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3ITZ
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BU of 3itz by Molmil
Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridazine Inhibitor
Descriptor: 4-chloro-N-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1H-pyrazolo[3,4-d]pyridazin-4-yl]amino}benzamide, Mitogen-activated protein kinase 14
Authors:Mohr, C, Jordan, S.
Deposit date:2009-08-28
Release date:2010-03-02
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Part 2: Structure-activity relationship (SAR) investigations of fused pyrazoles as potent, selective and orally available inhibitors of p38alpha mitogen-activated protein kinase.
Bioorg.Med.Chem.Lett., 20, 2010
4LG5
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BU of 4lg5 by Molmil
ABA-mimicking ligand QUINABACTIN in complex with ABA receptor PYL2 and PP2C HAB1
Descriptor: Abscisic acid receptor PYL2, MAGNESIUM ION, Protein phosphatase 2C 16, ...
Authors:Zhou, X.E, Gao, M, Liu, X, Zhang, Y, Xue, X, Melcher, K, Gao, P, Wang, F, Zeng, L, Zhao, Y, Zhao, Y, Deng, P, Zhong, D, Zhu, J.-K, Xu, Y, Xu, H.E.
Deposit date:2013-06-27
Release date:2013-08-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.88 Å)
Cite:An ABA-mimicking ligand that reduces water loss and promotes drought resistance in plants.
Cell Res., 23, 2013
3WMH
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BU of 3wmh by Molmil
Human PPAR gamma ligand binding domain in complex with a gammma selective synthetic partial agonist MEKT75
Descriptor: N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide, Peroxisome proliferator-activated receptor gamma
Authors:Oyama, T, Ohashi, M, Miyachi, H, Kusunoki, M.
Deposit date:2013-11-19
Release date:2014-11-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Human PPRR gamma ligand binding domain in complex with a gammma selective synthetic partial agonist MEKT75
TO BE PUBLISHED
4LGA
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BU of 4lga by Molmil
ABA-mimicking ligand N-(2-OXO-1-PROPYL-1,2,3,4-TETRAHYDROQUINOLIN-6-YL)-1-PHENYLMETHANESULFONAMIDE in complex with ABA receptor PYL2 and PP2C HAB1
Descriptor: Abscisic acid receptor PYL2, MAGNESIUM ION, N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide, ...
Authors:Zhou, X.E, Gao, M, Liu, X, Zhang, Y, Xue, X, Melcher, K, Gao, P, Wang, F, Zeng, L, Zhao, Y, Zhao, Y, Deng, P, Zhong, D, Zhu, J.-K, Xu, Y, Xu, H.E.
Deposit date:2013-06-27
Release date:2013-08-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:An ABA-mimicking ligand that reduces water loss and promotes drought resistance in plants.
Cell Res., 23, 2013
7UI8
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BU of 7ui8 by Molmil
Intramolecular ester bond-containing repeat domain from E. columbae adhesin (split and religated)
Descriptor: GLY-ASP-THR-LYS-HIS-GLU-VAL-ARG-HIS-GLU-ASN-PRO-GLN-ASP-GLU-ALA-GLN-THR-ILE-VAL-VAL-ASN-LYS, Split ester bond-containing adhesin repeat domain
Authors:Wardega, J.K, Squire, C.J, Young, P.G.
Deposit date:2022-03-28
Release date:2023-04-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.373 Å)
Cite:Intramolecular ester bond-containing repeat domain from E. columbae adhesin (split and religated)
To Be Published
6NAD
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BU of 6nad by Molmil
Identification and biological evaluation of tertiary ALCOHOL-based inverse agonists of RORgt
Descriptor: (S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol, Nuclear receptor ROR-gamma
Authors:Spurlino, J, Milligan, C.
Deposit date:2018-12-05
Release date:2019-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.90197086 Å)
Cite:3-Substituted Quinolines as ROR gamma t Inverse Agonists.
Bioorg.Med.Chem.Lett., 29, 2019
2VUC
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BU of 2vuc by Molmil
PA-IIL lectin from Pseudomonas aeruginosa complexed with Fucose- derived glycomimetics
Descriptor: CALCIUM ION, FUCOSE-BINDING LECTIN PA-IIL, SULFATE ION, ...
Authors:Beha, S, Marotte, K, Sabin, C, Mitchell, E.P, Imberty, A, Roy, R.
Deposit date:2008-05-22
Release date:2009-07-21
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Fucose-Derived Glycomimetics as High Affinity Ligands for Bacterial Lectin Pa-Iil from Pseudomonas Aeruginosa
To be Published
6MLQ
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BU of 6mlq by Molmil
Cryo-EM structure of microtubule-bound Kif7 in the ADP state
Descriptor: ADENOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ...
