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3VJN
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BU of 3vjn by Molmil
Crystal structure of the mutated EGFR kinase domain (G719S/T790M) in complex with AMPPNP.
Descriptor: Epidermal growth factor receptor, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Yoshikawa, S, Kukimoto-Niino, M, Shirouzu, M, Semba, K, Yamamoto, T, Yokoyama, S.
Deposit date:2011-10-27
Release date:2012-03-07
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Structural basis for the altered drug sensitivities of non-small cell lung cancer-associated mutants of human epidermal growth factor receptor.
Oncogene, 32, 2013
5BPY
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BU of 5bpy by Molmil
Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide
Descriptor: 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide, Tyrosine-protein kinase BTK
Authors:Muckelbauer, J.K.
Deposit date:2015-05-28
Release date:2015-09-23
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Design and synthesis of carbazole carboxamides as promising inhibitors of Bruton's tyrosine kinase (BTK) and Janus kinase 2 (JAK2).
Bioorg.Med.Chem.Lett., 25, 2015
5WZO
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BU of 5wzo by Molmil
Crystal structure of human secreted phospholipase A2 group IIE, crystallized with calcium
Descriptor: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ...
Authors:Hou, S, Xu, J, Xu, T, Liu, J.
Deposit date:2017-01-18
Release date:2018-01-24
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE
Sci Rep, 7, 2017
5WZU
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BU of 5wzu by Molmil
Crystal structure of human secreted phospholipase A2 group IIE with Compound 24
Descriptor: 2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid, CALCIUM ION, CHLORIDE ION, ...
Authors:Hou, S, Xu, J, Xu, T, Liu, J.
Deposit date:2017-01-18
Release date:2018-01-24
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE
Sci Rep, 7, 2017
5WZW
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BU of 5wzw by Molmil
Crystal structure of human secreted phospholipase A2 group IIE with LY311727
Descriptor: (3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5-yl]oxy}propyl)phosphonic acid, CALCIUM ION, CHLORIDE ION, ...
Authors:Hou, S, Xu, J, Xu, T, Liu, J.
Deposit date:2017-01-18
Release date:2018-01-24
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE
Sci Rep, 7, 2017
5BQ0
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BU of 5bq0 by Molmil
Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide
Descriptor: 1,2-ETHANEDIOL, 4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide, DIMETHYL SULFOXIDE, ...
Authors:Muckelbauer, J.K.
Deposit date:2015-05-28
Release date:2015-09-23
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Design and synthesis of carbazole carboxamides as promising inhibitors of Bruton's tyrosine kinase (BTK) and Janus kinase 2 (JAK2).
Bioorg.Med.Chem.Lett., 25, 2015
5WZS
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BU of 5wzs by Molmil
Crystal structure of human secreted phospholipase A2 group IIE with Compound 8
Descriptor: 2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid, CALCIUM ION, CHLORIDE ION, ...
Authors:Hou, S, Xu, J, Xu, T, Liu, J.
Deposit date:2017-01-18
Release date:2018-01-24
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE
Sci Rep, 7, 2017
5WZM
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BU of 5wzm by Molmil
Crystal structure of human secreted phospholipase A2 group IIE
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ...
Authors:Hou, S, Xu, J, Xu, T, Liu, J.
Deposit date:2017-01-18
Release date:2018-01-24
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE
Sci Rep, 7, 2017
5WZV
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BU of 5wzv by Molmil
Crystal structure of human secreted phospholipase A2 group IIE with Me-indoxam
Descriptor: 2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic acid, CALCIUM ION, CHLORIDE ION, ...
Authors:Hou, S, Xu, J, Xu, T, Liu, J.
Deposit date:2017-01-18
Release date:2018-01-24
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE
Sci Rep, 7, 2017
6VH9
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BU of 6vh9 by Molmil
FphF, Staphylococcus aureus fluorophosphonate-binding serine hydrolases F, apo form
Descriptor: Esterase family protein, SODIUM ION
Authors:Fellner, M, Jamieson, S.A, Brewster, J.L, Mace, P.D.
