5S9P
 
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
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5S9Q
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
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5N71
 | | CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) | | Descriptor: | DI(HYDROXYETHYL)ETHER, Putative cathepsin d, SULFATE ION | | Authors: | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | | Deposit date: | 2017-02-17 | | Release date: | 2017-12-27 | | Last modified: | 2018-03-28 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite.
Cell Chem Biol, 25, 2018
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5N7Q
 | | CRYSTAL STRUCTURE OF MATURE CATHEPSIN D FROM THE TICK IXODES RICINUS (IRCD1) IN COMPLEX WITH THE INHIBITOR PEPSTATIN A | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, PEPSTATIN A, ... | | Authors: | Brynda, J, Hanova, I, Hobizalova, R, Mares, M. | | Deposit date: | 2017-02-21 | | Release date: | 2017-12-27 | | Last modified: | 2018-06-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Novel Structural Mechanism of Allosteric Regulation of Aspartic Peptidases via an Evolutionarily Conserved Exosite.
Cell Chem Biol, 25, 2018
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3KXW
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7JYD
 | | Human Liver Receptor Homolog-1 in Complex with 10CA and a Fragment of Tif2 | | Descriptor: | 10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | D'Agostino, E.H, Mays, S.G, Ortlund, E.A. | | Deposit date: | 2020-08-30 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tapping into a phospholipid-LRH-1 axis yields a powerful anti-inflammatory agent with in vivo activity against colitis
To Be Published
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7JYE
 | | Human Liver Receptor Homolog-1 in Complex with 9ChoP and a Fragment of Tif2 | | Descriptor: | 9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | D'Agostino, E.H, Mays, S.G, Ortlund, E.A. | | Deposit date: | 2020-08-30 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.551 Å) | | Cite: | Tapping into a phospholipid-LRH-1 axis yields a powerful anti-inflammatory agent with in vivo activity against colitis
To Be Published
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7L7C
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7L76
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5S9R
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMS-986158, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | | Descriptor: | 1,2-ETHANEDIOL, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4, ... | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
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7LUI
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7LSM
 | | Crystal structure of E.coli DsbA in complex with bile salt taurocholate | | Descriptor: | DI(HYDROXYETHYL)ETHER, TAUROCHOLIC ACID, Thiol:disulfide interchange protein DsbA | | Authors: | Wang, G, Heras, B. | | Deposit date: | 2021-02-18 | | Release date: | 2021-12-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | Selective Binding of Small Molecules to Vibrio cholerae DsbA Offers a Starting Point for the Design of Novel Antibacterials.
Chemmedchem, 17, 2022
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7LHP
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4NL4
 | | PriA Helicase Bound to ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Primosome assembly protein PriA, ZINC ION | | Authors: | Bhattacharyya, B, George, N.P, Keck, J.L. | | Deposit date: | 2013-11-13 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural mechanisms of PriA-mediated DNA replication restart.
Proc.Natl.Acad.Sci.USA, 111, 2014
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7MCF
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | | Descriptor: | 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4 | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-02 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Development of BET inhibitors as potential treatments for cancer: A search for structural diversity.
Bioorg.Med.Chem.Lett., 44, 2021
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4NL8
 | | PriA Helicase Bound to SSB C-terminal Tail Peptide | | Descriptor: | Primosome assembly protein PriA, Single-stranded DNA-binding protein, ZINC ION | | Authors: | Bhattacharyya, B, George, N.P, Thurmes, T.M, Keck, J.L. | | Deposit date: | 2013-11-13 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (4.08 Å) | | Cite: | Structural mechanisms of PriA-mediated DNA replication restart.
Proc.Natl.Acad.Sci.USA, 111, 2014
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7MCE
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol | | Descriptor: | 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol, Bromodomain-containing protein 4 | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-02 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Development of BET inhibitors as potential treatments for cancer: A new carboline chemotype.
Bioorg.Med.Chem.Lett., 51, 2021
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7D3D
 | | Crystal structure of SPOP bound with a peptide | | Descriptor: | GLU-VAL-SER-ILE-ILE-GLN-GLY-ALA-ASP-SER-THR-THR, GLYCEROL, Speckle-type POZ protein | | Authors: | Yang, C.-G, Gan, J.H. | | Deposit date: | 2020-09-18 | | Release date: | 2020-11-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | A peptide binder of E3 ligase adaptor SPOP disrupts oncogenic SPOP-protein interactions in kidney cancer cells.
