7PUS
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![BU of 7pus by Molmil](/molmil-images/mine/7pus) | ERK5 in complex with Pyrrole Carboxamide scaffold | Descriptor: | 4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide, Mitogen-activated protein kinase 7 | Authors: | Tucker, J.A, Martin, M.P, Endicott, J.A, Noble, M.E.N. | Deposit date: | 2021-09-30 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Parallel Optimization of Potency and Pharmacokinetics Leading to the Discovery of a Pyrrole Carboxamide ERK5 Kinase Domain Inhibitor. J.Med.Chem., 65, 2022
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2HI3
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![BU of 2hi3 by Molmil](/molmil-images/mine/2hi3) | Solution structure of the homeodomain-only protein HOP | Descriptor: | Homeodomain-only protein | Authors: | Mackay, J.P, Kook, H, Epstein, J.A, Simpson, R.J, Yung, W.W. | Deposit date: | 2006-06-28 | Release date: | 2007-01-02 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Analysis of the structure and function of the transcriptional coregulator HOP Biochemistry, 45, 2006
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3BVD
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![BU of 3bvd by Molmil](/molmil-images/mine/3bvd) | Structure of Surface-engineered Cytochrome ba3 Oxidase from Thermus thermophilus under Xenon Pressure, 100psi 5min | Descriptor: | COPPER (II) ION, Cytochrome c oxidase polypeptide 2A, Cytochrome c oxidase subunit 1, ... | Authors: | Luna, V.M, Chen, Y, Fee, J.A, Stout, C.D. | Deposit date: | 2008-01-07 | Release date: | 2008-05-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.37 Å) | Cite: | Crystallographic Studies of Xe and Kr Binding within the Large Internal Cavity of Cytochrome ba3 from Thermus thermophilus: Structural Analysis and Role of Oxygen Transport Channels in the Heme-Cu Oxidases. Biochemistry, 47, 2008
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1YVF
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![BU of 1yvf by Molmil](/molmil-images/mine/1yvf) | Hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00729145 | Descriptor: | (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PROPENOIC ACID, CHLORIDE ION, GLYCEROL, ... | Authors: | Pfefferkorn, J.A, Greene, M.L, Nugent, R.A, Gross, R.J, Mitchell, M.A, Finzel, B.C, Harris, M.S, Wells, P.A, Shelly, J.A, Anstadt, R.A, Kilkuskie, R.E, Kopta, L.A, Schwende, F.J. | Deposit date: | 2005-02-15 | Release date: | 2005-04-19 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Inhibitors of HCV NS5B polymerase. Part 1: Evaluation of the southern region of (2Z)-2-(benzoylamino)-3-(5-phenyl-2-furyl)acrylic acid. Bioorg.Med.Chem.Lett., 15, 2005
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1Z4U
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![BU of 1z4u by Molmil](/molmil-images/mine/1z4u) | hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00799585 | Descriptor: | (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOXY)PHENYL]PROP-2-ENOIC ACID, CHLORIDE ION, GLYCEROL, ... | Authors: | Pfefferkorn, J.A, Greene, M, Nugent, R, Gross, R.J, Mitchell, M.A, Finzel, B.C, Harris, M.S, Wells, P.A, Shelly, J.A, Anstadt, R. | Deposit date: | 2005-03-16 | Release date: | 2005-06-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Inhibitors of HCV NS5B polymerase. Part 2: Evaluation of the northern region of (2Z)-2-benzoylamino-3-(4-phenoxy-phenyl)-acrylic acid Bioorg.Med.Chem.Lett., 15, 2005
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2ACL
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![BU of 2acl by Molmil](/molmil-images/mine/2acl) | Liver X-Receptor alpha Ligand Binding Domain with SB313987 | Descriptor: | 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE, Oxysterols receptor LXR-alpha, RETINOIC ACID, ... | Authors: | Jaye, M.C, Krawiec, J.A, Campobasso, N, Smallwood, A, Qiu, C, Lu, Q, Kerrigan, J.J. | Deposit date: | 2005-07-19 | Release date: | 2005-09-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of substituted maleimides as liver x receptor agonists and determination of a ligand-bound crystal structure. J.Med.Chem., 48, 2005
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8UZ7
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![BU of 8uz7 by Molmil](/molmil-images/mine/8uz7) | Crystal structure of a novel triose phosphate isomerase identified on the shrimp transcriptome | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Triosephosphate isomerase | Authors: | Sotelo-Mundo, R.R, Gomez-Yanes, A.C, Lopez-Zavala, A.A, Lopez-Garcia, J.A, Ochoa-Leyva, A. | Deposit date: | 2023-11-14 | Release date: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of a novel triose phosphate isomerase from shrimp To Be Published
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7ABS
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![BU of 7abs by Molmil](/molmil-images/mine/7abs) | Structure of human DCLRE1C/Artemis in complex with DNA - re-evaluation of 6WO0 | Descriptor: | DNA (5'-D(*CP*AP*GP*C)-3'), DNA (5'-D(P*GP*CP*GP*AP*TP*CP*AP*GP*CP*T)-3'), Protein artemis, ... | Authors: | Newman, J.A, Yosaatmadja, Y, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-09-08 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition. Nucleic Acids Res., 49, 2021
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5IJT
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![BU of 5ijt by Molmil](/molmil-images/mine/5ijt) | |
7ATF
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![BU of 7atf by Molmil](/molmil-images/mine/7atf) | Structure of EstD11 in complex with p-Nitrophenol | Descriptor: | ACETATE ION, EstD11, FORMIC ACID, ... | Authors: | Miguel-Ruano, V, Rivera, I, Hermoso, J.A. | Deposit date: | 2020-10-30 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Biochemical and Structural Characterization of a novel thermophilic esterase EstD11 provide catalytic insights for the HSL family. Comput Struct Biotechnol J, 19, 2021
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7AV5
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![BU of 7av5 by Molmil](/molmil-images/mine/7av5) | Structure of EstD11 in complex with Fluorescein | Descriptor: | ACETATE ION, EstD11, FLUORESCIN, ... | Authors: | Miguel-Ruano, V, Rivera, I, Hermoso, J.A. | Deposit date: | 2020-11-04 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Biochemical and Structural Characterization of a novel thermophilic esterase EstD11 provide catalytic insights for the HSL family. Comput Struct Biotechnol J, 19, 2021
