3QLH
| HIV-1 Reverse Transcriptase in Complex with Manicol at the RNase H Active Site and TMC278 (Rilpivirine) at the NNRTI Binding Pocket | Descriptor: | (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one, 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | Authors: | Himmel, D.M, Wojtak, K, Bauman, J.D, Arnold, E. | Deposit date: | 2011-02-02 | Release date: | 2011-12-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Synthesis, activity, and structural analysis of novel alpha-hydroxytropolone inhibitors of human immunodeficiency virus reverse transcriptase-associated ribonuclease H. J.Med.Chem., 54, 2011
|
|
3ME3
| Activator-Bound Structure of Human Pyruvate Kinase M2 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline, Pyruvate kinase isozymes M1/M2, ... | Authors: | Hong, B, Dimov, S, Tempel, W, Auld, D, Thomas, C, Boxer, M, Jianq, J.-K, Skoumbourdis, A, Min, S, Southall, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Inglese, J, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-03-31 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Pyruvate kinase M2 activators promote tetramer formation and suppress tumorigenesis. Nat.Chem.Biol., 8, 2012
|
|
3U2Z
| Activator-Bound Structure of Human Pyruvate Kinase M2 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one, Pyruvate kinase isozymes M1/M2, ... | Authors: | Hong, B, Dimov, S, Tempel, W, Auld, D, Thomas, C, Boxer, M, Jianq, J.-K, Skoumbourdis, A, Min, S, Southall, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Inglese, J, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2011-10-04 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Pyruvate kinase M2 activators promote tetramer formation and suppress tumorigenesis. Nat.Chem.Biol., 8, 2012
|
|
6MA2
| Crystal structure of human O-GlcNAc transferase bound to a peptide from HCF-1 pro-repeat 2 (11-26) and inhibitor ent-1a | Descriptor: | Host Cell Factor 1 peptide, N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit | Authors: | Martin, S.E.S, Lazarus, M.B, Walker, S. | Deposit date: | 2018-08-25 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Evolution of Low Nanomolar O-GlcNAc Transferase Inhibitors. J. Am. Chem. Soc., 140, 2018
|
|
6MA3
| Crystal structure of human O-GlcNAc transferase bound to a peptide from HCF-1 pro-repeat 2 (11-26) and inhibitor 2a | Descriptor: | 4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid, Host Cell Factor 1 peptide, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit | Authors: | Martin, S.E.S, Lazarus, M.B, Walker, S. | Deposit date: | 2018-08-25 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Evolution of Low Nanomolar O-GlcNAc Transferase Inhibitors. J. Am. Chem. Soc., 140, 2018
|
|
6MA4
| Crystal structure of human O-GlcNAc transferase bound to a peptide from HCF-1 pro-repeat 2 (11-26) and inhibitor 3a | Descriptor: | 5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid, Host Cell Factor 1 peptide, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit | Authors: | Martin, S.E.S, Lazarus, M.B, Walker, S. | Deposit date: | 2018-08-25 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Evolution of Low Nanomolar O-GlcNAc Transferase Inhibitors. J. Am. Chem. Soc., 140, 2018
|
|
6MA5
| Crystal structure of human O-GlcNAc transferase bound to a peptide from HCF-1 pro-repeat 2 (11-26) and inhibitor 1a | Descriptor: | Host Cell Factor 1 peptide, N-[(2R)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit | Authors: | Martin, S.E.S, Lazarus, M.B, Walker, S. | Deposit date: | 2018-08-25 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Evolution of Low Nanomolar O-GlcNAc Transferase Inhibitors. J. Am. Chem. Soc., 140, 2018
|
|
6MA1
| Crystal structure of human O-GlcNAc transferase bound to a peptide from HCF-1 pro-repeat 2 (11-26) and inhibitor 4a | Descriptor: | Host Cell Factor 1 peptide, N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-N-[(thiophen-2-yl)methyl]glycine, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit | Authors: | Martin, S.E.S, Lazarus, M.B, Walker, S. | Deposit date: | 2018-08-25 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure-Based Evolution of Low Nanomolar O-GlcNAc Transferase Inhibitors. J. Am. Chem. Soc., 140, 2018
|
|
2L0Z
| |
2PU4
| |
2PU2
| AmpC beta-lactamase with bound Phthalamide inhibitor | Descriptor: | 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID, Beta-lactamase, PHOSPHATE ION | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-05-08 | Release date: | 2008-04-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
|
|
2R9W
| AmpC beta-lactamase with bound Phthalamide inhibitor | Descriptor: | 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-09-13 | Release date: | 2008-04-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
|
|
2R9X
| AmpC beta-lactamase with bound Phthalamide inhibitor | Descriptor: | 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-09-13 | Release date: | 2008-04-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
|
|
4I2P
| Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) based analogue | Descriptor: | (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile, Gag-Pol polyprotein | Authors: | Patel, D, Bauman, J.D, Das, K, Arnold, E. | Deposit date: | 2012-11-22 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2964 Å) | Cite: | A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants. Retrovirology, 9, 2012
