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2VNN
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BU of 2vnn by Molmil
Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-1- methyl-3,4-dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9- carboxamide 2,2-dioxide
Descriptor: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
Authors:Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, East, P, Hawkins, J, Howes, C, Hussain, I, Jeffrey, P, Maile, G, Matico, R, Mosley, J, Naylor, A, OBrien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:2008-02-05
Release date:2008-05-20
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Second Generation of Hydroxyethylamine Bace-1 Inhibitors: Optimizing Potency and Oral Bioavailability.
J.Med.Chem., 51, 2008
2VNM
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BU of 2vnm by Molmil
Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)benzamide
Descriptor: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
Authors:Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, East, P, Hawkins, J, Howes, C, Hussain, I, Jeffrey, P, Maile, G, Matico, R, Mosley, J, Naylor, A, OBrien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:2008-02-05
Release date:2008-05-20
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Second Generation of Hydroxyethylamine Bace-1 Inhibitors: Optimizing Potency and Oral Bioavailability.
J.Med.Chem., 51, 2008
3H4M
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BU of 3h4m by Molmil
AAA ATPase domain of the proteasome- activating nucleotidase
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Proteasome-activating nucleotidase
Authors:Jeffrey, P, Zhang, F, Hu, M, Tian, G, Zhang, P, Finley, D, Shi, Y.
Deposit date:2009-04-20
Release date:2009-06-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.106 Å)
Cite:Structural Insights into the Regulatory Particle of the Proteasome from Methanocaldococcus jannaschii.
Mol.Cell, 34, 2009
8AAA
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BU of 8aaa by Molmil
Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide
Descriptor: 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Spike protein S1, Stapled peptide
Authors:Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M.
Deposit date:2022-06-30
Release date:2023-06-28
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2.
Nat Commun, 14, 2023
6Z7B
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BU of 6z7b by Molmil
Variant Surface Glycoprotein VSGsur bound to suramin
Descriptor: 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID, Variant surface glycoprotein Sur, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zeelen, J.P, Straaten van, M, Stebbins, C.E, Jeffrey, P.
Deposit date:2020-05-30
Release date:2021-03-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Structure of trypanosome coat protein VSGsur and function in suramin resistance.
Nat Microbiol, 6, 2021
7Z8O
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BU of 7z8o by Molmil
Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide
Descriptor: 2,4,6-tris(chloromethyl)-1,3,5-triazine, GLYCEROL, Spike protein S1, ...
Authors:Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M.
Deposit date:2022-03-18
Release date:2023-06-28
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (0.96 Å)
Cite:Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2.
Nat Commun, 14, 2023
4C66
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BU of 4c66 by Molmil
Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains
Descriptor: 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, BROMODOMAIN-CONTAINING PROTEIN 4
Authors:Chung, C, Mirguet, O.
Deposit date:2013-09-17
Release date:2013-10-02
Last modified:2013-10-30
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Discovery of Epigenetic Regulator I-Bet762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the Bet Bromodomains.
J.Med.Chem., 56, 2013
4C67
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BU of 4c67 by Molmil
Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains
Descriptor: 1,2-ETHANEDIOL, 13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene, BROMODOMAIN-CONTAINING PROTEIN 4
Authors:Chung, C, Mirguet, O.
Deposit date:2013-09-17
Release date:2013-10-02
Last modified:2013-10-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of Epigenetic Regulator I-Bet762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the Bet Bromodomains.
J.Med.Chem., 56, 2013
1TSR
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BU of 1tsr by Molmil
P53 CORE DOMAIN IN COMPLEX WITH DNA
Descriptor: DNA (5'-D(*AP*TP*AP*AP*TP*TP*GP*GP*GP*CP*AP*AP*GP*TP*CP*TP*A P*GP*GP*AP*A)-3'), DNA (5'-D(*TP*TP*TP*CP*CP*TP*AP*GP*AP*CP*TP*TP*GP*CP*CP*CP*A P*AP*TP*TP*A)-3'), PROTEIN (P53 TUMOR SUPPRESSOR), ...
Authors:Cho, Y, Gorina, S, Jeffrey, P, Pavletich, N.
Deposit date:1995-07-28
Release date:1996-01-29
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of a p53 tumor suppressor-DNA complex: understanding tumorigenic mutations.
Science, 265, 1994
3QP4
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BU of 3qp4 by Molmil
Crystal structure of CviR ligand-binding domain bound to C10-HSL
Descriptor: CviR transcriptional regulator, N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide
Authors:Chen, G, Swem, L, Swem, D, Stauff, D, O'Loughlin, C, Jeffrey, P, Bassler, B, Hughson, F.
Deposit date:2011-02-11
Release date:2011-03-30
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:A strategy for antagonizing quorum sensing.
Mol.Cell, 42, 2011
3QP2
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BU of 3qp2 by Molmil
Crystal structure of CviR ligand-binding domain bound to C8-HSL
Descriptor: CviR transcriptional regulator, N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE
Authors:Chen, G, Swem, L, Swem, D, Stauff, D, O'Loughlin, C, Jeffrey, P, Bassler, B, Hughson, F.
Deposit date:2011-02-11
Release date:2011-03-30
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.638 Å)
Cite:A strategy for antagonizing quorum sensing.