Authors:Mani, N, Jiang, S, Wilson-Kubalek, E.M, Ku, P, Milligan, R.A, Subramanian, R.
Deposit date:2018-09-27
Release date:2019-05-01
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (4.2 Å)
Cite:Interplay between the Kinesin and Tubulin Mechanochemical Cycles Underlies Microtubule Tip Tracking by the Non-motile Ciliary Kinesin Kif7.
Dev.Cell, 49, 2019
4P23
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BU of 4p23 by Molmil
J809.B5 TCR bound to IAb/3K
Descriptor: 3K peptide and MHC IAb beta chain,H-2 class II histocompatibility antigen, A beta chain, H-2 class II histocompatibility antigen, ...
Authors:Stadinski, B.D, Huseby, E.S, Trenh, P, Stern, L.
Deposit date:2014-02-28
Release date:2014-05-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Effect of CDR3 Sequences and Distal V Gene Residues in Regulating TCR-MHC Contacts and Ligand Specificity.
J Immunol., 192, 2014
2HXR
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BU of 2hxr by Molmil
Structure of the ligand binding domain of E. coli CynR, a transcriptional regulator controlling cyanate metabolism
Descriptor: HTH-type transcriptional regulator cynR
Authors:Singer, A.U, Cuff, M.E, Evdokimova, E, Kagan, O, Joachimiak, A, Edwards, A.M, Savchenko, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2006-08-03
Release date:2006-08-22
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:The structure of CynR, a transcriptional regulator, both in the presence and absence of sodium azide, its activator ligand
To be Published
7X24
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BU of 7x24 by Molmil
Cryo-EM structure of non gastric H,K-ATPase alpha2 SPWC mutant in (2K+)E2-AlF state
Descriptor: 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Abe, K, Nakanishi, H, Young, V, Artigas, P.
Deposit date:2022-02-25
Release date:2022-10-05
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Structure and function of H + /K + pump mutants reveal Na + /K + pump mechanisms.
Nat Commun, 13, 2022
7X23
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BU of 7x23 by Molmil
Cryo-EM structure of non gastric H,K-ATPase alpha2 SPWC mutant in 3Na+E1-AMPPCPF state
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Potassium-transporting ATPase alpha chain 2, ...
Authors:Abe, K, Nakanishi, H, Young, V, Artigas, P.
Deposit date:2022-02-25
Release date:2022-10-05
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Structure and function of H + /K + pump mutants reveal Na + /K + pump mechanisms.
Nat Commun, 13, 2022
4P5T
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BU of 4p5t by Molmil
14.C6 TCR complexed with MHC class II I-Ab/3K peptide
Descriptor: H-2 class II histocompatibility antigen, A-B alpha chain, Human nkt tcr beta chain, ...
Authors:Trenh, P, Stadinski, B, Huseby, E.S, Stern, L.J.
Deposit date:2014-03-19
Release date:2014-05-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.263 Å)
Cite:Effect of CDR3 Sequences and Distal V Gene Residues in Regulating TCR-MHC Contacts and Ligand Specificity.
J Immunol., 192, 2014
4WWJ
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BU of 4wwj by Molmil
UndA, an oxygen-activating, non-heme iron dependent desaturase/decarboxylase
Descriptor: FE (III) ION, GLYCEROL, SULFATE ION, ...
Authors:Li, X, Cate, J.D.H.
Deposit date:2014-11-11
Release date:2014-12-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Microbial biosynthesis of medium-chain 1-alkenes by a nonheme iron oxidase.
Proc.Natl.Acad.Sci.USA, 111, 2014
3MI5
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BU of 3mi5 by Molmil
Axial Ligand Swapping In Double Mutant Maintains Intradiol-cleavage Chemistry in Protocatechuate 3,4-Dioxygenase
Descriptor: BETA-MERCAPTOETHANOL, CATECHOL, CHLORIDE ION, ...
Authors:Purpero, V.M, Lipscomb, J.D.
Deposit date:2010-04-09
Release date:2011-04-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Axial Ligand Swapping In Double Mutant Maintains Intradiol-cleavage Chemistry in Protocatechuate 3,4-Dioxygenase
To be Published
2JHF
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BU of 2jhf by Molmil
Structural evidence for a ligand coordination switch in liver alcohol dehydrogenase
Descriptor: ALCOHOL DEHYDROGENASE E CHAIN, CADMIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Meijers, R, Adolph, H.W, Dauter, Z, Wilson, K.S, Lamzin, V.S, Cedergren-Zeppezauer, E.S.