|
|
4I2Q
| Crystal structure of K103N/Y181C mutant of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) analogue | Descriptor: | (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile, 1,2-ETHANEDIOL, Gag-Pol polyprotein | Authors: | Patel, D, Bauman, J.D, Das, K, Arnold, E. | Deposit date: | 2012-11-22 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7004 Å) | Cite: | A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants. Retrovirology, 9, 2012
|
|
6TYL
| Crystal structure of mammalian Ric-8A:Galpha(i):nanobody complex | Descriptor: | Guanine nucleotide-binding protein G(i) subunit alpha-1, Nanobody A, Nanobody B, ... | Authors: | Mou, T.C, McClelland, L, Yates-Hansen, C, Sprang, S.R. | Deposit date: | 2019-08-09 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structure of the G protein chaperone and guanine nucleotide exchange factor Ric-8A bound to G alpha i1. Nat Commun, 11, 2020
|
|
6UKT
| Cryo-EM structure of mammalian Ric-8A:Galpha(i):nanobody complex | Descriptor: | Guanine nucleotide-binding protein G(i) subunit alpha-1, NB8109, NB8117, ... | Authors: | Mou, T.C, Zhang, K, Johnston, J.D, Chiu, W, Sprang, S.R. | Deposit date: | 2019-10-05 | Release date: | 2020-03-11 | Method: | ELECTRON MICROSCOPY (3.87 Å) | Cite: | Structure of the G protein chaperone and guanine nucleotide exchange factor Ric-8A bound to G alpha i1. Nat Commun, 11, 2020
|
|
3T3P
| A Novel High Affinity Integrin alphaIIbbeta3 Receptor Antagonist That Unexpectedly Displaces Mg2+ from the beta3 MIDAS | 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: | Zhu, J, Zhu, J, Springer, T.A. | Deposit date: | 2011-07-25 | Release date: | 2012-03-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Design of a High-Affinity Platelet Integrin alphaIIbbeta3 Receptor Antagonist That Disrupts Mg2+ Binding to the MIDAS Sci Transl Med, 4, 2012
|
|
3T3M
| A Novel High Affinity Integrin alphaIIbbeta3 Receptor Antagonist That Unexpectedly Displaces Mg2+ from the beta3 MIDAS | 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: | Zhu, J, Zhu, J, Springer, T.A. | Deposit date: | 2011-07-25 | Release date: | 2012-03-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Guided Design of a High-Affinity Platelet Integrin alphaIIbbeta3 Receptor Antagonist That Disrupts Mg2+ Binding to the MIDAS Sci Transl Med, 4, 2012
|
|
3I06
| Crystal structure of cruzain covalently bound to a purine nitrile | Descriptor: | 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile, Cruzipain | Authors: | Ferreira, R.S, Shoichet, B.K, McKerrow, J.H. | Deposit date: | 2009-06-24 | Release date: | 2009-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Identification and optimization of inhibitors of trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB. J.Med.Chem., 53, 2010
|
|
2DH1
| Crystal structure of peanut lectin lactose-azobenzene-4,4'-dicarboxylic acid-lactose complex | Descriptor: | Galactose-binding lectin | Authors: | Natchiar, S.K, Srinivas, O, Nivedita, M, Sagarika, D, Jayaraman, N, Surolia, A, Vijayan, M. | Deposit date: | 2006-03-17 | Release date: | 2006-08-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (7.65 Å) | Cite: | Multivalency in lectins - A crystallographic, modelling and light-scattering study involving peanut lectin and a bivalent ligand Curr.Sci., 90, 2006
|
|
2DVF
| Crystals of peanut lectin grown in the presence of GAL-ALPHA-1,3-GAL-BETA-1,4-GAL | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | Authors: | Natchiar, S.K, Srinivas, O, Mitra, N, Surolia, A, Jayaraman, N, Vijayan, M. | Deposit date: | 2006-07-31 | Release date: | 2006-11-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Structural studies on peanut lectin complexed with disaccharides involving different linkages: further insights into the structure and interactions of the lectin ACTA CRYSTALLOGR.,SECT.D, 62, 2006
|
|
2DVB
| Crystal structure of peanut lectin GAl-beta-1,6-GalNAc complex | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | Authors: | Natchiar, S.K, Srinivas, O, Mitra, N, Surolia, A, Jayaraman, N, Vijayan, M. | Deposit date: | 2006-07-30 | Release date: | 2006-11-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural studies on peanut lectin complexed with disaccharides involving different linkages: further insights into the structure and interactions of the lectin ACTA CRYSTALLOGR.,SECT.D, 62, 2006
|
|
2DVD
| Crystal structure of peanut lectin GAL-ALPHA-1,3-GAL complex | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | Authors: | Natchiar, S.K, Srinivas, O, Mitra, N, Surolia, A, Jayaraman, N, Vijayan, M. | Deposit date: | 2006-07-31 | Release date: | 2006-11-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural studies on peanut lectin complexed with disaccharides involving different linkages: further insights into the structure and interactions of the lectin ACTA CRYSTALLOGR.,SECT.D, 62, 2006
|
|
2DV9
| Crystal structure of peanut lectin GAL-BETA-1,3-GAL complex | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | Authors: | Natchiar, S.K, Srinivas, O, Mitra, N, Surolia, A, Jayaraman, N, Vijayan, M. | Deposit date: | 2006-07-30 | Release date: | 2006-11-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Structural studies on peanut lectin complexed with disaccharides involving different linkages: further insights into the structure and interactions of the lectin ACTA CRYSTALLOGR.,SECT.D, 62, 2006
|
|