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7AT0
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![BU of 7at0 by Molmil](/molmil-images/mine/7at0) | |
7APN
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![BU of 7apn by Molmil](/molmil-images/mine/7apn) | Structure of Lipase TL from bulk agarose grown crystal | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Lipase, ... | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Fernande-Penas, R, Verdugo-Escamilla, C. | Deposit date: | 2020-10-19 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Production of Cross-Linked Lipase Crystals at a Preparative Scale. Cryst.Growth Des., 21, 2021
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7APP
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![BU of 7app by Molmil](/molmil-images/mine/7app) | Structure of Lipase TL from capillary grown crystal in the presence of agarose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FORMIC ACID, Lipase, ... | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Fernande-Penas, R, Verdugo-Escamilla, C. | Deposit date: | 2020-10-19 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Production of Cross-Linked Lipase Crystals at a Preparative Scale. Cryst.Growth Des., 21, 2021
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7ATQ
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![BU of 7atq by Molmil](/molmil-images/mine/7atq) | Structure of EstD11 in complex with cyclohexane carboxylic acid | Descriptor: | ACETATE ION, EstD11, FORMIC ACID, ... | Authors: | Miguel-Ruano, V, Rivera, I, Hermoso, J.A. | Deposit date: | 2020-10-30 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Biochemical and Structural Characterization of a novel thermophilic esterase EstD11 provide catalytic insights for the HSL family. Comput Struct Biotechnol J, 19, 2021
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7AT4
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![BU of 7at4 by Molmil](/molmil-images/mine/7at4) | Structure of EstD11 in complex with Naproxen | Descriptor: | (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, EstD11, FORMIC ACID | Authors: | Miguel-Ruano, V, Rivera, I, Hermoso, J.A. | Deposit date: | 2020-10-28 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Biochemical and Structural Characterization of a novel thermophilic esterase EstD11 provide catalytic insights for the HSL family. Comput Struct Biotechnol J, 19, 2021
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7AUY
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![BU of 7auy by Molmil](/molmil-images/mine/7auy) | |
7AT2
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![BU of 7at2 by Molmil](/molmil-images/mine/7at2) | |
7AT3
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![BU of 7at3 by Molmil](/molmil-images/mine/7at3) | Structure of EstD11 in complex with Naproxen and methanol | Descriptor: | (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, EstD11, FORMIC ACID, ... | Authors: | Miguel-Ruano, V, Rivera, I, Hermoso, J.A. | Deposit date: | 2020-10-28 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Biochemical and Structural Characterization of a novel thermophilic esterase EstD11 provide catalytic insights for the HSL family. Comput Struct Biotechnol J, 19, 2021
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7ATD
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![BU of 7atd by Molmil](/molmil-images/mine/7atd) | Structure of inactive EstD11 S144A in complex with methyl-naproxen | Descriptor: | ACETATE ION, EstD11 S144A, FORMIC ACID, ... | Authors: | Miguel-Ruano, V, Rivera, I, Hermoso, J.A. | Deposit date: | 2020-10-29 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Biochemical and Structural Characterization of a novel thermophilic esterase EstD11 provide catalytic insights for the HSL family. Comput Struct Biotechnol J, 19, 2021
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7AJZ
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![BU of 7ajz by Molmil](/molmil-images/mine/7ajz) | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with NAG-NAM(tetrapeptide) | Descriptor: | 1,2-ETHANEDIOL, L,D-transpeptidase YcbB, NAG-NAM(tetrapeptide), ... | Authors: | Batuecas, M.T, Hermoso, J.A. | Deposit date: | 2020-09-29 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with NAG-NAM(tetrapeptide) To Be Published
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7AGZ
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![BU of 7agz by Molmil](/molmil-images/mine/7agz) | BsrV no-histagged | Descriptor: | Broad specificity amino-acid racemase, CHLORIDE ION, GLYCEROL, ... | Authors: | Carrasco-Lopez, C, Rojas-Altuve, A, Espaillat, A, Cava, F, Hermoso, J.A. | Deposit date: | 2020-09-23 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Binding of non-canonical peptidoglycan controls Vibrio cholerae broad spectrum racemase activity. Comput Struct Biotechnol J, 19, 2021
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7AJO
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![BU of 7ajo by Molmil](/molmil-images/mine/7ajo) | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with the cross-linking reaction intermediate | Descriptor: | (2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid, 1,2-ETHANEDIOL, L,D-transpeptidase YcbB | Authors: | Batuecas, M.T, Hermoso, J.A. | Deposit date: | 2020-09-29 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with the cross-linking reaction intermediate To Be Published
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7AJX
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![BU of 7ajx by Molmil](/molmil-images/mine/7ajx) | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with meropenem | Descriptor: | (2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, L,D-transpeptidase YcbB | Authors: | Batuecas, M.T, Hermoso, J.A. | Deposit date: | 2020-09-29 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with meropenem To Be Published
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7AJ9
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![BU of 7aj9 by Molmil](/molmil-images/mine/7aj9) | |