1NY6
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![BU of 1ny6 by Molmil](/molmil-images/mine/1ny6) | Crystal structure of sigm54 activator (AAA+ ATPase) in the active state | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, transcriptional regulator (NtrC family) | Authors: | Lee, S.Y, de la Torre, A, Kustu, S, Nixon, B.T, Wemmer, D.E. | Deposit date: | 2003-02-11 | Release date: | 2003-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Regulation of the transcriptional activator NtrC1: structural studies of the regulatory and AAA+ ATPase domains Genes Dev., 17, 2003
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1NNF
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![BU of 1nnf by Molmil](/molmil-images/mine/1nnf) | Crystal Structure Analysis of Haemophlius Influenzae Ferric-ion Binding Protein H9Q Mutant Form | Descriptor: | FE (III) ION, Iron-utilization periplasmic protein, {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID | Authors: | Shouldice, S.R, Dougan, D.R, Skene, R.J, Tari, L.W, McRee, D.E, Yu, R.-H, Schryvers, A.B. | Deposit date: | 2003-01-13 | Release date: | 2003-04-01 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | High Resolution Structure of an Alternate Form of the Ferric ion Binding Protein from Haemophilus influenzae J.Biol.Chem., 278, 2003
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1OJQ
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![BU of 1ojq by Molmil](/molmil-images/mine/1ojq) | The crystal structure of C3stau2 from S. aureus | Descriptor: | ADP-RIBOSYLTRANSFERASE | Authors: | Evans, H.R, Sutton, J.M, Holloway, D.E, Ayriss, J, Shone, C.C, Acharya, K.R. | Deposit date: | 2003-07-15 | Release date: | 2003-08-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | The Crystal Structure of C3Stau2 from Staphylococcus Aureus and its Complex with Nad J.Biol.Chem., 278, 2003
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1OJ9
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![BU of 1oj9 by Molmil](/molmil-images/mine/1oj9) | HUMAN MONOAMINE OXIDASE B IN COMPLEX WITH 1,4-DIPHENYL-2-BUTENE | Descriptor: | 1,4-DIPHENYL-2-BUTENE, AMINE OXIDASE [FLAVIN-CONTAINING] B, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Binda, C, Edmondson, D.E, Mattevi, A. | Deposit date: | 2003-07-08 | Release date: | 2003-08-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Insights Into the Mode of Inhibition of Human Mitochondrial Monoamine Oxidase B from High-Resolution Crystal Structures Proc.Natl.Acad.Sci.USA, 100, 2003
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8GJM
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![BU of 8gjm by Molmil](/molmil-images/mine/8gjm) | 17b10 fab in complex with full-length SARS-CoV-2 Spike G614 trimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kwon, H.J, Zhang, J, Kosikova, M, Tang, W.C, Rodriguez, U.O, Peng, H.Q, Meseda, C.A, Pedro, C.L, Schmeisser, F, Lu, J.M, Zhou, B, Davis, C.T, Wentworth, D.E, Chen, W.H, Shriver, M.C, Pasetti, M.F, Weir, J.P, Chen, B, Xie, H. | Deposit date: | 2023-03-16 | Release date: | 2023-04-05 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Distinct in vitro and in vivo neutralization profiles of monoclonal antibodies elicited by the receptor binding domain of the ancestral SARS-CoV-2. J Med Virol, 95, 2023
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8GJN
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![BU of 8gjn by Molmil](/molmil-images/mine/8gjn) | 17B10 fab in complex with up-RBD of SARS-CoV-2 Spike G614 trimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of 17B10 Fab, Light chain of 17B10 Fab, ... | Authors: | Kwon, H.J, Zhang, J, Kosikova, M, Tang, W.C, Rodriguez, U.O, Peng, H.Q, Meseda, C.A, Pedro, C.L, Schmeisser, F, Lu, J.M, Zhou, B, Davis, C.T, Wentworth, D.E, Chen, W.H, Shriver, M.C, Pasetti, M.F, Weir, J.P, Chen, B, Xie, H. | Deposit date: | 2023-03-16 | Release date: | 2023-04-05 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Distinct in vitro and in vivo neutralization profiles of monoclonal antibodies elicited by the receptor binding domain of the ancestral SARS-CoV-2. J Med Virol, 95, 2023
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1OJC
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![BU of 1ojc by Molmil](/molmil-images/mine/1ojc) | |
1P8S
