4EEU
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![BU of 4eeu by Molmil](/molmil-images/mine/4eeu) | Crystal structure of phiLOV2.1 | Descriptor: | FLAVIN MONONUCLEOTIDE, Phototropin-2 | Authors: | Hitomi, K, Christie, J.M, Arvai, A.S, Hartfield, K.A, Pratt, A.J, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2012-03-28 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.4068 Å) | Cite: | Structural Tuning of the Fluorescent Protein iLOV for Improved Photostability. J.Biol.Chem., 287, 2012
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5QCR
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![BU of 5qcr by Molmil](/molmil-images/mine/5qcr) | Crystal structure of BACE complex with BMC026 | Descriptor: | 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide, Beta-secretase 1, SULFATE ION | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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4D8L
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![BU of 4d8l by Molmil](/molmil-images/mine/4d8l) | Crystal structure of the 2-pyrone-4,6-dicarboxylic acid hydrolase from sphingomonas paucimobilis | Descriptor: | 2-pyrone-4,6-dicarbaxylate hydrolase | Authors: | Malashkevich, V.N, Toro, R, Bonanno, J, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2012-01-10 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and Catalytic Mechanism of LigI: Insight into the Amidohydrolase Enzymes of cog3618 and Lignin Degradation. Biochemistry, 51, 2012
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4D0O
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![BU of 4d0o by Molmil](/molmil-images/mine/4d0o) | AKAP13 (AKAP-Lbc) DH domain | Descriptor: | A-KINASE ANCHOR PROTEIN 13 | Authors: | Abdul Azeez, K.R, Shrestha, L, Krojer, T, Allerston, C, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A.M, Knapp, S, Klussmann, E, Elkins, J.M. | Deposit date: | 2014-04-29 | Release date: | 2014-05-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | The Crystal Structure of the Rhoa : Akap-Lbc Dh-Ph Domain Complex. Biochem.J., 464, 2014
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5QCZ
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![BU of 5qcz by Molmil](/molmil-images/mine/5qcz) | Crystal structure of BACE complex with BMC015 | Descriptor: | (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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4CR3
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![BU of 4cr3 by Molmil](/molmil-images/mine/4cr3) | Deep classification of a large cryo-EM dataset defines the conformational landscape of the 26S proteasome | Descriptor: | 26S PROTEASE REGULATORY SUBUNIT 4 HOMOLOG, 26S PROTEASE REGULATORY SUBUNIT 6A, 26S PROTEASE REGULATORY SUBUNIT 6B HOMOLOG, ... | Authors: | Unverdorben, P, Beck, F, Sledz, P, Schweitzer, A, Pfeifer, G, Plitzko, J.M, Baumeister, W, Foerster, F. | Deposit date: | 2014-02-25 | Release date: | 2014-04-02 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (9.3 Å) | Cite: | Deep Classification of a Large Cryo-Em Dataset Defines the Conformational Landscape of the 26S Proteasome. Proc.Natl.Acad.Sci.USA, 111, 2014
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1JVP
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4D0Z
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![BU of 4d0z by Molmil](/molmil-images/mine/4d0z) | GalNAc-T2 crystal soaked with UDP-5SGalNAc, mEA2 and manganese (Higher resolution dataset) | Descriptor: | (2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose, ... | Authors: | Lira-Navarrete, E, Iglesias-Fernandez, J, Zandberg, W.F, Companon, I, Kong, Y, Corzana, F, Pinto, B.M, Clausen, H, Peregrina, J.M, Vocadlo, D, Rovira, C, Hurtado-Guerrero, R. | Deposit date: | 2014-04-30 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Substrate-Guided Front-Face Reaction Revealed by Combined Structural Snapshots and Metadynamics for the Polypeptide N- Acetylgalactosaminyltransferase 2. Angew.Chem.Int.Ed.Engl., 53, 2014
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4D9T
