2AB1
 
 | | X-Ray Structure of Gene Product from Homo Sapiens HS.95870 | | Descriptor: | hypothetical protein | | Authors: | Wesenberg, G.E, Phillips Jr, G.N, Mccoy, J.G, Bitto, E, Bingman, C.A, Allard, S.T.M, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2005-07-14 | | Release date: | 2005-07-26 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | X-Ray Structure of Gene Product from Homo Sapiens HS.95870
To be Published
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7MME
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6PAZ
 | | OXIDIZED MUTANT P80I PSEUDOAZURIN FROM A. FAECALIS | | Descriptor: | COPPER (II) ION, PSEUDOAZURIN | | Authors: | Adman, E.T, Libeu, C.A.P. | | Deposit date: | 1997-02-21 | | Release date: | 1997-08-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Site-directed mutants of pseudoazurin: explanation of increased redox potentials from X-ray structures and from calculation of redox potential differences.
Biochemistry, 36, 1997
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6QBS
 | | The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K | | Descriptor: | (2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Mons, E, Jansen, I.D.C, Loboda, J, van Doodewaerd, B.R, Verdoes, M, van Boeckel, C.A.A, van Veelen, P.A, Turk, B, Turk, D, Hermans, J, Ovaa, H. | | Deposit date: | 2018-12-21 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K.
J. Am. Chem. Soc., 141, 2019
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6OWY
 | | Spy H96L:Im7 K20pI-Phe complex; multiple anomalous datasets contained herein for element identification | | Descriptor: | CHLORIDE ION, IMIDAZOLE, IODIDE ION, ... | | Authors: | Rocchio, S, Duman, R, El Omari, K, Mykhaylyk, V, Yan, Z, Wagner, A, Bardwell, J.C.A, Horowitz, S. | | Deposit date: | 2019-05-12 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Identifying dynamic, partially occupied residues using anomalous scattering.
Acta Crystallogr D Struct Biol, 75, 2019
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6QJB
 | | Truncated Evasin-3 (tEv3 17-56) | | Descriptor: | Evasin-3 | | Authors: | Denisov, S.S, Ippel, J.H, Heinzman, A.C.A, Koenen, R.R, Ortega-Gomez, A, Soehnlein, O, Hackeng, T.M, Dijkgraaf, I. | | Deposit date: | 2019-01-24 | | Release date: | 2019-07-03 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Tick saliva protein Evasin-3 modulates chemotaxis by disrupting CXCL8 interactions with glycosaminoglycans and CXCR2.
J.Biol.Chem., 294, 2019
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6OWX
 | | Spy H96L:Im7 L18pI-Phe complex; multiple anomalous datasets contained herein for element identification | | Descriptor: | CHLORIDE ION, IMIDAZOLE, IODIDE ION, ... | | Authors: | Rocchio, S, Duman, R, El Omari, K, Mykhaylyk, V, Yan, Z, Wagner, A, Bardwell, J.C.A, Horowitz, S. | | Deposit date: | 2019-05-12 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Identifying dynamic, partially occupied residues using anomalous scattering.
Acta Crystallogr D Struct Biol, 75, 2019
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6OWZ
 | | Spy H96L:Im7 L19pI-Phe complex; multiple anomalous datasets contained herein for element identification | | Descriptor: | CHLORIDE ION, IMIDAZOLE, IODIDE ION, ... | | Authors: | Rocchio, S, Duman, R, El Omari, K, Mykhaylyk, V, Yan, Z, Wagner, A, Bardwell, J.C.A, Horowitz, S. | | Deposit date: | 2019-05-12 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Identifying dynamic, partially occupied residues using anomalous scattering.
Acta Crystallogr D Struct Biol, 75, 2019
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6QV2
 | | Structure of ATPgS-bound outward-facing TM287/288 in complex with nanobody Nb_TM#2 | | Descriptor: | ABC transporter, ATP-binding protein, MAGNESIUM ION, ... | | Authors: | Hutter, C.A.J, Huerlimann, L.M, Zimmermann, I, Egloff, P, Seeger, M.A. | | Deposit date: | 2019-03-01 | | Release date: | 2019-05-29 | | Last modified: | 2019-06-05 | | Method: | X-RAY DIFFRACTION (4.23 Å) | | Cite: | The extracellular gate shapes the energy profile of an ABC exporter.
