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8ADF
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X-ray crystal structure of PPAR gamma ligand binding domain in complex with CZ39
Descriptor: (2R)-3-(4-bromophenyl)-2-(3-hydroxyphenyl)-4-oxidanyl-2H-furan-5-one, Peroxisome proliferator-activated receptor gamma
Authors:Capelli, D, Montanari, R, Pochetti, G, Meneghetti, F, Villa, S.
Deposit date:2022-07-08
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Biological Screening and Crystallographic Studies of Hydroxy gamma-Lactone Derivatives to Investigate PPAR gamma Phosphorylation Inhibition.
Biomolecules, 13, 2023
6U1H
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BU of 6u1h by Molmil
Thermus thermophilus D-alanine-D-alanine ligase in complex with ADP, phosphate, Mg2+ and K+
Descriptor: ADENOSINE-5'-DIPHOSPHATE, D-alanine--D-alanine ligase, MAGNESIUM ION, ...
Authors:Pederick, J.L, Bruning, J.B.
Deposit date:2019-08-15
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:d-Alanine-d-alanine ligase as a model for the activation of ATP-grasp enzymes by monovalent cations.
J.Biol.Chem., 295, 2020
6U1K
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BU of 6u1k by Molmil
Thermus thermophilus D-alanine-D-alanine ligase in complex with ADP, carbonate, D-alanine-D-alanine, Mg2+ and K+
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CARBONATE ION, D-ALANINE, ...
Authors:Pederick, J.L, Bruning, J.B.
Deposit date:2019-08-15
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:d-Alanine-d-alanine ligase as a model for the activation of ATP-grasp enzymes by monovalent cations.
J.Biol.Chem., 295, 2020
6U1J
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BU of 6u1j by Molmil
Thermus thermophilus D-alanine-D-alanine ligase in complex with ADP, phosphate, D-ala-D-ala, Mg2+ and K+
Descriptor: ADENOSINE-5'-DIPHOSPHATE, D-ALANINE, D-alanine--D-alanine ligase, ...
Authors:Pederick, J.L, Bruning, J.B, Thompson, A.P.
Deposit date:2019-08-15
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:d-Alanine-d-alanine ligase as a model for the activation of ATP-grasp enzymes by monovalent cations.
J.Biol.Chem., 295, 2020
6U1F
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BU of 6u1f by Molmil
Thermus thermophilus D-alanine-D-alanine ligase in complex with ATP, D-alanine-D-alanine, Mg2+ and Cs+
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CESIUM ION, D-ALANINE, ...
Authors:Pederick, J.L, Bruning, J.B.
Deposit date:2019-08-15
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:d-Alanine-d-alanine ligase as a model for the activation of ATP-grasp enzymes by monovalent cations.
J.Biol.Chem., 295, 2020
6U1I
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BU of 6u1i by Molmil
Thermus thermophilus D-alanine-D-alanine ligase in complex with ADP, phosphorylated D-cycloserine, Mg2+ and K+
Descriptor: ADENOSINE-5'-DIPHOSPHATE, D-alanine--D-alanine ligase, MAGNESIUM ION, ...
Authors:Pederick, J.L, Bruning, J.B, Thompson, A.P.
Deposit date:2019-08-15
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:d-Alanine-d-alanine ligase as a model for the activation of ATP-grasp enzymes by monovalent cations.
J.Biol.Chem., 295, 2020
6FX4
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BU of 6fx4 by Molmil
Disulfide between E3 HECT ligase Smurf2 and Ubiquitin G76C
Descriptor: E3 ubiquitin-protein ligase SMURF2, GLYCEROL, Polyubiquitin-B
Authors:Jaeckl, M, Holdermann, I, Wiesner, S.
Deposit date:2018-03-08
Release date:2018-07-11
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:beta-Sheet Augmentation Is a Conserved Mechanism of Priming HECT E3 Ligases for Ubiquitin Ligation.