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![BU of 1p8s by Molmil](/molmil-images/mine/1p8s) | Structural and Functional Importance of First-Shell Metal Ligands in the Binuclear Manganese Cluster of Arginase I. | Descriptor: | Arginase 1, MANGANESE (II) ION | Authors: | Cama, E, Emig, F.A, Ash, D.E, Christianson, D.W. | Deposit date: | 2003-05-07 | Release date: | 2003-06-17 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural and functional importance of first-shell metal ligands in the binuclear
manganese cluster of arginase I Biochemistry, 42, 2003
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8G69
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![BU of 8g69 by Molmil](/molmil-images/mine/8g69) | Wildtype PTP1b in complex with DES5743 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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8G67
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![BU of 8g67 by Molmil](/molmil-images/mine/8g67) | Wildtype PTP1b in complex with DES4884 | Descriptor: | 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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1OJZ
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![BU of 1ojz by Molmil](/molmil-images/mine/1ojz) | The crystal structure of C3stau2 from S. aureus with NAD | Descriptor: | ADP-RIBOSYLTRANSFERASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Evans, H.R, Sutton, J.M, Holloway, D.E, Ayriss, J, Shone, C.C, Acharya, K.R. | Deposit date: | 2003-07-16 | Release date: | 2003-08-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | The Crystal Structure of C3Stau2 from Staphylococcus Aureus and its Complex with Nad J.Biol.Chem., 278, 2003
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8G6A
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![BU of 8g6a by Molmil](/molmil-images/mine/8g6a) | Wildtype PTP1b in complex with DES6016 | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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8G68
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![BU of 8g68 by Molmil](/molmil-images/mine/8g68) | Wildtype PTP1b in complex with DES5742 | Descriptor: | 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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8G65
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![BU of 8g65 by Molmil](/molmil-images/mine/8g65) | Wildtype PTP1b in complex with DES4799 | Descriptor: | 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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4ZLO
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![BU of 4zlo by Molmil](/molmil-images/mine/4zlo) | Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1 | Descriptor: | 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine, GLYCEROL, Serine/threonine-protein kinase PAK 1 | Authors: | Bellamacina, C.R, Bussiere, D.E. | Deposit date: | 2015-05-01 | Release date: | 2015-08-05 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor. Acs Med.Chem.Lett., 6, 2015
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4NHP
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![BU of 4nhp by Molmil](/molmil-images/mine/4nhp) | X-ray structure of the complex between the hen egg white lysozyme and pentachlorocarbonyliridate (III) (4 days) | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION, ... | Authors: | Petruk, A.A, Bikiel, D.E, Vergara, A, Merlino, A. | Deposit date: | 2013-11-05 | Release date: | 2014-09-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Interaction between proteins and Ir based CO releasing molecules: mechanism of adduct formation and CO release. Inorg.Chem., 53, 2014
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4NHT
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![BU of 4nht by Molmil](/molmil-images/mine/4nht) | X-ray structure of the complex between hen egg white lysozyme and pentachlorocarbonyliridate(III) (6 days) | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION, ... | Authors: | Petruk, A.A, Bikiel, D.E, Vergara, A, Merlino, A. | Deposit date: | 2013-11-05 | Release date: | 2014-09-17 | Last modified: | 2015-06-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Interaction between proteins and Ir based CO releasing molecules: mechanism of adduct formation and CO release. Inorg.Chem., 53, 2014
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5I1P