Mol.Cell, 42, 2011
3QP8
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BU of 3qp8 by Molmil
Crystal structure of CviR (Chromobacterium violaceum 12472) ligand-binding domain bound to C10-HSL
Descriptor: CviR transcriptional regulator, N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide
Authors:Chen, G, Swem, L, Swem, D, Stauff, D, O'Loughlin, C, Jeffrey, P, Bassler, B, Hughson, F.
Deposit date:2011-02-11
Release date:2011-03-30
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A strategy for antagonizing quorum sensing.
Mol.Cell, 42, 2011
3QP5
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BU of 3qp5 by Molmil
Crystal structure of CviR bound to antagonist chlorolactone (CL)
Descriptor: 4-(4-chlorophenoxy)-N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide, CviR transcriptional regulator
Authors:Chen, G, Swem, L, Swem, D, Stauff, D, O'Loughlin, C, Jeffrey, P, Bassler, B, Hughson, F.
Deposit date:2011-02-11
Release date:2011-03-30
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.249 Å)
Cite:A strategy for antagonizing quorum sensing.
Mol.Cell, 42, 2011
3QP6
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BU of 3qp6 by Molmil
Crystal structure of CviR (Chromobacterium violaceum 12472) bound to C6-HSL
Descriptor: CviR transcriptional regulator, N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide
Authors:Chen, G, Swem, L, Swem, D, Stauff, D, O'Loughlin, C, Jeffrey, P, Bassler, B, Hughson, F.
Deposit date:2011-02-11
Release date:2011-03-30
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:A strategy for antagonizing quorum sensing.
Mol.Cell, 42, 2011
3QP1
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BU of 3qp1 by Molmil
Crystal structure of CviR ligand-binding domain bound to the native ligand C6-HSL
Descriptor: CviR transcriptional regulator, N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide
Authors:Chen, G, Swem, L, Swem, D, Stauff, D, O'Loughlin, C, Jeffrey, P, Bassler, B, Hughson, F.
Deposit date:2011-02-11
Release date:2011-03-30
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:A strategy for antagonizing quorum sensing.
Mol.Cell, 42, 2011
3ZYU
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BU of 3zyu by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with I-BET151(GSK1210151A)
Descriptor: 1,2-ETHANEDIOL, 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE, BROMODOMAIN-CONTAINING PROTEIN 4
Authors:Chung, C.W, Mirguet, O.
Deposit date:2011-08-25
Release date:2011-11-02
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Inhibition of Bet Recruitment to Chromatin as an Effective Treatment for Mll-Fusion Leukaemia.
Nature, 478, 2011
4G0F
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BU of 4g0f by Molmil
Crystal structure of the complex of a human telomeric repeat G-quadruplex and N-methyl mesoporphyrin IX (P6)
Descriptor: DNA (5'-D(*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), N-METHYLMESOPORPHYRIN, POTASSIUM ION
Authors:Nicoludis, J.M, Miller, S.T, Jeffrey, P, Lawton, T.J, Rosenzweig, A.C, Yatsunyk, L.A.
Deposit date:2012-07-09
Release date:2012-12-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Optimized End-Stacking Provides Specificity of N-Methyl Mesoporphyrin IX for Human Telomeric G-Quadruplex DNA.
J.Am.Chem.Soc., 134, 2012
4FXM
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BU of 4fxm by Molmil
Crystal structure of the complex of a human telomeric repeat G-quadruplex and N-methyl mesoporphyrin IX (P21212)
Descriptor: DNA (5'-D(*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), N-METHYLMESOPORPHYRIN, POTASSIUM ION
Authors:Nicoludis, J.M, Miller, S.T, Jeffrey, P, Lawton, T.J, Rosenzweig, A.C, Yatsunyk, L.A.
Deposit date:2012-07-03
Release date:2012-12-26
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.651 Å)
Cite:Optimized End-Stacking Provides Specificity of N-Methyl Mesoporphyrin IX for Human Telomeric G-Quadruplex DNA.
J.Am.Chem.Soc., 134, 2012
6MYW
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BU of 6myw by Molmil
Gluconobacter Ene-Reductase (GluER) mutant - T36A
Descriptor: ACETATE ION, FLAVIN MONONUCLEOTIDE, GLYCEROL, ...
Authors:Garfinkle, S.E, Jeffrey, P, Hyster, T.K.
Deposit date:2018-11-02
Release date:2019-06-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.157 Å)
Cite:Photoexcitation of flavoenzymes enables a stereoselective radical cyclization.
Science, 364, 2019
6O08
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BU of 6o08 by Molmil
Gluconobacter Ene-Reductase (GluER)
Descriptor: ACETATE ION, CHLORIDE ION, FLAVIN MONONUCLEOTIDE, ...
Authors:Garfinkle, S.E, Jeffrey, P, Hyster, T.K.
Deposit date:2019-02-15
Release date:2019-06-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Photoexcitation of flavoenzymes enables a stereoselective radical cyclization.
Science, 364, 2019
7TNB
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BU of 7tnb by Molmil
Caulobacter segnis arene reductase (CSAR) - WT
Descriptor: ACETATE ION, FLAVIN MONONUCLEOTIDE, NADH:flavin oxidoreductase/NADH oxidase, ...
Authors:Garfinkle, S.E, Jeffrey, P, Hyster, T.K.
Deposit date:2022-01-20
Release date:2022-08-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:An asymmetric sp 3 -sp 3 cross-electrophile coupling using 'ene'-reductases.
Nature, 610, 2022

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