7PIE
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.427 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PIF
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile, CHLORIDE ION, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.395 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PIH
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one, CHLORIDE ION, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.374 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PIG
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.553 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PNS
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-09-07 | Release date: | 2022-09-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.855 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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4LCU
| Structure of KcsA with E118A mutation | Descriptor: | DIACYL GLYCEROL, Fab heavy chain, Fab light chain, ... | Authors: | Nimigean, C.M, Posson, D.J, McCoy, J.M. | Deposit date: | 2013-06-23 | Release date: | 2013-10-30 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.752 Å) | Cite: | Molecular interactions involved in proton-dependent gating in KcsA potassium channels. J.Gen.Physiol., 142, 2013
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4LF3
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2WFB
| High resolution structure of the apo form of the orange protein (ORP) from Desulfovibrio gigas | Descriptor: | ACETATE ION, PHOSPHATE ION, PUTATIVE UNCHARACTERIZED PROTEIN ORP | Authors: | Najmudin, S, Bonifacio, C, Duarte, A.G, Pereira, A.S, Moura, I, Moura, J.M, Romao, M.J. | Deposit date: | 2009-04-03 | Release date: | 2010-05-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | High Resolution Crystal Structure of the Apo Form of the Orange Protein (Apo-Orp) from Desulfovibrio Gigas To be Published
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4LEX
| Unliganded crystal structure of mAb7 | Descriptor: | FAB HEAVY CHAIN, FAB LIGHT CHAIN | Authors: | Murray, J.M, Mukund, S. | Deposit date: | 2013-06-26 | Release date: | 2013-11-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Inhibitory mechanism of an allosteric antibody targeting the glucagon receptor. J.Biol.Chem., 288, 2013
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4LIM
| Crystal structure of the catalytic subunit of yeast primase | Descriptor: | DNA primase small subunit, ZINC ION | Authors: | Vaithiyalingam, S, Chazin, W.J, Berger, J.M, Corn, J, Stephenson, S. | Deposit date: | 2013-07-02 | Release date: | 2013-12-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Insights into Eukaryotic Primer Synthesis from Structures of the p48 Subunit of Human DNA Primase. J.Mol.Biol., 426, 2014
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4NBN
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4N5D
| Tailoring Small Molecules for an Allosteric Site on Procaspase-6: Cpd1 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one, Caspase-6, ... | Authors: | Murray, J.M, Steffek, M. | Deposit date: | 2013-10-09 | Release date: | 2013-12-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Tailoring small molecules for an allosteric site on procaspase-6. Chemmedchem, 9, 2014
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1G7V
| CRYSTAL STRUCTURES OF KDO8P SYNTHASE IN ITS BINARY COMPLEXES WITH THE MECHANISM-BASED INHIBITOR | Descriptor: | 2-DEHYDRO-3-DEOXYPHOSPHOOCTONATE ALDOLASE, {[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHONOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID | Authors: | Asojo, O.A, Friedman, J.M, Belakhov, V, Shoham, Y, Adir, N, Baasov, T. | Deposit date: | 2000-11-14 | Release date: | 2001-05-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of KDOP synthase in its binary complexes with the substrate phosphoenolpyruvate and with a mechanism-based inhibitor. Biochemistry, 40, 2001
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4M1N
| Crystal structure of Plasmodium falciparum ubiquitin conjugating enzyme UBC9 | Descriptor: | SODIUM ION, Ubiquitin conjugating enzyme UBC9 | Authors: | Boucher, L.E, Reiter, K.H, Bosch, J, Matunis, J.M. | Deposit date: | 2013-08-03 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of Biochemically Distinct Properties of the Small Ubiquitin-related Modifier (SUMO) Conjugation Pathway in Plasmodium falciparum. J.Biol.Chem., 288, 2013
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1G7U
| CRYSTAL STRUCTURES OF KDO8P SYNTHASE IN ITS BINARY COMPLEX WITH SUBSTRATE PHOSPHOENOL PYRUVATE | Descriptor: | 2-DEHYDRO-3-DEOXYPHOSPHOOCTONATE ALDOLASE, PHOSPHOENOLPYRUVATE | Authors: | Asojo, O.A, Friedman, J.M, Belakhov, V, Shoham, Y, Adir, N, Baasov, T. | Deposit date: | 2000-11-14 | Release date: | 2001-05-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structures of KDOP synthase in its binary complexes with the substrate phosphoenolpyruvate and with a mechanism-based inhibitor. Biochemistry, 40, 2001
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4NBL
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4N7M
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4N6G
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4NBK
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4N7J
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2WA0
| Crystal structure of the human MAGEA4 | Descriptor: | MELANOMA-ASSOCIATED ANTIGEN 4 | Authors: | Roos, A.K, Cooper, C.D.O, Ugochukwu, E, W Yue, W, Berridge, G, Elkins, J.M, Pike, A.C.W, Bray, J, Filippakopoulos, P, Muniz, J, Chaikuad, A, Burgess-Brown, N, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, von Delft, F, Gileadi, O, Oppermann, U. | Deposit date: | 2009-01-31 | Release date: | 2009-03-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of Two Melanoma-Associated Antigens Suggest Allosteric Regulation of Effector Binding. Plos One, 11, 2016
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1HHV
| SOLUTION STRUCTURE OF VIRUS CHEMOKINE VMIP-II | Descriptor: | VIRUS CHEMOKINE VMIP-II | Authors: | Shao, W, Fernandez, E, Navenot, J.M, Wilken, J, Thompson, D.A, Pepiper, S, Schweitzer, B.I, Lolis, E. | Deposit date: | 1998-12-06 | Release date: | 2003-09-16 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | CCR2 and CCR5 receptor-binding properties of herpesvirus-8
vMIP-II based on sequence analysis and its solution structure Eur.J.Biochem., 268, 2001
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5I80
| BRD4 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4501 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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5I7Y
| BRD9 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide) | Descriptor: | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Bromodomain-containing protein 9 | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4514 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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7JQ8
| Solution NMR structure of human Brd3 ET domain | Descriptor: | Bromodomain-containing protein 3, Integrase peptide | Authors: | Aiyer, S, Swapna, G.V.T, Roth, J.M, Montelione, G.T. | Deposit date: | 2020-08-10 | Release date: | 2021-06-23 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | A common binding motif in the ET domain of BRD3 forms polymorphic structural interfaces with host and viral proteins. Structure, 29, 2021
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