M-DAP-D-ALA-D-ALA | | Authors: | Dominguez-Gil, T, Acebron, I, Hermoso, J.A. | | Deposit date: | 2015-07-23 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Activation by Allostery in Cell-Wall Remodeling by a Modular Membrane-Bound Lytic Transglycosylase from Pseudomonas aeruginosa.
Structure, 24, 2016
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9C56
 | | Crystal structure of human PTPN2 in complex with allosteric inhibitor | | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, Tyrosine-protein phosphatase non-receptor type 2 | | Authors: | Bester, S.M, Linwood, R, Wu, W.-I, Mou, T.-C. | | Deposit date: | 2024-06-05 | | Release date: | 2024-09-04 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Enhancing the apo protein tyrosine phosphatase non-receptor type 2 crystal soaking strategy through inhibitor-accessible binding sites.
Acta Crystallogr.,Sect.F, 80, 2024
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5AA1
 | | Crystal structure of MltF from Pseudomonas aeruginosa in complex with NAG-anhNAM-pentapeptide | | Descriptor: | CHLORIDE ION, MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F, N-ACETYLGLUCOSAMINE-1,6-ANHYDRO-N-ACETYLMURAMIC ACID L-ALA-D-GLU-M-DAP-D-ALA-D-ALA | | Authors: | Dominguez-Gil, T, Acebron, I, Hermoso, J.A. | | Deposit date: | 2015-07-23 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Activation by Allostery in Cell-Wall Remodeling by a Modular Membrane-Bound Lytic Transglycosylase from Pseudomonas aeruginosa.
Structure, 24, 2016
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7BQ0
 | | X-ray structure of human PPARalpha ligand binding domain-fenofibric acid-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.771 Å) | | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
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4C35
 | | PKA-S6K1 Chimera with compound 1 (NU1085) bound | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | | Deposit date: | 2013-08-21 | | Release date: | 2013-10-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
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5IKP
 | | Crystal structure of human brain glycogen phosphorylase bound to AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, Glycogen phosphorylase, brain form, ... | | Authors: | Mathieu, C, Li de la Sierra-Gallay, I, Xu, X, Haouz, A, Rodrigues-Lima, F. | | Deposit date: | 2016-03-03 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Insights into Brain Glycogen Metabolism: THE STRUCTURE OF HUMAN BRAIN GLYCOGEN PHOSPHORYLASE.
J.Biol.Chem., 291, 2016
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8W5B
 | | Crystal Structure of the shaft pilin LrpA from Ligilactobacillus ruminis | | Descriptor: | IODIDE ION, LPXTG-motif cell wall anchor domain protein | | Authors: | Prajapati, A, Palva, A, von Ossowski, I, Krishnan, V. | | Deposit date: | 2023-08-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | The crystal structure of the N-terminal domain of the backbone pilin LrpA reveals a new closure-and-twist motion for assembling dynamic pili in Ligilactobacillus ruminis.
Acta Crystallogr D Struct Biol, 80, 2024
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9BLG
 | | Crystal structure of non-receptor protein tyrosine phosphatase SHP2 in complex with PF-07284892 | | Descriptor: | (1S)-1'-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]-1,2,4-triazin-3-yl}-1,3-dihydrospiro[indene-2,4'-piperidin]-1-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Bester, S.M, Wu, W.-I, Mou, T.-C. | | Deposit date: | 2024-04-30 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | SHP2 Inhibition Sensitizes Diverse Oncogene-Addicted Solid Tumors to Re-treatment with Targeted Therapy.
Cancer Discov, 13, 2023
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1XDA
 | | STRUCTURE OF INSULIN | | Descriptor: | CHLORIDE ION, FATTY ACID ACYLATED INSULIN, MYRISTIC ACID, ... | | Authors: | Whittingham, J.L, Havelund, S, Jonassen, I. | | Deposit date: | 1996-12-18 | | Release date: | 1997-07-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of a prolonged-acting insulin with albumin-binding properties.
Biochemistry, 36, 1997
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7BQ1
 | | X-ray structure of human PPARalpha ligand binding domain-intrinsic fatty acid (E. coli origin)-SRC1 coactivator peptide co-crystals obtained by co-crystallization | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, GLYCEROL, PALMITIC ACID, ... | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.521 Å) | | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
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8VQQ
 | | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule 6S | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, Hemagglutinin HA2 chain, ... | | Authors: | Lin, T.H, Zhu, Y, Wilson, I.A. | | Deposit date: | 2024-01-19 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8VQM
 | | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule 6R prime | | Descriptor: | (S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lin, T.H, Zhu, Y, Wilson, I.A. | | Deposit date: | 2024-01-18 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8VQN
 | | Crystal structure of the A/Puerto Rico/8/1934 (H1N1) influenza virus hemagglutinin in complex with small molecule 6R | | Descriptor: | (S~1~S,3R)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ... | | Authors: | Lin, T.H, Zhu, Y, Wilson, I.A. | | Deposit date: | 2024-01-18 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9BBB
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, cobicistat | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2024-04-05 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Interaction of CYP3A4 with the inhibitor cobicistat: Structural and mechanistic insights and comparison with ritonavir
to be published
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9C55
 | | Crystal structure of human PTPN2 in complex with active site inhibitor | | Descriptor: | 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 2 | | Authors: | Bester, S.M, Linwood, R, Wu, W.-I, Mou, T.-C. | | Deposit date: | 2024-06-05 | | Release date: | 2024-09-04 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Enhancing the apo protein tyrosine phosphatase non-receptor type 2 crystal soaking strategy through inhibitor-accessible binding sites.
Acta Crystallogr.,Sect.F, 80, 2024
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