Deposit date:2007-02-22
Release date:2007-04-24
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1 Å)
Cite:Structural Evidence for a Ligand Coordination Switch in Liver Alcohol Dehydrogenase
Biochemistry, 46, 2007
3MI1
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BU of 3mi1 by Molmil
Axial Ligand Swapping In Double Mutant Maintains Intradiol-cleavage Chemistry in Protocatechuate 3,4-Dioxygenase
Descriptor: BETA-MERCAPTOETHANOL, CHLORIDE ION, FE (III) ION, ...
Authors:Purpero, V.M, Lipscomb, J.D.
Deposit date:2010-04-09
Release date:2011-04-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Axial Ligand Swapping In Double Mutant Maintains Intradiol-cleavage Chemistry in Protocatechuate 3,4-Dioxygenase
To be Published
7X73
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BU of 7x73 by Molmil
Structure of G9a in complex with RK-701
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Histone-lysine N-methyltransferase EHMT2, ...
Authors:Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Shirouzu, M, Umehara, T.
Deposit date:2022-03-09
Release date:2022-12-21
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:A specific G9a inhibitor unveils BGLT3 lncRNA as a universal mediator of chemically induced fetal globin gene expression.
Nat Commun, 14, 2023
7K7L
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BU of 7k7l by Molmil
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Descriptor: 3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Spurlino, J.C, Milligan, C.
Deposit date:2020-09-23
Release date:2020-10-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.539 Å)
Cite:Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor.
Bioorg.Med.Chem.Lett., 30, 2020
5KEJ
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BU of 5kej by Molmil
Crystallographic structure of the Tau class glutathione S-transferase MiGSTU in complex with S-hexyl-glutathione
Descriptor: DI(HYDROXYETHYL)ETHER, S-HEXYLGLUTATHIONE, Tau class glutathione S-transferase
Authors:Valenzuela-Chavira, I, Serrano-Posada, H, Lopez-Zavala, A, Hernandez-Paredes, J, Sotelo-Mundo, R.
Deposit date:2016-06-09
Release date:2017-02-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Insights into ligand binding to a glutathione S-transferase from mango: Structure, thermodynamics and kinetics.
Biochimie, 135, 2017
6PU9
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BU of 6pu9 by Molmil
Crystal Structure of the Type B Chloramphenicol O-Acetyltransferase from Vibrio vulnificus
Descriptor: 1,2-ETHANEDIOL, Acetyltransferase, CHLORIDE ION
Authors:Kim, Y, Maltseva, N, Mulligan, R, Grimshaw, S, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2019-07-17
Release date:2019-08-14
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and functional characterization of three Type B and C chloramphenicol acetyltransferases from Vibrio species.
Protein Sci., 29, 2020
2NUI
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BU of 2nui by Molmil
X-ray Structure of synthetic [D83A]RNase A
Descriptor: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Ribonuclease pancreatic
Authors:Boerema, D.J, Tereshko, V.A, Kent, S.B.H.
Deposit date:2006-11-09
Release date:2007-10-30
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Total synthesis by modern chemical ligation methods and high resolution (1.1 A) X-ray structure of ribonuclease A
Biopolymers, 90, 2008
7K7Z
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BU of 7k7z by Molmil
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Descriptor: 3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Spurlino, J.C, Milligan, C.
Deposit date:2020-09-24
Release date:2020-10-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.606087 Å)
Cite:Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor.
Bioorg.Med.Chem.Lett., 30, 2020
4R5F
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BU of 4r5f by Molmil
X-ray structure of the D199K mutant of the cysteine desulfurase IscS from A. fulgidus
Descriptor: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ACETATE ION, CALCIUM ION, ...
Authors:Pagnier, A, Nicolet, Y, Fontecilla-Camps, J.C.
Deposit date:2014-08-21
Release date:2014-12-17
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:IscS from Archaeoglobus fulgidus has no desulfurase activity but may provide a cysteine ligand for [Fe2S2] cluster assembly.
Biochim.Biophys.Acta, 1853, 2015
7X9X
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BU of 7x9x by Molmil
Thermotoga Maritima ferritin variant-Tm-E(G40E) with Zn
Descriptor: FE (III) ION, Ferritin, ZINC ION
Authors:Liu, Y, Zhao, G.
Deposit date:2022-03-16
Release date:2023-02-15
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Directed Self-Assembly of Dimeric Building Blocks into Networklike Protein Origami to Construct Hydrogels.
Acs Nano, 16, 2022

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數據於2024-09-04公開中

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