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8EJA
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BU of 8eja by Molmil
Computational design of potent and selective inhibitors of Bak and Bax
Descriptor: aBAK
Authors:Bera, A.K, Berger, S.A, Baker, D.
Deposit date:2022-09-16
Release date:2024-03-20
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Computational design of potent and selective inhibitors of Bak and Bax
To Be Published
7MXN
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BU of 7mxn by Molmil
PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06939999
Descriptor: (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-19
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MX7
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BU of 7mx7 by Molmil
PRMT5:MEP50 complexed with inhibitor PF-06939999
Descriptor: (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-18
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXA
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BU of 7mxa by Molmil
PRMT5:MEP50 complexed with inhibitor PF-06855800
Descriptor: 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-18
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.713 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXG
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BU of 7mxg by Molmil
PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06855800
Descriptor: 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-19
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.395 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXC
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BU of 7mxc by Molmil
PRMT5:MEP50 complexed with adenosine
Descriptor: ADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2021-05-18
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
3PNR
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BU of 3pnr by Molmil
Structure of PbICP-C in complex with falcipain-2
Descriptor: CADMIUM ION, Falcipain 2, GLYCEROL, ...
Authors:Hansen, G, Hilgenfeld, R.
Deposit date:2010-11-19
Release date:2011-07-27
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural basis for the regulation of cysteine-protease activity by a new class of protease inhibitors in Plasmodium.
Structure, 19, 2011
4CEL
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BU of 4cel by Molmil
ACTIVE-SITE MUTANT D214N DETERMINED AT PH 6.0 WITH NO LIGAND BOUND IN THE ACTIVE SITE
Descriptor: 1,4-BETA-D-GLUCAN CELLOBIOHYDROLASE I, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION
Authors:Divne, C, Stahlberg, J, Jones, T.A.
Deposit date:1996-08-24
Release date:1997-03-12
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Activity studies and crystal structures of catalytically deficient mutants of cellobiohydrolase I from Trichoderma reesei.
J.Mol.Biol., 264, 1996
1SD5
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BU of 1sd5 by Molmil
Crystal structure of Rv1626
Descriptor: IODIDE ION, putative antiterminator
Authors:Morth, J.P, Feng, V, Perry, L.J, Svergun, D.I, Tucker, P.A, TB Structural Genomics Consortium (TBSGC)
Deposit date:2004-02-13
Release date:2004-09-21
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:The Crystal and Solution Structure of a Putative Transcriptional Antiterminator from Mycobacterium tuberculosis.
Structure, 12, 2004
6AMC
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BU of 6amc by Molmil
Engineered tryptophan synthase b-subunit from Pyrococcus furiosus, PfTrpB4D11
Descriptor: SODIUM ION, Tryptophan synthase beta chain 1
Authors:Buller, A.R, Herger, M.
Deposit date:2017-08-09
Release date:2018-05-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Directed Evolution Mimics Allosteric Activation by Stepwise Tuning of the Conformational Ensemble.
J. Am. Chem. Soc., 140, 2018
7STI
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BU of 7sti by Molmil
Full-length insulin receptor bound with unsaturated insulin WT (1 insulin bound) asymmetric conformation
Descriptor: Insulin, Insulin receptor
Authors:Bai, X.C, Choi, E.
Deposit date:2021-11-13
Release date:2022-03-30
Last modified:2022-04-27
Method:ELECTRON MICROSCOPY (4.9 Å)
Cite:Synergistic activation of the insulin receptor via two distinct sites.
Nat.Struct.Mol.Biol., 29, 2022
7STJ
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BU of 7stj by Molmil
Full-length insulin receptor bound with unsaturated insulin WT (2 insulins bound) asymmetric conformation (Conformation 1)
Descriptor: Insulin, Insulin receptor
Authors:Bai, X.C, Choi, E.
Deposit date:2021-11-14
Release date:2022-03-30
Last modified:2022-04-27
Method:ELECTRON MICROSCOPY (4.4 Å)
Cite:Synergistic activation of the insulin receptor via two distinct sites.
Nat.Struct.Mol.Biol., 29, 2022
7STK
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BU of 7stk by Molmil
Full-length insulin receptor bound with unsaturated insulin WT (2 insulins bound) asymmetric conformation (Conformation 2)
Descriptor: Insulin, Insulin receptor
Authors:Bai, X.C, Choi, E.
Deposit date:2021-11-14
Release date:2022-03-30
Last modified:2022-04-27
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Synergistic activation of the insulin receptor via two distinct sites.
Nat.Struct.Mol.Biol., 29, 2022
7STH
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BU of 7sth by Molmil
Full-length insulin receptor bound with unsaturated insulin WT (2 insulin bound) symmetric conformation
Descriptor: Insulin, Insulin receptor
Authors:Bai, X.C, Choi, E.
Deposit date:2021-11-13
Release date:2022-03-30
Last modified:2022-04-27
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Synergistic activation of the insulin receptor via two distinct sites.
Nat.Struct.Mol.Biol., 29, 2022
6BAU
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BU of 6bau by Molmil
Crystal Structure of GltPh R397C in complex with L-Cysteine
Descriptor: CYSTEINE, Glutamate transporter homolog, SODIUM ION
Authors:Font, J, Scopelliti, A.J, Vandenberg, R.J, Boudker, O, Ryan, R.M.
Deposit date:2017-10-15
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Structural characterisation reveals insights into substrate recognition by the glutamine transporter ASCT2/SLC1A5.