Deposit date:2020-01-09
Release date:2020-09-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structural Basis for the Inhibitor and Substrate Specificity of the Unique Fph Serine Hydrolases of Staphylococcus aureus .
Acs Infect Dis., 6, 2020
6VHE
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BU of 6vhe by Molmil
FphF, Staphylococcus aureus fluorophosphonate-binding serine hydrolases F, KT130 bound
Descriptor: (2~{R})-2-phenylpiperidine-1-carbaldehyde, Esterase family protein
Authors:Fellner, M, Mace, P.D.
Deposit date:2020-01-09
Release date:2020-09-16
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structural Basis for the Inhibitor and Substrate Specificity of the Unique Fph Serine Hydrolases of Staphylococcus aureus .
Acs Infect Dis., 6, 2020
3LRA
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BU of 3lra by Molmil
Structural Basis for Assembling a Human Tripartite Complex Dlg1-MPP7-Mals3
Descriptor: Disks large homolog 1, MAGUK p55 subfamily member 7, Protein lin-7 homolog C
Authors:Yang, X, Xie, X, Shen, Y, Long, J.
Deposit date:2010-02-10
Release date:2010-11-17
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structural basis for tandem L27 domain-mediated polymerization
Faseb J., 24, 2010
5WZT
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BU of 5wzt by Molmil
Crystal structure of human secreted phospholipase A2 group IIE with Compound 14
Descriptor: 2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4-yl]oxyethanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Hou, S, Xu, J, Xu, T, Liu, J.
Deposit date:2017-01-18
Release date:2018-01-24
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE
Sci Rep, 7, 2017
3M5B
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BU of 3m5b by Molmil
Crystal structure of the BTB domain from FAZF/ZBTB32
Descriptor: Zinc finger and BTB domain-containing protein 32
Authors:Stogios, P.J, Pomroy, N.C, Prive, G.G.
Deposit date:2010-03-12
Release date:2010-06-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Insights into Strand Exchange in BTB Domain Dimers from the Crystal Structures of FAZF and Miz1.
J.Mol.Biol., 400, 2010
4B04
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BU of 4b04 by Molmil
Crystal structure of the Catalytic Domain of Human DUSP26 (C152S)
Descriptor: DUAL SPECIFICITY PROTEIN PHOSPHATASE 26
Authors:Won, E.-Y, Lee, D.Y, Park, S.G, Yokoyama, S, Kim, S.J, Chi, S.-W.
Deposit date:2012-06-28
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.205 Å)
Cite:High-Resolution Crystal Structure of the Catalytic Domain of Human Dual-Specificity Phosphatase 26
Acta Crystallogr.,Sect.D, 69, 2013
3M8V
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BU of 3m8v by Molmil
Crystal structure of the BTB domain from Kaiso/ZBTB33, form II
Descriptor: Transcriptional regulator Kaiso
Authors:Nielsen, T.K, Stogios, P.J, Prive, G.G.
Deposit date:2010-03-19
Release date:2011-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of the BTB domain from Kaiso/ZBTB33, form II
TO BE PUBLISHED
6WCX
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BU of 6wcx by Molmil
FphF, Staphylococcus aureus fluorophosphonate-binding serine hydrolases F, substrate bound
Descriptor: Esterase family protein, HEPTAN-1-OL
Authors:Fellner, M, Mace, P.D.
Deposit date:2020-03-31
Release date:2020-09-16
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Structural Basis for the Inhibitor and Substrate Specificity of the Unique Fph Serine Hydrolases of Staphylococcus aureus .
Acs Infect Dis., 6, 2020
6VHD
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BU of 6vhd by Molmil
FphF, Staphylococcus aureus fluorophosphonate-binding serine hydrolases F, KT129 bound
Descriptor: (2~{R})-2-phenylpiperidine-1-carbaldehyde, Esterase family protein
Authors:Fellner, M, Mace, P.D.
Deposit date:2020-01-09
Release date:2020-09-16
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Structural Basis for the Inhibitor and Substrate Specificity of the Unique Fph Serine Hydrolases of Staphylococcus aureus .
Acs Infect Dis., 6, 2020
8DJD
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BU of 8djd by Molmil
CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE
Descriptor: 2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta
Authors:Lewis, H.A, Muckelbauer, J.K.