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![BU of 4d9t by Molmil](/molmil-images/mine/4d9t) | Rsk2 C-terminal Kinase Domain with inhibitor (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate | Descriptor: | Ribosomal protein S6 kinase alpha-3, SODIUM ION, methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate | Authors: | Serafimova, I.M, Pufall, M.A, Krishnan, S, Duda, K, Cohen, M.S, Maglathlin, R.L, McFarland, J.M, Miller, R.M, Frodin, M, Taunton, J. | Deposit date: | 2012-01-12 | Release date: | 2012-04-25 | Last modified: | 2012-05-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles. Nat.Chem.Biol., 8, 2012
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1K2B
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![BU of 1k2b by Molmil](/molmil-images/mine/1k2b) | Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance | Descriptor: | N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, PROTEASE RETROPEPSIN | Authors: | Mahalingam, B, Boross, P, Wang, Y.-F, Louis, J.M, Fischer, C, Tozser, J, W Harrison, R, Weber, I.T. | Deposit date: | 2001-09-26 | Release date: | 2002-07-10 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Combining mutations in HIV-1 protease to understand mechanisms of resistance. Proteins, 48, 2002
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1JRQ
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![BU of 1jrq by Molmil](/molmil-images/mine/1jrq) | X-ray Structure Analysis of the Role of the Conserved Tyrosine-369 in Active Site of E. coli Amine Oxidase | Descriptor: | CALCIUM ION, COPPER (II) ION, Copper amine oxidase | Authors: | Murray, J.M, Kurtis, C.R, Tambarajah, W, Saysell, C.G, Wilmot, C.M, Parsons, M.R, Phillips, S.E.V, Knowles, P.F, McPherson, M.J. | Deposit date: | 2001-08-14 | Release date: | 2001-11-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Conserved tyrosine-369 in the active site of Escherichia coli copper amine oxidase is not essential. Biochemistry, 40, 2001
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5QCV
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![BU of 5qcv by Molmil](/molmil-images/mine/5qcv) | Crystal structure of BACE complex with BMC023 | Descriptor: | (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD0
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![BU of 5qd0 by Molmil](/molmil-images/mine/5qd0) | Crystal structure of BACE complex withBMC006 | Descriptor: | (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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4DFY
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1JU3
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![BU of 1ju3 by Molmil](/molmil-images/mine/1ju3) | BACTERIAL COCAINE ESTERASE COMPLEX WITH TRANSITION STATE ANALOG | Descriptor: | PHENYL BORONIC ACID, cocaine esterase | Authors: | Larsen, N.A, Turner, J.M, Stevens, J, Rosser, S.J, Basran, A, Lerner, R.A, Bruce, N.C, Wilson, I.A. | Deposit date: | 2001-08-23 | Release date: | 2001-12-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystal structure of a bacterial cocaine esterase. Nat.Struct.Biol., 9, 2002
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4DKP
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![BU of 4dkp by Molmil](/molmil-images/mine/4dkp) | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AWS-I-50 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide, ... | Authors: | Kwon, Y.D, LaLonde, J.M, Jones, D.M, Sun, A.W, Courter, J.R, Soeta, T, Kobayashi, T, Princiotto, A.M, Wu, X, Mascola, J, Schon, A, Freire, E, Sodroski, J, Madani, N, Smith III, A.B, Kwong, P.D. | Deposit date: | 2012-02-03 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7978 Å) | Cite: | Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors. J.Med.Chem., 55, 2012
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1JNP
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![BU of 1jnp by Molmil](/molmil-images/mine/1jnp) | Crystal Structure of Murine Tcl1 at 2.5 Resolution | Descriptor: | T-CELL LEUKEMIA/LYMPHOMA PROTEIN 1A | Authors: | Petock, J.M, Torshin, I.Y, Wang, Y.F, DuBois, G.C, Croce, C.M, Harrison, R.W, Weber, I.T. | Deposit date: | 2001-07-24 | Release date: | 2001-11-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of murine Tcl1 at 2.5 A resolution and implications for the TCL oncogene family. Acta Crystallogr.,Sect.D, 57, 2001
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4DG2
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4EDT
