4DNT
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![BU of 4dnt by Molmil](/molmil-images/mine/4dnt) | Crystal structure of the CusBA heavy-metal efflux complex from Escherichia coli, mutant | Descriptor: | Cation efflux system protein CusA, Cation efflux system protein CusB | Authors: | Su, C.-C, Long, F, Yu, E. | Deposit date: | 2012-02-09 | Release date: | 2012-06-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Charged Amino Acids (R83, E567, D617, E625, R669, and K678) of CusA Are Required for Metal Ion Transport in the Cus Efflux System. J.Mol.Biol., 422, 2012
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5CMK
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![BU of 5cmk by Molmil](/molmil-images/mine/5cmk) | Crystal structure of the GluK2EM LBD dimer assembly complex with glutamate and LY466195 | Descriptor: | (3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid, CHLORIDE ION, GLUTAMIC ACID, ... | Authors: | Chittori, S, Mayer, M.L. | Deposit date: | 2015-07-16 | Release date: | 2016-07-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Structural basis of kainate subtype glutamate receptor desensitization. Nature, 537, 2016
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4EG3
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![BU of 4eg3 by Molmil](/molmil-images/mine/4eg3) | Trypanosoma brucei methionyl-tRNA synthetase in complex with product methionyl-adenylate | Descriptor: | GLYCEROL, Methionyl-tRNA synthetase, putative, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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5CS2
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![BU of 5cs2 by Molmil](/molmil-images/mine/5cs2) | Crystal structure of Plasmodium falciparum diadenosine triphosphate hydrolase in complex with Cyclomarin A | Descriptor: | CHLORIDE ION, Cyclomarin A, Histidine triad protein | Authors: | Ostermann, N, Schmitt, E, Gerhartz, B, Hinniger, A, Delmas, C. | Deposit date: | 2015-07-23 | Release date: | 2015-10-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Gift from Nature: Cyclomarin A Kills Mycobacteria and Malaria Parasites by Distinct Modes of Action. Chembiochem, 16, 2015
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4EG5
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![BU of 4eg5 by Molmil](/molmil-images/mine/4eg5) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1312 | Descriptor: | 2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1H)-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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4EQZ
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![BU of 4eqz by Molmil](/molmil-images/mine/4eqz) | Crystal structure of human DOT1L in complex with inhibitor FED2 | Descriptor: | 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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4EM3
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![BU of 4em3 by Molmil](/molmil-images/mine/4em3) | Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor MeVS-CoA | Descriptor: | CHLORIDE ION, Coenzyme A disulfide reductase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Wallace, B.D, Edwards, J.S, Claiborne, A, Redinbo, M.R. | Deposit date: | 2012-04-11 | Release date: | 2012-10-17 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.977 Å) | Cite: | Turnover-Dependent Covalent Inactivation of Staphylococcus aureus Coenzyme A-Disulfide Reductase by Coenzyme A-Mimetics: Mechanistic and Structural Insights. Biochemistry, 51, 2012
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3N5J
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![BU of 3n5j by Molmil](/molmil-images/mine/3n5j) | Human fpps complex with NOV_311 | Descriptor: | 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-25 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
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4DLJ
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![BU of 4dlj by Molmil](/molmil-images/mine/4dlj) | Human p38 MAP kinase in complex with RL163 | Descriptor: | 2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | Authors: | Gruetter, C, Termathe, M. | Deposit date: | 2012-02-06 | Release date: | 2013-01-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38alpha kinase. Plos One, 7, 2012
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3M36
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![BU of 3m36 by Molmil](/molmil-images/mine/3m36) | |
4DVT
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![BU of 4dvt by Molmil](/molmil-images/mine/4dvt) | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AS-II-37 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-ylmethyl]ethanediamide, ... | Authors: | Kwon, Y.D, Kwong, P.D. | Deposit date: | 2012-02-23 | Release date: | 2013-02-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structures of HIV-1 gp120 Envelope Glycoprotein in Complex with NBD Analogues That Target the CD4-Binding Site. Plos One, 9, 2014
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4DVX
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![BU of 4dvx by Molmil](/molmil-images/mine/4dvx) | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with MAE-II-188 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl}ethanediamide, ... | Authors: | Kwon, Y.D, Kwong, P.D. | Deposit date: | 2012-02-23 | Release date: | 2013-02-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structures of HIV-1 gp120 Envelope Glycoprotein in Complex with NBD Analogues That Target the CD4-Binding Site. Plos One, 9, 2014
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4DVS
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![BU of 4dvs by Molmil](/molmil-images/mine/4dvs) | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-557 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide, ... | Authors: | Kwon, Y.D, Kwong, P.D. | Deposit date: | 2012-02-23 | Release date: | 2013-02-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structures of HIV-1 gp120 Envelope Glycoprotein in Complex with NBD Analogues That Target the CD4-Binding Site. Plos One, 9, 2014