Nat Commun, 9, 2018
3O6O
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BU of 3o6o by Molmil
Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of an the inhibitor BIIB021
Descriptor: 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein 83, PENTAETHYLENE GLYCOL
Authors:Wernimont, A.K, Hutchinson, A, Sullivan, H, Weadge, J, Li, Y, Kozieradzki, I, Cossar, D, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P, Fairlamb, A.H, Ferguson, M.A.J, Thompson, S, MacKenzie, C, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC)
Deposit date:2010-07-29
Release date:2010-08-18
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
6BAT
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BU of 6bat by Molmil
Crystal Structure of Wild-Type GltPh in complex with L-aspartate
Descriptor: ASPARTIC ACID, Glutamate transporter homolog, SODIUM ION
Authors:Font, J, Scopelliti, A.J, Vandenberg, R.J, Boudker, O, Ryan, R.M.
Deposit date:2017-10-15
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structural characterisation reveals insights into substrate recognition by the glutamine transporter ASCT2/SLC1A5.
Nat Commun, 9, 2018
8G4G
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BU of 8g4g by Molmil
Crystal Engineering with One 8-mer DNA
Descriptor: DNA (5'-D(*AP*TP*CP*GP*G)-3'), DNA (5'-D(*AP*TP*CP*GP*GP*CP*CP*G)-3'), DNA (5'-D(P*CP*CP*G)-3')
Authors:Zhao, J, Zhang, C, Lu, B, Seeman, N.C, Noinaj, N, Sha, R, Mao, C.
Deposit date:2023-02-09
Release date:2023-05-10
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Divergence and Convergence: Complexity Emerges in Crystal Engineering from an 8-mer DNA.
J.Am.Chem.Soc., 145, 2023
6BAV
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BU of 6bav by Molmil
Crystal Structure of GltPh R397C in complex with S-Benzyl-L-Cysteine
Descriptor: BENZYLCYSTEINE, Glutamate transporter homolog, SODIUM ION
Authors:Font, J, Scopelliti, A.J, Vandenberg, R.J, Boudker, O, Ryan, R.M.
Deposit date:2017-10-16
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:Structural characterisation reveals insights into substrate recognition by the glutamine transporter ASCT2/SLC1A5.
Nat Commun, 9, 2018
6BMI
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BU of 6bmi by Molmil
Crystal Structure of GltPh R397C in complex with L-Serine
Descriptor: Glutamate transporter homolog, SERINE, SODIUM ION
Authors:Font, J, Scopelliti, A.J, Vandenberg, R.J, Boudker, O, Ryan, R.M.
Deposit date:2017-11-14
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.9 Å)
Cite:Structural characterisation reveals insights into substrate recognition by the glutamine transporter ASCT2/SLC1A5.
Nat Commun, 9, 2018
6CP9
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BU of 6cp9 by Molmil
Contact-dependent growth inhibition toxin - immunity protein complex from Klebsiella pneumoniae 342
Descriptor: CdiA, CdiI
Authors:Michalska, K, Stols, L, Eschenfeldt, W, Hayes, C.S, Goulding, C.W, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes (UC4CDI)
Deposit date:2018-03-13
Release date:2019-03-13
Last modified:2020-01-01
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Convergent Evolution of the Barnase/EndoU/Colicin/RelE (BECR) Fold in Antibacterial tRNase Toxins.
Structure, 27, 2019
3OMU
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BU of 3omu by Molmil
Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of a thienopyrimidine derivative
Descriptor: 2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide, Heat shock protein 83
Authors:Wernimont, A.K, Hutchinson, A, Sullivan, H, Weadge, J, Cossar, D, Li, Y, Kozieradzki, I, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P.G, Fairlamb, A.H, MacKenzie, C, Ferguson, M.A.J, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC)
Deposit date:2010-08-27
Release date:2010-10-27
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
6TC4
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BU of 6tc4 by Molmil
AA13 Lytic polysaccharide monooxygenase from Aspergillus oryzae measured with SSX
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, AoAA13, CHLORIDE ION, ...
Authors:Tandrup, T, Muderspach, S.J, Frandsen, K.E.H, Santoni, G, Poulsen, J.C.N, Lo Leggio, L.
Deposit date:2019-11-05
Release date:2020-03-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Further structural studies of the lytic polysaccharide monooxygenase AoAA13 belonging to the starch-active AA13 family
Amylase, 3(1), 2019
1S4X
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BU of 1s4x by Molmil
NMR Structure of the integrin B3 cytoplasmic domain in DPC micelles
Descriptor: Integrin beta-3
Authors:Vinogradova, O, Vaynberg, J, Kong, X, Haas, T.A, Plow, E.F, Qin, J.
Deposit date:2004-01-19
Release date:2004-03-09
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Membrane-mediated structural transitions at the cytoplasmic face during integrin activation.
Proc.Natl.Acad.Sci.USA, 101, 2004
1S4W
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BU of 1s4w by Molmil
NMR structure of the cytoplasmic domain of integrin AIIb in DPC micelles
Descriptor: Integrin alpha-IIb
Authors:Vinogradova, O, Vaynberg, J, Kong, X, Haas, T.A, Plow, E.F, Qin, J.
Deposit date:2004-01-19
Release date:2004-03-09
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Membrane-mediated structural transitions at the cytoplasmic face during integrin activation.
Proc.Natl.Acad.Sci.USA, 101, 2004

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