Chin.J.Chem., 39, 2021
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7YE6
 | | BAM-EspP complex structure with BamA-N427C/EspP-R1297C mutations in nanodisc | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Shen, C, Chang, S, Luo, Q, Zhang, Z, Luo, B, Lu, G, Zhu, X, Wei, X, Dong, C, Zhang, X, Tang, X, Dong, H. | | Deposit date: | 2022-07-05 | | Release date: | 2023-07-12 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis of BAM-mediated outer membrane beta-barrel protein assembly.
Nature, 617, 2023
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7YE4
 | | BAM-EspP complex structure with BamA-G431C and G781C/EspP-N1293C and A1043C mutations in nanodisc | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Shen, C, Chang, S, Luo, Q, Zhang, Z, Luo, B, Lu, G, Zhu, X, Wei, X, Dong, C, Zhang, X, Tang, X, Dong, H. | | Deposit date: | 2022-07-05 | | Release date: | 2023-07-12 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis of BAM-mediated outer membrane beta-barrel protein assembly.
Nature, 617, 2023
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1AGA
 | | THE AGAROSE DOUBLE HELIX AND ITS FUNCTION IN AGAROSE GEL STRUCTURE | | Descriptor: | beta-D-galactopyranose-(1-4)-3,6-anhydro-alpha-L-galactopyranose-(1-3)-beta-D-galactopyranose-(1-4)-3,6-anhydro-alpha-L-galactopyranose-(1-3)-beta-D-galactopyranose-(1-4)-3,6-anhydro-alpha-L-galactopyranose | | Authors: | Arnott, S. | | Deposit date: | 1978-05-23 | | Release date: | 1980-03-28 | | Last modified: | 2024-02-07 | | Method: | FIBER DIFFRACTION (3 Å) | | Cite: | The agarose double helix and its function in agarose gel structure.
J.Mol.Biol., 90, 1974
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1CQQ
 | | TYPE 2 RHINOVIRUS 3C PROTEASE WITH AG7088 INHIBITOR | | Descriptor: | 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER, TYPE 2 RHINOVIRUS 3C PROTEASE | | Authors: | Matthews, D, Ferre, R.A. | | Deposit date: | 1999-08-10 | | Release date: | 1999-09-20 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-assisted design of mechanism-based irreversible inhibitors of human rhinovirus 3C protease with potent antiviral activity against multiple rhinovirus serotypes.
Proc.Natl.Acad.Sci.USA, 96, 1999
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7UZN
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 2-{(3M)-3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-8-FLUORO-5-[(S)-(OXAN-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-b]INDOL-7-YL}PROPAN-2-OL, TRIPLY DEUTERATED ON THE 4-METHYL GROUP | | Descriptor: | 1,2-ETHANEDIOL, 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4, ... | | Authors: | Sheriff, S. | | Deposit date: | 2022-05-09 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.685 Å) | | Cite: | Development of BET Inhibitors as Potential Treatments for Cancer: Optimization of Pharmacokinetic Properties.
Acs Med.Chem.Lett., 13, 2022
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5NGI
 | | Structure of XcpQN012 | | Descriptor: | Type II secretion system protein D | | Authors: | Cambillau, C, Roussel, A, Trinh, T.N. | | Deposit date: | 2017-03-17 | | Release date: | 2018-01-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Unraveling the Self-Assembly of the Pseudomonas aeruginosa XcpQ Secretin Periplasmic Domain Provides New Molecular Insights into Type II Secretion System Secreton Architecture and Dynamics.
MBio, 8, 2017
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4HYA
 | | HYALURONIC ACID, THE ROLE OF DIVALENT CATIONS IN CONFORMATION AND PACKING | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-alpha-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-alpha-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-alpha-D-glucopyranuronic acid, CALCIUM ION | | Authors: | Arnott, S. | | Deposit date: | 1977-11-20 | | Release date: | 1980-03-28 | | Last modified: | 2024-02-28 | | Method: | FIBER DIFFRACTION (3 Å) | | Cite: | Hyaluronic acid: the role of divalent cations in conformation and packing.
J.Mol.Biol., 117, 1977
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