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![BU of 5i1p by Molmil](/molmil-images/mine/5i1p) | Villin headpiece subdomain with a Lys30 to beta-3-homolysine substitution | Descriptor: | D-Villin headpiece subdomain, ETHANOL, Villin-1 | Authors: | Kreitler, D.F, Mortenson, D.E, Gellman, S.H, Forest, K.T. | Deposit date: | 2016-02-05 | Release date: | 2016-05-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Effects of Single alpha-to-beta Residue Replacements on Structure and Stability in a Small Protein: Insights from Quasiracemic Crystallization. J.Am.Chem.Soc., 138, 2016
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5I1O
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![BU of 5i1o by Molmil](/molmil-images/mine/5i1o) | Villin headpiece subdomain with a Gln26 to ACPC substitution | Descriptor: | D-Villin headpiece subdomain, Villin-1 | Authors: | Kreitler, D.F, Mortenson, D.E, Gellman, S.H, Forest, K.T. | Deposit date: | 2016-02-05 | Release date: | 2016-05-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.348 Å) | Cite: | Effects of Single alpha-to-beta Residue Replacements on Structure and Stability in a Small Protein: Insights from Quasiracemic Crystallization. J.Am.Chem.Soc., 138, 2016
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4NHS
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![BU of 4nhs by Molmil](/molmil-images/mine/4nhs) | X-ray structure of the complex between hen egg white lysozyme and pentachlorocarbonyliridate(III) (9 days) | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION, ... | Authors: | Petruk, A.A, Bikiel, D.E, Vergara, A, Merlino, A. | Deposit date: | 2013-11-05 | Release date: | 2014-09-17 | Last modified: | 2015-06-24 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Interaction between proteins and Ir based CO releasing molecules: mechanism of adduct formation and CO release. Inorg.Chem., 53, 2014
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4NIJ
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![BU of 4nij by Molmil](/molmil-images/mine/4nij) | X-ray structure of the complex between hen egg white lysozyme and pentachlorocarbonyliridate(III) (30 days) | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION, ... | Authors: | Petruk, A.A, Bikiel, D.E, Vergara, A, Merlino, A. | Deposit date: | 2013-11-06 | Release date: | 2014-09-17 | Last modified: | 2015-06-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Interaction between proteins and Ir based CO releasing molecules: mechanism of adduct formation and CO release. Inorg.Chem., 53, 2014
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8FZZ
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![BU of 8fzz by Molmil](/molmil-images/mine/8fzz) | |
4YJ3
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![BU of 4yj3 by Molmil](/molmil-images/mine/4yj3) | Crystal structure of tubulin bound to compound 2 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine, CALCIUM ION, ... | Authors: | McNamara, D.E, Torres, J.Z, Yeates, T.O. | Deposit date: | 2015-03-03 | Release date: | 2015-05-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.75 Å) | Cite: | Structures of potent anticancer compounds bound to tubulin. Protein Sci., 24, 2015
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5I1S
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![BU of 5i1s by Molmil](/molmil-images/mine/5i1s) | Villin headpiece subdomain with a Lys30 to APC substitution | Descriptor: | D-Villin headpiece subdomain, Villin-1 | Authors: | Kreitler, D.F, Mortenson, D.E, Gellman, S.H, Forest, K.T. | Deposit date: | 2016-02-05 | Release date: | 2016-05-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Effects of Single alpha-to-beta Residue Replacements on Structure and Stability in a Small Protein: Insights from Quasiracemic Crystallization. J.Am.Chem.Soc., 138, 2016
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4MUA
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![BU of 4mua by Molmil](/molmil-images/mine/4mua) | Schistosoma mansoni (Blood Fluke) Sulfotransferase | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, SODIUM ION, Sulfotransferase | Authors: | Valentim, C.L.L, Cioli, D, Chevalier, F.D, Cao, X, Taylor, A.B, Holloway, S.P, Pica-Mattoccia, L, Guidi, A, Basso, A, Tsai, I.J, Berriman, M, Carvalho-Queiroz, C, Almeida, M, Aguilar, H, Frantz, D.E, Hart, P.J, Anderson, T.J.C, LoVerde, P.T. | Deposit date: | 2013-09-21 | Release date: | 2013-12-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Genetic and molecular basis of drug resistance and species-specific drug action in schistosome parasites. Science, 342, 2013
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