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![BU of 4edt by Molmil](/molmil-images/mine/4edt) | The structure of the S. aureus DnaG RNA Polymerase Domain bound to ppGpp and Manganese | Descriptor: | BENZAMIDINE, DNA primase, GUANOSINE-5',3'-TETRAPHOSPHATE, ... | Authors: | Rymer, R.U, Solorio, F.A, Chu, C, Corn, J.E, Wang, J.D, Berger, J.M. | Deposit date: | 2012-03-27 | Release date: | 2012-07-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.005 Å) | Cite: | Binding Mechanism of Metal-NTP Substrates and Stringent-Response Alarmones to Bacterial DnaG-Type Primases. Structure, 20, 2012
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4EDR
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![BU of 4edr by Molmil](/molmil-images/mine/4edr) | The structure of the S. aureus DnaG RNA Polymerase Domain bound to UTP and Manganese | Descriptor: | BENZAMIDINE, DNA primase, MANGANESE (II) ION, ... | Authors: | Rymer, R.U, Solorio, F.A, Chu, C, Corn, J.E, Wang, J.D, Berger, J.M. | Deposit date: | 2012-03-27 | Release date: | 2012-07-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Binding Mechanism of Metal-NTP Substrates and Stringent-Response Alarmones to Bacterial DnaG-Type Primases. Structure, 20, 2012
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1K6S
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![BU of 1k6s by Molmil](/molmil-images/mine/1k6s) | STRUCTURE OF THE CLASS D BETA-LACTAMASE OXA-10 IN COMPLEX WITH A PHENYLBORONIC ACID | Descriptor: | 4-IODO-ACETAMIDO PHENYLBORONIC ACID, Beta-lactamase PSE-2, CALCIUM ION, ... | Authors: | Kerff, F, Fonze, E, Sauvage, E, Frere, J.M, Charlier, P. | Deposit date: | 2001-10-17 | Release date: | 2003-06-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | CRYSTAL STRUCTURE OF CLASS D BETA-LACTAMASE OXA-10 IN COMPLEX WITH DIFFERENT SUBSTRATES AND ONE INHIBITOR. To be Published
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1K6R
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![BU of 1k6r by Molmil](/molmil-images/mine/1k6r) | STRUCTURE OF THE CLASS D BETA-LACTAMASE OXA-10 IN COMPLEX WITH MOXALACTAM | Descriptor: | (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMINO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZINE-4-CARBO XYLIC ACID, Beta-lactamase PSE-2 | Authors: | Kerff, F, Fonze, E, Sauvage, E, Frere, J.M, Charlier, P. | Deposit date: | 2001-10-17 | Release date: | 2003-06-24 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | CRYSTAL STRUCTURE OF CLASS D BETA-LACTAMASE OXA-10 IN COMPLEX WITH DIFFERENT SUBSTRATES AND ONE INHIBITOR. To be Published
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1K4E
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![BU of 1k4e by Molmil](/molmil-images/mine/1k4e) | CRYSTAL STRUCTURE OF THE CLASS D BETA-LACTAMASES OXA-10 DETERMINED BY MAD PHASING WITH SELENOMETHIONINE | Descriptor: | Beta-lactamase PSE-2, SULFATE ION | Authors: | Kerff, F, Fonze, E, Bouillene, F, Frere, J.M, Charlier, P. | Deposit date: | 2001-10-08 | Release date: | 2001-10-31 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | STRUCTURE OF CLASS D BETA-LACTAMASE OXA-2 To be Published
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1K4W
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![BU of 1k4w by Molmil](/molmil-images/mine/1k4w) | X-ray structure of the orphan nuclear receptor ROR beta ligand-binding domain in the active conformation | Descriptor: | Nuclear receptor ROR-beta, STEARIC ACID, steroid receptor coactivator-1 | Authors: | Stehlin, C, Wurtz, J.M, Steinmetz, A, Greiner, E, Schuele, R, Moras, D, Renaud, J.P. | Deposit date: | 2001-10-09 | Release date: | 2002-04-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | X-ray structure of the orphan nuclear receptor RORbeta ligand-binding domain in the active conformation. EMBO J., 20, 2001
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2N7A
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![BU of 2n7a by Molmil](/molmil-images/mine/2n7a) | Solution structure of the human Siglec-8 lectin domain | Descriptor: | Sialic acid-binding Ig-like lectin 8 | Authors: | Proepster, J.M, Yang, F, Rabbani, S, Ernst, B, Allain, F.H.-T, Schubert, M. | Deposit date: | 2015-09-07 | Release date: | 2016-07-06 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Structural basis for sulfation-dependent self-glycan recognition by the human immune-inhibitory receptor Siglec-8. Proc.Natl.Acad.Sci.USA, 113, 2016
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