7ZKX
 
 | | SRPK2 IN COMPLEX WITH INHIBITOR | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide, ... | | Authors: | Graedler, U. | | Deposit date: | 2022-04-13 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core.
J.Med.Chem., 66, 2023
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1KSR
 | | THE REPEATING SEGMENTS OF THE F-ACTIN CROSS-LINKING GELATION FACTOR (ABP-120) HAVE AN IMMUNOGLOBULIN FOLD, NMR, 20 STRUCTURES | | Descriptor: | GELATION FACTOR | | Authors: | Fucini, P, Renner, C, Herberhold, C, Noegel, A.A, Holak, T.A. | | Deposit date: | 1997-02-07 | | Release date: | 1997-08-20 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The repeating segments of the F-actin cross-linking gelation factor (ABP-120) have an immunoglobulin-like fold.
Nat.Struct.Biol., 4, 1997
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4Y47
 | | Endothiapepsin in complex with fragment 162 | | Descriptor: | 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ACETATE ION, Endothiapepsin, ... | | Authors: | Krimmer, S.G, Krug, M, Uehlein, M, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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5DQ2
 | | Endothiapepsin in complex with fragment 48 | | Descriptor: | 1,2-ETHANEDIOL, Endothiapepsin, GLYCEROL, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | | Deposit date: | 2015-09-14 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.514 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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6DXG
 | | amidobenzimidazole (ABZI) STING agonists | | Descriptor: | 2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide, CALCIUM ION, Stimulator of interferon protein | | Authors: | Concha, N.O. | | Deposit date: | 2018-06-28 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.905 Å) | | Cite: | Design of amidobenzimidazole STING receptor agonists with systemic activity.
Nature, 564, 2018
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6DXL
 | | Linked amidobenzimidazole STING agonist | | Descriptor: | 1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}, CALCIUM ION, Stimulator of interferon protein | | Authors: | Concha, N.O. | | Deposit date: | 2018-06-29 | | Release date: | 2018-11-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Design of amidobenzimidazole STING receptor agonists with systemic activity.
Nature, 564, 2018
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2I59
 | | Solution structure of RGS10 | | Descriptor: | Regulator of G-protein signaling 10 | | Authors: | Fedorov, O, Higman, V.A, Diehl, A, Leidert, M, Lemak, A, Schmieder, P, Oschkinat, H, Elkins, J, Soundarajan, M, Doyle, D.A, Arrowsmith, C, Sundstrom, M, Weigelt, J, Edwards, A, Ball, L.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-08-24 | | Release date: | 2006-10-31 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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2JNU
 | | Solution structure of the RGS domain of human RGS14 | | Descriptor: | Regulator of G-protein signaling 14 | | Authors: | Dowler, E.F, Diehl, A, Bray, J, Elkins, J, Soundararajan, M, Doyle, D.A, Gileadi, C, Phillips, C, Schoch, G.A, Yang, X, Brockmann, C, Leidert, M, Rehbein, K, Schmieder, P, Kuhne, R, Higman, V.A, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, Oschkinat, H, Ball, L.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-02-02 | | Release date: | 2007-02-27 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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4EFX
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7AKI
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-1]-NH2 | | Descriptor: | (3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide, NITRATE ION, Protein enabled homolog | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2020-10-01 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4Y36
 | | Endothiapepsin in complex with fragment 4 | | Descriptor: | 1,2-ETHANEDIOL, 3-methylbenzohydrazide, Endothiapepsin, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3P
 | | Endothiapepsin in complex with fragment 17 | | Descriptor: | 1-(6-methylpyrimidin-4-yl)azepane, Endothiapepsin, GLYCEROL | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3E
 | | Endothiapepsin in complex with fragment 5 | | Descriptor: | 1H-isoindol-3-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y4U
 | | Endothiapepsin in complex with fragment 14 | | Descriptor: | 1-(4-bromo-2-chlorophenyl)-3-methylthiourea, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.754 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3W
 | | Endothiapepsin in complex with fragment 35 | | Descriptor: | (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine, 1,2-ETHANEDIOL, Endothiapepsin, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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7A5M
 | | ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-17]-OMe | | Descriptor: | Ac-[2-Cl-F]-[ProM-2]-[ProM-17]-OMe, NITRATE ION, Protein enabled homolog | | Authors: | Barone, M, Roske, Y. | | Deposit date: | 2020-08-21 | | Release date: | 2020-10-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.78 Å) | | Cite: | Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4Y3Z
 | | Endothiapepsin in complex with fragment 41 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Endothiapepsin, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y43
 | | Endothiapepsin in complex with fragment 42 | | Descriptor: | (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine, 1,2-ETHANEDIOL, Endothiapepsin, ... | | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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8AEP
 | | Reductase domain of the carboxylate reductase of Neurospora crassa | | Descriptor: | Acetyl-CoA synthetase-like protein, CHLORIDE ION, SULFATE ION | | Authors: | Daniel, B, Schrufer, A, Marlene, L, Sagmeister, T, Pavkov-Keller, T. | | Deposit date: | 2022-07-13 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of the Reductase Domain of a Fungal Carboxylic Acid Reductase and Its Substrate Scope in Thioester and Aldehyde Reduction.
Acs Catalysis, 12, 2022
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1SRY
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5CE4
 | | High Resolution X-Ray and Neutron diffraction structure of H-FABP | | Descriptor: | Fatty acid-binding protein, heart, OLEIC ACID | | Authors: | Podjarny, A.D, Howard, E.I, Blakeley, M.P, Guillot, B. | | Deposit date: | 2015-07-06 | | Release date: | 2016-03-09 | | Last modified: | 2024-05-08 | | Method: | NEUTRON DIFFRACTION (0.98 Å), X-RAY DIFFRACTION | | Cite: | High-resolution neutron and X-ray diffraction room-temperature studies of an H-FABP-oleic acid complex: study of the internal water cluster and ligand binding by a transferred multipolar electron-density distribution.
Iucrj, 3, 2016
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5K8Z
 | | Crystal structure of dimeric chlorite dismutase from Cyanothece sp. PCC7425 (pH 8.5) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, Chlorite dismutase, ... | | Authors: | Puehringer, D, Schaffner, I, Mlynek, G, Obinger, C, Djinovic-Carugo, K. | | Deposit date: | 2016-05-31 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Molecular Mechanism of Enzymatic Chlorite Detoxification: Insights from Structural and Kinetic Studies.
ACS Catal, 7, 2017
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3U4N
 | | A novel covalently linked insulin dimer | | Descriptor: | Insulin A chain, Insulin B chain | | Authors: | Norrman, M, Vinther, T.N. | | Deposit date: | 2011-10-10 | | Release date: | 2012-04-11 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Novel covalently linked insulin dimer engineered to investigate the function of insulin dimerization.
Plos One, 7, 2012
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2JS9
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6QAY
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