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5TUB
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BU of 5tub by Molmil
Crystal Structure of the Shark TBC1D15 GAP Domain
Descriptor: Shark TBC1D15 GTPase-activating Protein
Authors:Chen, Y.-N, Wang, W, Cheng, D, Ge, Y, Gu, X, Zhou, X.E, Ye, F, Xu, H.E, Lv, Z.
Deposit date:2016-11-05
Release date:2017-02-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Crystal structure of TBC1D15 GTPase-activating protein (GAP) domain and its activity on Rab GTPases.
Protein Sci., 26, 2017
5TUC
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BU of 5tuc by Molmil
Crystal Structure of the Sus TBC1D15 GAP Domain
Descriptor: Sus TBC1D15 GAP Domain
Authors:Chen, Y.-N, Wang, W, Cheng, D, Ge, Y, Gu, X, Zhou, X.E, Ye, F, Xu, H.E, Lv, Z.
Deposit date:2016-11-05
Release date:2017-02-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of TBC1D15 GTPase-activating protein (GAP) domain and its activity on Rab GTPases.
Protein Sci., 26, 2017
4GJH
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BU of 4gjh by Molmil
Crystal Structure of the TRAF domain of TRAF5
Descriptor: TNF receptor-associated factor 5
Authors:Zhang, P, Reichardt, A, Liang, H, Wang, Y, Cheng, D, Aliyari, R, Cheng, G, Liu, Y.
Deposit date:2012-08-09
Release date:2012-11-28
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.805 Å)
Cite:Single Amino Acid Substitutions Confer the Antiviral Activity of the TRAF3 Adaptor Protein onto TRAF5
Sci.Signal., 5, 2012
8IMZ
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BU of 8imz by Molmil
Cryo-EM structure of mouse Piezo1-MDFIC complex (composite map)
Descriptor: MyoD family inhibitor domain-containing protein, Piezo-type mechanosensitive ion channel component 1
Authors:Zhou, Z, Ma, X, Lin, Y, Cheng, D, Bavi, N, Li, J.V, Sutton, D, Yao, M, Harvey, N, Corry, B, Zhang, Y, Cox, C.D.
Deposit date:2023-03-07
Release date:2023-08-09
Last modified:2023-08-30
Method:ELECTRON MICROSCOPY (3.66 Å)
Cite:MyoD-family inhibitor proteins act as auxiliary subunits of Piezo channels.
Science, 381, 2023
8ITX
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BU of 8itx by Molmil
Crystal structure of human Galectin-3 in complex with small molecule inhibitor
Descriptor: 2-[(2S,3R,4S,5R,6R)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid, CHLORIDE ION, Galectin-3, ...
Authors:Jinal, S, Ghosh, K.
Deposit date:2023-03-23
Release date:2024-03-27
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
To Be Published
8ITZ
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BU of 8itz by Molmil
Crystal structure of human Galectin-3 in complex with small molecule inhibitor
Descriptor: 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid, CHLORIDE ION, Galectin-3, ...
Authors:Jinal, S, Amit, K, Ghosh, K.
Deposit date:2023-03-23
Release date:2024-03-27
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
To Be Published
8IU1
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BU of 8iu1 by Molmil
Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor
Descriptor: 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid, Galectin-3, MAGNESIUM ION
Authors:Jinal, S, Amit, K, Ghosh, K.
Deposit date:2023-03-23
Release date:2024-03-27
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
To Be Published
5U2M
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BU of 5u2m by Molmil
Crystal structure of human NAMPT with A-1293201
Descriptor: N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION
Authors:Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:2016-11-30
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors.
Mol. Cancer Ther., 16, 2017
5U2N
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BU of 5u2n by Molmil
Crystal structure of human NAMPT with A-1326133
Descriptor: N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION
Authors:Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:2016-11-30
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors.
Mol. Cancer Ther., 16, 2017
5UPF
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BU of 5upf by Molmil
Crystal structure of human NAMPT with isoindoline urea inhibitor compound 53
Descriptor: 5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase
Authors:Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:2017-02-02
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg. Med. Chem. Lett., 27, 2017
5UPE
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BU of 5upe by Molmil
Crystal structure of human NAMPT with isoindoline urea inhibitor compound 5
Descriptor: N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase
Authors:Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:2017-02-02
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg. Med. Chem. Lett., 27, 2017
5K0M
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BU of 5k0m by Molmil
Targeting the PRC2 complex through a novel protein-protein interaction inhibitor of EED
Descriptor: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine, Polycomb protein EED
Authors:Jakob, C.G, Bigelow, L.J, Zhu, H, Sun, C.
Deposit date:2016-05-17
Release date:2017-01-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex.
Nat. Chem. Biol., 13, 2017
8EL0
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BU of 8el0 by Molmil
Structure of MBP-Mcl-1 in complex with a macrocyclic compound
Descriptor: (7R,20P)-18-chloro-1-(4-fluorophenyl)-10-{[(2M)-2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy}-19-methyl-15-[2-(4-methylpiperazin-1-yl)ethyl]-7,8,15,16-tetrahydro-14H-17,20-etheno-9,13-(metheno)-6-oxa-2-thia-3,5,15-triazacyclooctadeca[1,2,3-cd]indene-7-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Judge, R.A, Judd, A.S, Souers, A.J.
Deposit date:2022-09-22
Release date:2023-10-04
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.917 Å)
Cite:Selective MCL-1 inhibitor ABBV-467 is efficacious in tumor models but is associated with cardiac troponin increases in patients.
