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7JQ5
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BU of 7jq5 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8
Descriptor: 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE
Authors:Yang, K, Liu, W.
Deposit date:2020-08-10
Release date:2020-12-23
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JQ0
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BU of 7jq0 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI3
Descriptor: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Authors:Yang, K, Liu, W.
Deposit date:2020-08-10
Release date:2020-12-23
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JQ2
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BU of 7jq2 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI5
Descriptor: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
Authors:Yang, K, Liu, W.
Deposit date:2020-08-10
Release date:2020-12-23
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JQ1
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BU of 7jq1 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI4
Descriptor: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide
Authors:Yang, K, Liu, W.
Deposit date:2020-08-10
Release date:2020-12-23
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
1HBV
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BU of 1hbv by Molmil
A CHECK ON RATIONAL DRUG DESIGN. CRYSTAL STRUCTURE OF A COMPLEX OF HIV-1 PROTEASE WITH A NOVEL GAMMA-TURN MIMETIC
Descriptor: 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER, HIV-1 PROTEASE
Authors:Hoog, S, Abdel-Meguid, S.
Deposit date:1995-03-29
Release date:1995-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A check on rational drug design: crystal structure of a complex of human immunodeficiency virus type 1 protease with a novel gamma-turn mimetic inhibitor.
J.Med.Chem., 38, 1995
5VPM
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BU of 5vpm by Molmil
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, SULFATE ION, ...
Authors:Concha, N, Zhao, B.
Deposit date:2017-05-05
Release date:2017-10-18
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
5V8V
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BU of 5v8v by Molmil
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate
Authors:Concha, N, Zhao, B.
Deposit date:2017-03-22
Release date:2017-10-18
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
5VRP
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BU of 5vrp by Molmil
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, SULFATE ION, ...
Authors:Concha, N, Zhao, B.
Deposit date:2017-05-11
Release date:2017-10-18
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (3.22 Å)
Cite:Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
7Y04
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BU of 7y04 by Molmil
Hsp90-AhR-p23 complex
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Aryl hydrocarbon receptor, BERYLLIUM TRIFLUORIDE ION, ...
Authors:Wen, Z.L, Zhai, Y.J, Zhu, Y, Sun, F.
Deposit date:2022-06-03
Release date:2023-01-04
Last modified:2024-07-03
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Cryo-EM structure of the cytosolic AhR complex.
Structure, 31, 2023
8H77
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BU of 8h77 by Molmil
Hsp90-AhR-p23-XAP2 complex
Descriptor: ADENOSINE-5'-DIPHOSPHATE, AH receptor-interacting protein, Aryl hydrocarbon receptor, ...
Authors:Wen, Z.L, Zhai, Y.J, Zhu, Y, Sun, F.
Deposit date:2022-10-19
Release date:2023-01-04
Last modified:2024-07-03
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Cryo-EM structure of the cytosolic AhR complex.
Structure, 31, 2023
7U9Y
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BU of 7u9y by Molmil
WDR5 bound to 2-(3,5-dimethoxybenzyl)-7-((2-methyl-1H-imidazol-1-yl)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one
Descriptor: (5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one, BENZAMIDINE, WD repeat-containing protein 5
Authors:Rietz, T.
Deposit date:2022-03-11
Release date:2022-04-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.
J.Med.Chem., 65, 2022
3N75
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BU of 3n75 by Molmil
X-ray Crystal Structure of the Escherichia coli Inducible Lysine Decarboxylase LdcI
Descriptor: GLYCEROL, GUANOSINE-5',3'-TETRAPHOSPHATE, HEXAETHYLENE GLYCOL, ...
Authors:Kanjee, U, Alexopoulos, E, Pai, E.F, Houry, W.A.
Deposit date:2010-05-26
Release date:2011-02-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Linkage between the bacterial acid stress and stringent responses: the structure of the inducible lysine decarboxylase.
Embo J., 30, 2011
3NBX
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BU of 3nbx by Molmil
Crystal structure of E. coli RavA (Regulatory ATPase variant A) in complex with ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ATPase ravA, SULFATE ION
Authors:El Bakkouri, M.
Deposit date:2010-06-04
Release date:2011-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Structure of RavA MoxR AAA+ protein reveals the design principles of a molecular cage modulating the inducible lysine decarboxylase activity
Proc.Natl.Acad.Sci.USA, 107, 2010
6CV7
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BU of 6cv7 by Molmil
Mouse Protocadherin-15 Extracellular Cadherin Domains 1 through 3
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Dionne, G, Shapiro, L.