Deposit date:2022-06-30
Release date:2023-03-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.205 Å)
Cite:Structure-activity relationship (SAR) studies on substituted N-(pyridin-3-yl)-2-amino-isonicotinamides as highly potent and selective glycogen synthase kinase-3 (GSK-3) inhibitors.
Bioorg.Med.Chem.Lett., 81, 2023
8FF8
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BU of 8ff8 by Molmil
CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 2-[(4-CYANOPHENYL)AMINO]-N-(4-PHENYLPYRIDIN-3-YL)PYRIMIDINE-4-CARBOXAMIDE
Descriptor: 2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide, Glycogen synthase kinase-3 beta
Authors:Muckelbauer, J.K, Lewis, H.A.
Deposit date:2022-12-08
Release date:2023-06-07
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery of 2-(Anilino)pyrimidine-4-carboxamides as Highly Potent, Selective, and Orally Active Glycogen Synthase Kinase-3 (GSK-3) Inhibitors.
J.Med.Chem., 66, 2023
4RDD
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BU of 4rdd by Molmil
Co-crystal structure of SHP2 in complex with a Cefsulodin derivative
Descriptor: 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyr idinium, Tyrosine-protein phosphatase non-receptor type 11
Authors:Zhang, Z.Y, Yu, Z.H, He, R, Zhang, R.Y.
Deposit date:2014-09-18
Release date:2015-07-01
Last modified:2024-12-25
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:Exploring the Existing Drug Space for Novel pTyr Mimetic and SHP2 Inhibitors.
ACS Med Chem Lett, 6, 2015
6LN1
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BU of 6ln1 by Molmil
A natural inhibitor of DYRK1A for treatment of diabetes mellitus
Descriptor: 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Authors:Li, H, Chen, L.X, Zheng, M.Z, Zhang, Q.Z, Zhang, C.L, Wu, C.R, Yang, K.Y, Song, Z.R, Wang, Q.Q, Li, C, Zhou, Y.R, Chen, J.C.
Deposit date:2019-12-28
Release date:2021-10-06
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.699 Å)
Cite:A natural DYRK1A inhibitor as a potential stimulator for beta-cell proliferation in diabetes.
Clin Transl Med, 11, 2021
5I8E
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BU of 5i8e by Molmil
Crystal Structure of Broadly Neutralizing HIV-1 Fusion Peptide-Targeting Antibody VRC34.01 Fab
Descriptor: VRC34.01 Fab heavy chain, VRC34.01 Fab light chain, ZINC ION
Authors:Xu, K, Zhou, T, Liu, K, Kwong, P.D.
Deposit date:2016-02-18
Release date:2016-05-25
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.655 Å)
Cite:Fusion peptide of HIV-1 as a site of vulnerability to neutralizing antibody.
Science, 352, 2016
5I8C
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BU of 5i8c by Molmil
Crystal Structure of HIV-1 Clade A BG505 Fusion Peptide (residue 512-520) in Complex with Broadly Neutralizing Antibody VRC34.01 Fab
Descriptor: HIV-1 Clade A BG505 Fusion Peptide (residue 512-520), VRC34.01 Fab heavy chain, VRC34.01 Fab light chain
Authors:Xu, K, Zhou, T, Liu, K, Kwong, P.D.
Deposit date:2016-02-18
Release date:2016-05-25
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Fusion peptide of HIV-1 as a site of vulnerability to neutralizing antibody.
Science, 352, 2016
7EO7
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BU of 7eo7 by Molmil
Crystal structure of HCoV-NL63 3C-like protease in complex with an inhibitor Shikonin
Descriptor: 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione, 3C-like proteinase
Authors:Gao, H.X, Zhang, Y.T, Zhou, X.L, Zhong, F.L, Li, J, Zhang, J.
Deposit date:2021-04-21
Release date:2021-10-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.24916625 Å)
Cite:Structure-Based Discovery and Structural Basis of a Novel Broad-Spectrum Natural Product against the Main Protease of Coronavirus.
J.Virol., 96, 2022

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