6FR2
 
 | | Soluble epoxide hydrolase in complex with LK864 | | Descriptor: | 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | | Authors: | Kramer, J.S, Pogoryelov, D, Krasavin, M, Proschak, E. | | Deposit date: | 2018-02-15 | | Release date: | 2018-09-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.262 Å) | | Cite: | Discovery of polar spirocyclic orally bioavailable urea inhibitors of soluble epoxide hydrolase.
Bioorg. Chem., 80, 2018
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1I7R
 | | CRYSTAL STRUCTURE OF CLASS I MHC A2 IN COMPLEX WITH PEPTIDE P1058 | | Descriptor: | 9 RESIDUE PEPTIDE, BETA-2-MICROGLOBULIN, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | | Authors: | Busslep, J, Zhao, R, Loftus, D, Appella, E, Collins, E.J. | | Deposit date: | 2001-03-10 | | Release date: | 2001-10-24 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | T cell activity correlates with oligomeric peptide/MHC binding on T cell surface
J.Biol.Chem., 276, 2001
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1I7U
 | | CRYSTAL STRUCTURE OF CLASS I MHC A2 IN COMPLEX WITH PEPTIDE P1049-6V | | Descriptor: | 9 RESIDUE PEPTIDE, BETA-2-MICROGLOBULIN, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | | Authors: | Busslep, J, Zhao, R, Loftus, D, Appella, E, Collins, E.J. | | Deposit date: | 2001-03-10 | | Release date: | 2001-10-24 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | T cell activity correlates with oligomeric peptide-major histocompatibility complex binding on T cell surface
J.Biol.Chem., 276, 2001
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5J37
 | | Crystal structure of 60-mer BFDV Capsid Protein in complex with single stranded DNA | | Descriptor: | Beak and feather disease virus capsid protein, PHOSPHATE ION, single stranded DNA | | Authors: | Sarker, S, Raidal, S, Aragao, D, Forwood, J.K. | | Deposit date: | 2016-03-30 | | Release date: | 2016-05-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural insights into the assembly and regulation of distinct viral capsid complexes.
Nat Commun, 7, 2016
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6GJ5
 | | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15 | | Descriptor: | (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | | Deposit date: | 2018-05-16 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Drugging an undruggable pocket on KRAS.
Proc.Natl.Acad.Sci.USA, 116, 2019
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3NBY
 | | Crystal structure of the PKI NES-CRM1-RanGTP nuclear export complex | | Descriptor: | Exportin-1, GTP-binding nuclear protein Ran, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Guttler, T, Madl, T, Neumann, P, Deichsel, D, Corsini, L, Monecke, T, Ficner, R, Sattler, M, Gorlich, D. | | Deposit date: | 2010-06-04 | | Release date: | 2010-10-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.42 Å) | | Cite: | NES consensus redefined by structures of PKI-type and Rev-type nuclear export signals bound to CRM1.
Nat.Struct.Mol.Biol., 17, 2010
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1JUF
 | | Structure of Minor Histocompatibility Antigen peptide, H13b, complexed to H2-Db | | Descriptor: | Beta-2-microglobulin, H13b peptide, H2-Db major histocompatibility antigen | | Authors: | Ostrov, D.A, Roden, M.M, Shi, W, Palmieri, E, Christianson, G.J, Mendoza, L, Villaflor, G, Tilley, D, Shastri, N, Grey, H, Almo, S.C, Roopenian, D.C, Nathenson, S.G. | | Deposit date: | 2001-08-24 | | Release date: | 2002-03-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | How H13 histocompatibility peptides differing by a single methyl group and lacking conventional MHC binding anchor motifs determine self-nonself discrimination.
J.Immunol., 168, 2002
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3NQV
 | | Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution R5 7/4A | | Descriptor: | BENZAMIDINE, deoxyribose phosphate aldolase | | Authors: | Khersonsky, O, Rothlisberge, D, Wollacott, A.M, Dym, O, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2010-06-29 | | Release date: | 2011-02-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution
J.Mol.Biol., 407, 2011
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4PL3
 | | Crystal structure of murine IRE1 in complex with MKC9989 inhibitor | | Descriptor: | 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | | Deposit date: | 2014-05-16 | | Release date: | 2014-09-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Nat Commun, 5, 2014
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6RST
 | | TBK1 in complex with inhibitor compound 24 | | Descriptor: | 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one, Serine/threonine-protein kinase TBK1 | | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | | Deposit date: | 2019-05-22 | | Release date: | 2020-01-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor.
J.Med.Chem., 63, 2020
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6HBN
 | | HIGH-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA/CSKN2A1 GENE PRODUCT) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR THN27 | | Descriptor: | 5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Niefind, K, Hochscherf, J, Dimper, V, Witulski, B, Lindenblatt, D, Jose, J, Le Borgne, M. | | Deposit date: | 2018-08-10 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Acs Omega, 4, 2019
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5JV5
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6HMD
 | | STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 gene product) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR AR18 | | Descriptor: | 1,2-ETHANEDIOL, 5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, CHLORIDE ION, ... | | Authors: | Niefind, K, Lindenblatt, D, Jose, J, Le Borgne, M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-03-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Acs Omega, 4, 2019
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6HPZ
 | | Crystal structure of ENL (MLLT1) in complex with acetyllysine | | Descriptor: | 1,2-ETHANEDIOL, N(6)-ACETYLLYSINE, Protein ENL | | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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6TCK
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with ULD-2 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, ... | | Authors: | Welin, M, Kimbung, R, Focht, D. | | Deposit date: | 2019-11-06 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Rational design of balanced dual-targeting antibiotics with limited resistance.