Deposit date:2018-03-27
Release date:2018-08-01
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.692 Å)
Cite:Mechanotransduction by PCDH15 Relies on a Novel cis-Dimeric Architecture.
Neuron, 99, 2018
6DY7
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BU of 6dy7 by Molmil
WDR5 in complex with a WIN site inhibitor
Descriptor: DIMETHYL SULFOXIDE, N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine, SULFATE ION, ...
Authors:Phan, J, Wang, F, Fesik, S.W.
Deposit date:2018-07-01
Release date:2019-03-13
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
6DYA
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BU of 6dya by Molmil
WDR5 in complex with a WIN site inhibitor
Descriptor: DIMETHYL SULFOXIDE, N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide, SULFATE ION, ...
Authors:Phan, J, Wang, F, Fesik, S.W.
Deposit date:2018-07-01
Release date:2019-03-13
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
6E1Y
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BU of 6e1y by Molmil
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design
Descriptor: N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide, WD repeat-containing protein 5
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-07-10
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.219 Å)
Cite:Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
6E23
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BU of 6e23 by Molmil
Displacement of WDR5 from chromatin by a pharmacological WIN site inhibitor with picomolar affinity
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide, WD repeat-containing protein 5
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-07-10
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
6E22
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BU of 6e22 by Molmil
Displacement of WDR5 from chromatin by a pharmacological WIN site inhibitor with picomolar affinity
Descriptor: 3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide, SULFATE ION, WD repeat-containing protein 5
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-07-10
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
6E1Z
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BU of 6e1z by Molmil
Displacement of WDR5 from chromatin by a pharmacological WIN site inhibitor with picomolar affinity
Descriptor: 5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid, WD repeat-containing protein 5
Authors:Phan, J, Fesik, S.W.
Deposit date:2018-07-10
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Cell Rep, 26, 2019
1SN4
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BU of 1sn4 by Molmil
STRUCTURE OF SCORPION NEUROTOXIN BMK M4
Descriptor: ACETATE ION, PROTEIN (NEUROTOXIN BMK M4)
Authors:He, X.L, Li, H.M, Liu, X.Q, Zeng, Z.H, Wang, D.C.
Deposit date:1998-11-11
Release date:1999-11-17
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Crystal structures of two alpha-like scorpion toxins: non-proline cis peptide bonds and implications for new binding site selectivity on the sodium channel.
J.Mol.Biol., 292, 1999
1SNB
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BU of 1snb by Molmil
STRUCTURE OF SCORPION NEUROTOXIN BMK M8
Descriptor: NEUROTOXIN BMK M8
Authors:Wang, D.C, Zeng, Z.H, Li, H.M.
Deposit date:1997-03-12
Release date:1997-05-15
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of an acidic neurotoxin from scorpion Buthus martensii Karsch at 1.85 A resolution.
J.Mol.Biol., 261, 1996
1SN1
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BU of 1sn1 by Molmil
STRUCTURE OF SCORPION NEUROTOXIN BMK M1
Descriptor: PROTEIN (NEUROTOXIN BMK M1)
Authors:He, X.L, Li, H.M, Liu, X.Q, Zeng, Z.H, Wang, D.C.
Deposit date:1998-11-12
Release date:1999-11-17
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structures of two alpha-like scorpion toxins: non-proline cis peptide bonds and implications for new binding site selectivity on the sodium channel.
J.Mol.Biol., 292, 1999
5FFG
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BU of 5ffg by Molmil
Crystal structure of integrin alpha V beta 6 head
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Dong, X, Springer, T.A.
Deposit date:2015-12-18
Release date:2017-01-25
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Force interacts with macromolecular structure in activation of TGF-beta.
Nature, 542, 2017
6MCW
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BU of 6mcw by Molmil
Crystal structure of the P450 domain of the CYP51-ferredoxin fusion protein from Methylococcus capsulatus, complex with the detergent Anapoe-X-114
Descriptor: 23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol, Cytochrome P450 51, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hargrove, T, Wawrzak, Z, Lamb, D.C, Lepesheva, G.I.
Deposit date:2018-09-02
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Concerning P450 evolution: Structural Analyses Support Bacterial Origin of Sterol 14 alpha-Demethylases.
Mol.Biol.Evol., 2020

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