J. Mol. Biol., 430, 2018
6U1G
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BU of 6u1g by Molmil
Thermus thermophilus D-alanine-D-alanine ligase in complex with ATP, D-alanine-D-alanine, Mg2+ and Cs+
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CESIUM ION, D-ALANINE, ...
Authors:Pederick, J.L, Bruning, J.B.
Deposit date:2019-08-15
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:d-Alanine-d-alanine ligase as a model for the activation of ATP-grasp enzymes by monovalent cations.
J.Biol.Chem., 295, 2020
5Z7X
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BU of 5z7x by Molmil
Crystal structure of Striga hermonthica HTL4 (ShHTL4)
Descriptor: 1,2-ETHANEDIOL, Hyposensitive to light 4, MAGNESIUM ION
Authors:Xu, Y, Miyakawa, T, Nakamura, A, Tanokura, M.
Deposit date:2018-01-30
Release date:2018-08-29
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.055 Å)
Cite:Structural analysis of HTL and D14 proteins reveals the basis for ligand selectivity in Striga.
Nat Commun, 9, 2018
8U6X
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BU of 8u6x by Molmil
ATP-dependent DNA ligase Lig E from Neisseria gonorrhoeae
Descriptor: ADENOSINE MONOPHOSPHATE, DNA (5'-D(*AP*TP*TP*GP*CP*GP*AP*CP*CP*CP*CP*AP*CP*TP*AP*TP*CP*GP*GP*AP*A)-3'), DNA (5'-D(*TP*TP*CP*CP*GP*AP*TP*AP*GP*TP*GP*GP*GP*GP*TP*CP*GP*CP*AP*AP*T)-3'), ...
Authors:Williamson, A, Pan, J.
Deposit date:2023-09-14
Release date:2024-01-31
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:A role for the ATP-dependent DNA ligase lig E of Neisseria gonorrhoeae in biofilm formation.
Bmc Microbiol., 24, 2024
6FYH
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BU of 6fyh by Molmil
Disulfide between ubiquitin G76C and the E3 HECT ligase Huwe1
Descriptor: E3 ubiquitin-protein ligase HUWE1, Polyubiquitin-B, SULFATE ION, ...
Authors:Jaeckl, M, Hartmann, M.D, Wiesner, S.
Deposit date:2018-03-12
Release date:2018-07-11
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.906 Å)
Cite:beta-Sheet Augmentation Is a Conserved Mechanism of Priming HECT E3 Ligases for Ubiquitin Ligation.
J. Mol. Biol., 430, 2018
7Z8B
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BU of 7z8b by Molmil
Structure of CRL7FBXW8 reveals coupling with CUL1-RBX1/ROC1 for multi-cullin-RING E3-catalyzed ubiquitin ligation
Descriptor: Cullin-7, E3 ubiquitin-protein ligase RBX1, F-box/WD repeat-containing protein 8, ...
Authors:Hopf, L.V.M, Schulman, B.A.
Deposit date:2022-03-17
Release date:2022-08-24
Last modified:2024-07-24
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structure of CRL7 FBXW8 reveals coupling with CUL1-RBX1/ROC1 for multi-cullin-RING E3-catalyzed ubiquitin ligation.
Nat.Struct.Mol.Biol., 29, 2022
8UIQ
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BU of 8uiq by Molmil
H47Q NicC with 2-mercaptopyridine ligand
Descriptor: 2-PYRIDINETHIOL, 6-hydroxynicotinate 3-monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Hicks, K.A, Perry, K, Turlington, Z.R, Vaz Ferreira de Macedo, S.
Deposit date:2023-10-10
Release date:2024-02-21
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Ligand bound structure of a 6-hydroxynicotinic acid 3-monooxygenase provides mechanistic insights.
Arch.Biochem.Biophys., 752, 2024
8ART
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BU of 8art by Molmil
ABC transporter binding protein MalE from Streptomyces scabiei in complex with maltose
Descriptor: Putative secreted maltose-binding protein, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Jadot, C, Kerff, F, Rigali, S.