Plos Biol., 18, 2020
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6HPW
 | | Crystal structure of ENL (MLLT1) in complex with compound 20 | | Descriptor: | 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL | | Authors: | Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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6HQ0
 | | Crystal structure of ENL (MLLT1), apo form | | Descriptor: | 1,2-ETHANEDIOL, Protein ENL | | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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6HMQ
 | | STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE BENZOTRIAZOLE-TYPE INHIBITOR MB002 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol, ... | | Authors: | Niefind, K, Lindenblatt, D, Applegate, V.M, Jose, J, Le Borgne, M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-03-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Acs Omega, 4, 2019
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6HMB
 | | STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 Gene product) IN COMPLEX WITH the inhibitor CX-4945 (Silmitasertib) | | Descriptor: | 1,2-ETHANEDIOL, 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, CHLORIDE ION, ... | | Authors: | Niefind, K, Lindenblatt, D, Applegate, V.M, Jose, J, Le Borgne, M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-03-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Acs Omega, 4, 2019
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7ZJP
 | | Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106 | | Descriptor: | 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid, SULFATE ION, Transcriptional enhancer factor TEF-1 | | Authors: | Freire, F, Heinrich, T, Petersson, C, Schneider, R, Garg, S, Schwarz, D, Gunera, J, Seshire, A, Koetzner, L, Schlesiger, S, Musil, D, Schilke, H, Doerfel, B, Diehl, P, Boepple, P, Lemos, A.R, Sousa, P.M.F, Freire, F, Bandeiras, T.M, Carswell, E, Pearson, N, Sirohi, S, Hooker, M, Trivier, E, Broome, R, Balsiger, A, Crowden, A, Dillon, C, Wienke, D. | | Deposit date: | 2022-04-11 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106 .
J.Med.Chem., 65, 2022
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5IA1
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with MLN8054 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | Deposit date: | 2016-02-21 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.036 Å) | | Cite: | Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
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7ZU0
 | | HOPS tethering complex from yeast | | Descriptor: | E3 ubiquitin-protein ligase PEP5, Vacuolar membrane protein PEP3, Vacuolar morphogenesis protein 6, ... | | Authors: | Shvarev, D, Schoppe, J, Koenig, C, Perz, A, Fuellbrunn, N, Kiontke, S, Langemeyer, L, Januliene, D, Schnelle, K, Kuemmel, D, Froehlich, F, Moeller, A, Ungermann, C. | | Deposit date: | 2022-05-11 | | Release date: | 2022-09-28 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Structure of the endosomal CORVET tethering complex.
Nat Commun, 15, 2024
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4AC5
 | | Lipidic sponge phase crystal structure of the Bl. viridis reaction centre solved using serial femtosecond crystallography | | Descriptor: | 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ... | | Authors: | Johansson, L.C, Arnlund, D, White, T.A, Katona, G, DePonte, D.P, Weierstall, U, Doak, R.B, Shoeman, R.L, Lomb, L, Malmerberg, E, Davidsson, J, Nass, K, Liang, M, Andreasson, J, Aquila, A, Bajt, S, Barthelmess, M, Barty, A, Bogan, M.J, Bostedt, C, Bozek, J.D, Caleman, C, Coffee, R, Coppola, N, Ekeberg, T, Epp, S.W, Erk, B, Fleckenstein, H, Foucar, L, Graafsma, H, Gumprecht, L, Hajdu, J, Hampton, C.Y, Hartmann, R, Hartmann, A, Hauser, G, Hirsemann, H, Holl, P, Hunter, M.S, Kassemeyer, S, Kimmel, N, Kirian, R.A, Maia, F.R.N.C, Marchesini, S, Martin, A.V, Reich, C, Rolles, D, Rudek, B, Rudenko, A, Schlichting, I, Schulz, J, Seibert, M.M, Sierra, R, Soltau, H, Starodub, D, Stellato, F, Stern, S, Struder, L, Timneanu, N, Ullrich, J, Wahlgren, W.Y, Wang, X, Weidenspointner, G, Wunderer, C, Fromme, P, Chapman, H.N, Spence, J.C.H, Neutze, R. | | Deposit date: | 2011-12-14 | | Release date: | 2012-02-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (8.2 Å) | | Cite: | Lipidic Phase Membrane Protein Serial Femtosecond Crystallography.
Nat.Methods, 9, 2012
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6GUS
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5I9V
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with AGS | | Descriptor: | Ephrin type-A receptor 2, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | | Authors: | Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | Deposit date: | 2016-02-21 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.458 Å) | | Cite: | Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
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