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4EG7
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![BU of 4eg7 by Molmil](/molmil-images/mine/4eg7) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1331 | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.747 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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3PBO
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![BU of 3pbo by Molmil](/molmil-images/mine/3pbo) | Crystal structure of PBP3 complexed with ceftazidime | Descriptor: | ACYLATED CEFTAZIDIME, Penicillin-binding protein 3 | Authors: | Han, S. | Deposit date: | 2010-10-20 | Release date: | 2010-12-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa. Proc.Natl.Acad.Sci.USA, 107, 2010
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5D6I
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![BU of 5d6i by Molmil](/molmil-images/mine/5d6i) | DgkA - CIM | Descriptor: | Diacylglycerol kinase | Authors: | Ma, P, Caffrey, M. | Deposit date: | 2015-08-12 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.091 Å) | Cite: | The cubicon method for concentrating membrane proteins in the cubic mesophase. Nat Protoc, 12, 2017
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4EI4
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![BU of 4ei4 by Molmil](/molmil-images/mine/4ei4) | JAK1 kinase (JH1 domain) in complex with compound 20 | Descriptor: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Steffek, M. | Deposit date: | 2012-04-04 | Release date: | 2012-07-04 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. J.Med.Chem., 55, 2012
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3PBT
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![BU of 3pbt by Molmil](/molmil-images/mine/3pbt) | Crystal structure of PBP3 complexed with MC-1 | Descriptor: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate, Penicillin-binding protein 3 | Authors: | Han, S, Evdokimov, A. | Deposit date: | 2010-10-20 | Release date: | 2010-12-22 | Last modified: | 2012-02-08 | Method: | X-RAY DIFFRACTION (1.641 Å) | Cite: | Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa. Proc.Natl.Acad.Sci.USA, 107, 2010
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4EM4
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![BU of 4em4 by Molmil](/molmil-images/mine/4em4) | Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor Pethyl-VS-CoA | Descriptor: | CHLORIDE ION, Coenzyme A disulfide reductase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Wallace, B.D, Edwards, J.S, Claiborne, A, Redinbo, M.R. | Deposit date: | 2012-04-11 | Release date: | 2012-10-17 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.821 Å) | Cite: | Turnover-Dependent Covalent Inactivation of Staphylococcus aureus Coenzyme A-Disulfide Reductase by Coenzyme A-Mimetics: Mechanistic and Structural Insights. Biochemistry, 51, 2012
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5AAW
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![BU of 5aaw by Molmil](/molmil-images/mine/5aaw) | Structure of a redesigned cross-reactive antibody to dengue virus with increased in vivo potency | Descriptor: | DENGUE SEROTYPE 4 ENVELOPE PROTEIN DOMAIN 3, SCFV513 | Authors: | Wong, Y, Robinson, L, Lescar, J, Sasisekharan, R. | Deposit date: | 2015-07-30 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.27 Å) | Cite: | Structure-Guided Design of an Anti-Dengue Antibody Directed to a Non-Immunodominant Epitope. Cell(Cambridge,Mass.), 162, 2015
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3PD8
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![BU of 3pd8 by Molmil](/molmil-images/mine/3pd8) | X-ray structure of the ligand-binding core of GluA2 in complex with (S)-7-HPCA at 2.5 A resolution | Descriptor: | (7S)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-7-carboxylic acid, ACETIC ACID, CACODYLATE ION, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2010-10-22 | Release date: | 2010-12-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.476 Å) | Cite: | Biostructural and pharmacological studies of bicyclic analogues of the 3-isoxazolol glutamate receptor agonist ibotenic acid. J. Med. Chem., 53, 2010
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3PBN
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![BU of 3pbn by Molmil](/molmil-images/mine/3pbn) | Crystal Structure of Apo PBP3 from Pseudomonas aeruginosa | Descriptor: | Penicillin-binding protein 3 | Authors: | Han, S. | Deposit date: | 2010-10-20 | Release date: | 2010-12-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa. Proc.Natl.Acad.Sci.USA, 107, 2010
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4ER0
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![BU of 4er0 by Molmil](/molmil-images/mine/4er0) | Crystal Structure of human DOT1L in complex with inhibitor FED1 | Descriptor: | 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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3PBS
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![BU of 3pbs by Molmil](/molmil-images/mine/3pbs) | Crystal structure of PBP3 complexed with aztreonam | Descriptor: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, Penicillin-binding protein 3 | Authors: | Han, S. | Deposit date: | 2010-10-20 | Release date: | 2010-12-22 | Last modified: | 2011-08-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa. Proc.Natl.Acad.Sci.USA, 107, 2010
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4ER7
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![BU of 4er7 by Molmil](/molmil-images/mine/4er7) | Crystal Structure of human DOT1L in complex with inhibitor SGC0947 | Descriptor: | 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, GLYCEROL, Histone-lysine N-methyltransferase, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Scopton, A, Li, Y, Nguyen, K.T, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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