Nat Commun, 10, 2019
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6QV1
 | | Structure of ATPgS-bound outward-facing TM287/288 in complex with nanobody Nb_TM1 | | Descriptor: | ABC transporter, ATP-binding protein, MAGNESIUM ION, ... | | Authors: | Hutter, C.A.J, Huerlimann, L.M, Zimmermann, I, Egloff, P, Seeger, M.A. | | Deposit date: | 2019-03-01 | | Release date: | 2019-05-29 | | Last modified: | 2019-06-05 | | Method: | X-RAY DIFFRACTION (3.48 Å) | | Cite: | The extracellular gate shapes the energy profile of an ABC exporter.
Nat Commun, 10, 2019
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6QUZ
 | | Structure of ATPgS-bound outward-facing TM287/288 in complex with sybody Sb_TM35 | | Descriptor: | ABC transporter, ATP-binding protein, MAGNESIUM ION, ... | | Authors: | Hutter, C.A.J, Huerlimann, L.M, Zimmermann, I, Egloff, P, Seeger, M.A. | | Deposit date: | 2019-03-01 | | Release date: | 2019-05-29 | | Last modified: | 2019-06-05 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | The extracellular gate shapes the energy profile of an ABC exporter.
Nat Commun, 10, 2019
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1NHT
 | | ENTRAPMENT OF 6-THIOPHOSPHORYL-IMP IN THE ACTIVE SITE OF CRYSTALLINE ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI DATA COLLECTED AT 100K | | Descriptor: | 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE, ADENYLOSUCCINATE SYNTHETASE, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Poland, B.W, Bruns, C.A, Fromm, H.J, Honzatko, R.B. | | Deposit date: | 1997-01-12 | | Release date: | 1997-10-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Entrapment of 6-thiophosphoryl-IMP in the active site of crystalline adenylosuccinate synthetase from Escherichia coli.
J.Biol.Chem., 272, 1997
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1C94
 | | REVERSING THE SEQUENCE OF THE GCN4 LEUCINE ZIPPER DOES NOT AFFECT ITS FOLD. | | Descriptor: | RETRO-GCN4 LEUCINE ZIPPER | | Authors: | Mittl, P.R.E, Deillon, C.A, Sargent, D, Liu, N, Klauser, S, Thomas, R.M, Gutte, B, Gruetter, M.G. | | Deposit date: | 1999-07-30 | | Release date: | 2000-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | The retro-GCN4 leucine zipper sequence forms a stable three-dimensional structure.
Proc.Natl.Acad.Sci.USA, 97, 2000
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1CUL
 | | COMPLEX OF GS-ALPHA WITH THE CATALYTIC DOMAINS OF MAMMALIAN ADENYLYL CYCLASE: COMPLEX WITH 2',5'-DIDEOXY-ADENOSINE 3'-TRIPHOSPHATE AND MG | | Descriptor: | 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, ... | | Authors: | Tesmer, J.J.G, Dessauer, C.A, Sunahara, R.K, Johnson, R.A, Gilman, A.G, Sprang, S.R. | | Deposit date: | 1999-08-20 | | Release date: | 2001-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular basis for P-site inhibition of adenylyl cyclase.
Biochemistry, 39, 2000
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1CS4
 | | COMPLEX OF GS-ALPHA WITH THE CATALYTIC DOMAINS OF MAMMALIAN ADENYLYL CYCLASE: COMPLEX WITH 2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE, PYROPHOSPHATE AND MG | | Descriptor: | 2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, ... | | Authors: | Tesmer, J.J.G, Dessauer, C.A, Sunahara, R.K, Johnson, R.A, Gilman, A.G, Sprang, S.R. | | Deposit date: | 1999-08-16 | | Release date: | 2001-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular basis for P-site inhibition of adenylyl cyclase.
Biochemistry, 39, 2000
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3ZS5
 | | Structural basis for kinase selectivity of three clinical p38alpha inhibitors | | Descriptor: | 1,2-ETHANEDIOL, 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, MITOGEN-ACTIVATED PROTEIN KINASE 14, ... | | Authors: | Azevedo, R, van Zeeland, M, Raaijmakers, H.C.A, Kazemier, B, Oubrie, A. | | Deposit date: | 2011-06-23 | | Release date: | 2012-07-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
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4APU
 | | PR X-Ray structures in agonist conformations reveal two different mechanisms for partial agonism in 11beta-substituted steroids | | Descriptor: | (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one, 2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL]-1,4-DIMETHYL-1H-PYRAZOLE-4-SULFONAMIDE, PROGESTERONE RECEPTOR, ... | | Authors: | Lusher, S.J, Raaijmakers, H.C.A, Bosch, R, Vu-Pham, D, McGuire, R, Oubrie, A, de Vlieg, J. | | Deposit date: | 2012-04-06 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-ray structures of progesterone receptor ligand binding domain in its agonist state reveal differing mechanisms for mixed profiles of 11 beta-substituted steroids.