Commun Med (Lond), 3, 2023
8EL1
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BU of 8el1 by Molmil
Structure of MBP-Mcl-1 in complex with ABBV-467
Descriptor: (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Judge, R.A, Judd, A.S, Souers, A.J.
Deposit date:2022-09-22
Release date:2023-10-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.406 Å)
Cite:Selective MCL-1 inhibitor ABBV-467 is efficacious in tumor models but is associated with cardiac troponin increases in patients.
Commun Med (Lond), 3, 2023
8EKX
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BU of 8ekx by Molmil
Structure of MBP-Mcl-1 in complex with MIK665
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Judge, R.A, Judd, A.S, Souers, A.J.
Deposit date:2022-09-22
Release date:2023-11-08
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Selective MCL-1 inhibitor ABBV-467 is efficacious in tumor models but is associated with cardiac troponin increases in patients.
Commun Med (Lond), 3, 2023
4GHU
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BU of 4ghu by Molmil
Crystal structure of TRAF3/Cardif
Descriptor: Mitochondrial antiviral-signaling protein, TNF receptor-associated factor 3
Authors:Zhang, P.
Deposit date:2012-08-08
Release date:2012-11-28
Method:X-RAY DIFFRACTION (2.199 Å)
Cite:Single Amino Acid Substitutions Confer the Antiviral Activity of the TRAF3 Adaptor Protein onto TRAF5
Sci.Signal., 5, 2012
8PFI
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BU of 8pfi by Molmil
Crystal structure of human TLR8 in complex with compound 34
Descriptor: (3~{S})-~{N}-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ...
Authors:Faller, M, Zink, F.
Deposit date:2023-06-16
Release date:2023-08-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.785 Å)
Cite:Discovery of the TLR7/8 Antagonist MHV370 for Treatment of Systemic Autoimmune Diseases.
Acs Med.Chem.Lett., 14, 2023
3DPK
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BU of 3dpk by Molmil
cFMS tyrosine kinase in complex with a pyridopyrimidinone inhibitor
Descriptor: 8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, Macrophage colony-stimulating factor 1 receptor, Fibroblast growth factor receptor 1, ...
Authors:Schubert, C.
Deposit date:2008-07-08
Release date:2009-02-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Pyrido[2,3-d]pyrimidin-5-ones: a novel class of antiinflammatory macrophage colony-stimulating factor-1 receptor inhibitors
J.Med.Chem., 52, 2009
7DF5
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BU of 7df5 by Molmil
Human Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor
Descriptor: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol, CHLORIDE ION, Galectin-3, ...
Authors:Ghosh, K, Kumar, A.
Deposit date:2020-11-06
Release date:2021-06-23
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Synthesis, Structure-Activity Relationships, and In Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics as Galectin-3 Inhibitors.
J.Med.Chem., 64, 2021
7DF6
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BU of 7df6 by Molmil
Mouse Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor
Descriptor: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol, Galectin-3
Authors:Ghosh, K, Kumar, A.
Deposit date:2020-11-06
Release date:2021-06-23
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synthesis, Structure-Activity Relationships, and In Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics as Galectin-3 Inhibitors.
J.Med.Chem., 64, 2021
5JSG
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BU of 5jsg by Molmil
Crystal structure of Spindlin1 bound to compound EML405
Descriptor: CHLORIDE ION, MAGNESIUM ION, Spindlin-1, ...
Authors:Su, X, Li, H.
Deposit date:2016-05-08
Release date:2017-05-10
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Developing Spindlin1 small-molecule inhibitors by using protein microarrays
Nat. Chem. Biol., 13, 2017
5JSJ
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BU of 5jsj by Molmil
Crystal structure of Spindlin1 bound to compound EML631
Descriptor: CHLORIDE ION, MAGNESIUM ION, Spindlin-1, ...
Authors:Su, X, Li, H.
Deposit date:2016-05-08
Release date:2017-05-24
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.348 Å)
Cite:Developing Spindlin1 small-molecule inhibitors by using protein microarrays
Nat. Chem. Biol., 13, 2017
7XFA
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BU of 7xfa by Molmil
Structure of human Galectin-3 CRD in complex with monosaccharide inhibitor
Descriptor: (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3
Authors:Shukla, J, Raman, S, Ghosh, K.
Deposit date:2022-04-01
Release date:2022-10-12
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Identification of Monosaccharide Derivatives as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3.
J.Med.Chem., 65, 2022
4NT4
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BU of 4nt4 by Molmil
Crystal structure of the kinase domain of Gilgamesh isoform I from Drosophila melanogaster
Descriptor: GLYCEROL, Gilgamesh, isoform I, ...
Authors:Chen, C.C, Shi, Z.B, Zhou, Z.C.
Deposit date:2013-11-30
Release date:2014-04-09
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Structure of the kinase domain of Gilgamesh from Drosophila melanogaster
Acta Crystallogr.,Sect.F, 70, 2014
4HK1
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BU of 4hk1 by Molmil
Crystal Structure of PCNA from Drosophila melanogaster
Descriptor: Proliferating cell nuclear antigen
Authors:Wang, K, Shi, Z.B, Zhou, Z.C.
Deposit date:2012-10-14
Release date:2013-04-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Structure of PCNA from Drosophila melanogaster.
Acta Crystallogr.,Sect.F, 69, 2013

 

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