Deposit date:2022-08-17
Release date:2023-08-30
Method:X-RAY DIFFRACTION (3.17 Å)
Cite:Structure of ligand binding protein of ABC transporter from Streptomyces scabiei at 3.17 Angstroms resolution.
To Be Published
8SZV
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BU of 8szv by Molmil
Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog SJPYT-318
Descriptor: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2
Authors:Huber, A.D, Poudel, S, Miller, D.J, Li, Y, Chen, T.
Deposit date:2023-05-30
Release date:2023-10-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Ligand flexibility and binding pocket malleability cooperate to allow selective PXR activation by analogs of a promiscuous nuclear receptor ligand.
Structure, 31, 2023
6DMJ
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BU of 6dmj by Molmil
A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain
Descriptor: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole, Bromodomain-containing protein 4
Authors:Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
6DMK
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BU of 6dmk by Molmil
A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP
Descriptor: 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ...
Authors:Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
6DMH
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BU of 6dmh by Molmil
A multiconformer ligand model of acylenzyme intermediate of meropenem bound to an SFC-1 E166A mutant
Descriptor: (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase
Authors:Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
9C6M
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BU of 9c6m by Molmil
Yasminevirus c12orf29, a 5' to 3' RNA ligase, K73M mutant
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, RNA ligase1
Authors:Hu, Y, Lopez, V.A, Tagliabracci, V.S, Tomchick, D.R.
Deposit date:2024-06-07
Release date:2024-10-02
Last modified:2025-03-05
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Biochemical and structural insights into a 5' to 3' RNA ligase reveal a potential role in tRNA ligation.
Proc.Natl.Acad.Sci.USA, 121, 2024
9C6L
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BU of 9c6l by Molmil
Yasminevirus c12orf29, a 5' to 3' RNA ligase
Descriptor: ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, RNA ligase1, ...
Authors:Hu, Y, Lopez, V.A, Tagliabracci, V.S, Tomchick, D.R.
Deposit date:2024-06-07
Release date:2024-10-02
Last modified:2025-03-05
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Biochemical and structural insights into a 5' to 3' RNA ligase reveal a potential role in tRNA ligation.
Proc.Natl.Acad.Sci.USA, 121, 2024
6DML
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BU of 6dml by Molmil
A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4
Descriptor: 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4
Authors:Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
6DMI
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BU of 6dmi by Molmil
A multiconformer ligand model of 5T5 bound to BACE-1
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ...
Authors:Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
6KKV
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BU of 6kkv by Molmil
Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis
Descriptor: DNA ligase A, N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide, SULFATE ION
Authors:Ramachandran, R, Shukla, A, Afsar, M.
Deposit date:2019-07-27
Release date:2020-07-29
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Structure based identification of first-in-class fragment inhibitors that target the NMN pocket of M. tuberculosis NAD + -dependent DNA ligase A.
J.Struct.Biol., 213, 2021
6KJM
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BU of 6kjm by Molmil
Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis
Descriptor: ADENOSINE MONOPHOSPHATE, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase A, ...
Authors:Ramachandran, R, Shukla, A, Afsar, M.
Deposit date:2019-07-22
Release date:2020-07-22
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure based identification of first-in-class fragment inhibitors that target the NMN pocket of M. tuberculosis NAD + -dependent DNA ligase A.
J.Struct.Biol., 213, 2021
1Z15
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BU of 1z15 by Molmil
Crystal structure analysis of periplasmic Leu/Ile/Val-binding protein in superopen form
Descriptor: Leu/Ile/Val-binding protein
Authors:Trakhanov, S.D, Vyas, N.K, Kristensen, D.M, Ma, J, Quiocho, F.A.
Deposit date:2005-03-03
Release date:2005-10-04
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Ligand-free and -bound structures of the binding protein (LivJ) of the Escherichia coli ABC leucine/isoleucine/valine transport system: trajectory and dynamics of the interdomain rotation and ligand specificity.
Biochemistry, 44, 2005

238582

数据于2025-07-09公开中

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