J. Biol. Chem., 287, 2012
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2C1A
 | | Structure of cAMP-dependent protein kinase complexed with Isoquinoline-5-sulfonic acid (2-(2-(4-chlorobenzyloxy)ethylamino) ethyl)amide | | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR, ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE | | Authors: | Collins, I, Caldwell, J, Fonseca, T, Donald, A, Bavetsias, V, Hunter, L.J, Garrett, M.D, Rowlands, M.G, Aherne, G.W, Davies, T.G, Berdini, V, Woodhead, S.J, Seavers, L.C.A, Wyatt, P.G, Workman, P, McDonald, E. | | Deposit date: | 2005-09-12 | | Release date: | 2005-11-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B.
Bioorg. Med. Chem., 14, 2006
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2C1B
 | | Structure of cAMP-dependent protein kinase complexed with (4R,2S)-5'-(4-(4-Chlorobenzyloxy)pyrrolidin-2-ylmethanesulfonyl)isoquinoline | | Descriptor: | (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE, CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR | | Authors: | Collins, I, Caldwell, J, Fonseca, T, Donald, A, Bavetsias, V, Hunter, L.J, Garrett, M.D, Rowlands, M.G, Aherne, G.W, Davies, T.G, Berdini, V, Woodhead, S.J, Seavers, L.C.A, Wyatt, P.G, Workman, P, McDonald, E. | | Deposit date: | 2005-09-12 | | Release date: | 2005-11-02 | | Last modified: | 2018-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B.
Bioorg. Med. Chem., 14, 2006
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4B7M
 | | H1N1 2009 Pandemic Influenza Virus: Resistance of the I223R Neuraminidase Mutant Explained by Kinetic and Structural Analysis | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | van der Vries, E, Vachieri, S.G, Xiong, X, Liu, J, Collins, P.J, Walker, P.A, Haire, L.F, Hay, A.J, Schutten, M, Osterhaus, A.D.M.E, Martin, S.R, Boucher, C.A.B, Skehel, J.J, Gamblin, S.J. | | Deposit date: | 2012-08-21 | | Release date: | 2012-10-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | H1N1 2009 Pandemic Influenza Virus: Resistance of the I223R Neuraminidase Mutant Explained by Kinetic and Structural Analysis
Plos Pathog., 8, 2012
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2C8W
 | | thrombin inhibitors | | Descriptor: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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4BOY
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2CHM
 | | Crystal structure of N2 substituted pyrazolo pyrimidinones - a flipped binding mode in PDE5 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, CGMP-SPECIFIC 3', ... | | Authors: | Allerton, C.M.N, Barber, C.G, Beaumont, K.C, Brown, D.G, Cole, S.M, Ellis, D, Lane, C.A.L, Maw, G.N, Mount, N.M, Rawson, D.J, Robinson, C.M, Street, S.D.A, Summerhill, N.W. | | Deposit date: | 2006-03-15 | | Release date: | 2006-06-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Novel Series of Potent and Selective Pde5 Inhibitors with Potential for High and Dose-Independent Oral Bioavailability
J.Med.Chem., 49, 2006
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4B7Q
 | | H1N1 2009 Pandemic Influenza Virus: Resistance of the I223R Neuraminidase Mutant Explained by Kinetic and Structural Analysis | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE, ... | | Authors: | Liu, J, van der Vries, E, Vachieri, S.G, Xiong, X, Collins, P.J, Walker, P.A, Haire, L.F, Hay, A.J, Schutten, M, Osterhaus, A.D.M.E, Martin, S.R, Boucher, C.A.B, Skehel, J.J, Gamblin, S.J. | | Deposit date: | 2012-08-21 | | Release date: | 2012-10-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.728 Å) | | Cite: | H1N1 2009 Pandemic Influenza Virus: Resistance of the I223R Neuraminidase Mutant Explained by Kinetic and Structural Analysis
Plos Pathog., 8, 2012
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2C8X
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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