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4QZV
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BU of 4qzv by Molmil
Bat-derived coronavirus HKU4 uses MERS-CoV receptor human CD26 for cell entry
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ...
Authors:Gao, F.G, Wang, Q.H, Qi, J.X, Lu, G.W.
Deposit date:2014-07-29
Release date:2014-10-29
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.592 Å)
Cite:Bat Origins of MERS-CoV Supported by Bat Coronavirus HKU4 Usage of Human Receptor CD26.
Cell Host Microbe, 16, 2014
5UQV
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BU of 5uqv by Molmil
USP7 in complex with GNE6640 (4-(2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl)phenol)
Descriptor: 4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl]phenol, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Murray, J.M, Rouge, L.
Deposit date:2017-02-08
Release date:2017-10-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:USP7 small-molecule inhibitors interfere with ubiquitin binding.
Nature, 550, 2017
5UQX
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BU of 5uqx by Molmil
USP7 in complex with GNE6776 (6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl-[3,3'-bipyridine]-6-carboxamide)
Descriptor: 6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Murray, J.M, Rouge, L.
Deposit date:2017-02-08
Release date:2017-10-25
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:USP7 small-molecule inhibitors interfere with ubiquitin binding.
Nature, 550, 2017
5UPW
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BU of 5upw by Molmil
CryoEM Structure Refinement by Integrating NMR Chemical Shifts with Molecular Dynamics Simulations
Descriptor: Gag polyprotein
Authors:Perilla, J.R.
Deposit date:2017-02-04
Release date:2017-03-01
Last modified:2022-03-30
Method:ELECTRON MICROSCOPY (5 Å)
Cite:CryoEM Structure Refinement by Integrating NMR Chemical Shifts with Molecular Dynamics Simulations.
J Phys Chem B, 121, 2017
6D1D
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BU of 6d1d by Molmil
Crystal structure of NDM-1 complexed with compound 6
Descriptor: ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ...
Authors:Pemberton, O.A, Chen, Y.
Deposit date:2018-04-11
Release date:2019-04-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
6D1I
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BU of 6d1i by Molmil
Crystal structure of NDM-1 complexed with compound 12
Descriptor: ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ...
Authors:Pemberton, O.A, Chen, Y.
Deposit date:2018-04-11
Release date:2019-04-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
7AX3
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BU of 7ax3 by Molmil
CryoEM structure of the super-constricted two-start dynamin 1 filament
Descriptor: Dynamin-1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
Authors:Liu, J.W, Zhang, P.J.
Deposit date:2020-11-09
Release date:2021-11-10
Method:ELECTRON MICROSCOPY (3.74 Å)
Cite:CryoEM structure of the super-constricted two-start dynamin 1 filament.
Nat Commun, 12, 2021
8OPS
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BU of 8ops by Molmil
Human terminal uridylyltransferase 7 (TUT7/ZCCHC6) bound with pre-let7g miRNA and Lin28A - complex 1
Descriptor: Protein lin-28 homolog A, RNA (71-MER) Let7g, Terminal uridylyltransferase 7, ...
Authors:Yi, G, Ye, M, Gilbert, R.J.
Deposit date:2023-04-08
Release date:2024-07-24
Method:ELECTRON MICROSCOPY (3.82 Å)
Cite:Structural basis for activity switching in polymerases determining the fate of let-7 pre-miRNAs
Nat.Struct.Mol.Biol., 2024
8OPP
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BU of 8opp by Molmil
Structure of human terminal uridylyltransferase 7 (hTUT7/ZCCHC6) bound with pre-let7g miRNA and UTPalphaS
Descriptor: RNA (25-MER), Terminal uridylyltransferase 7, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate
Authors:Yi, G, Ye, M, Gilbert, R.J.
Deposit date:2023-04-07
Release date:2024-07-24
Method:ELECTRON MICROSCOPY (3.76 Å)
Cite:Structural basis for activity switching in polymerases determining the fate of let-7 pre-miRNAs
Nat.Struct.Mol.Biol., 2024
8OPT
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BU of 8opt by Molmil
Human terminal uridylyltransferase 7 (TUT7/ZCCHC6) bound with pre-let7g miRNA and Lin28A - complex 2
Descriptor: Protein lin-28 homolog A, RNA (53-MER), Terminal uridylyltransferase 7, ...
Authors:Yi, G, Ye, M, Gilbert, R.J.
Deposit date:2023-04-08
Release date:2024-07-24
Method:ELECTRON MICROSCOPY (3.65 Å)
Cite:Structural basis for activity switching in polymerases determining the fate of let-7 pre-miRNAs
Nat.Struct.Biol., 2024
8OEF
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BU of 8oef by Molmil
Structure of human terminal uridylyltransferase 7 (hTUT7/ZCCHC6)
Descriptor: Terminal uridylyltransferase 7
Authors:Yi, G, Ye, M, Gilbert, R.J.
Deposit date:2023-03-10
Release date:2024-07-24
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Structural basis for activity switching in polymerases determining the fate of let-7 pre-miRNAs
Nat.Struct.Mol.Biol., 2024
7AW9
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BU of 7aw9 by Molmil
CCAAT-binding complex and HapX bound to Aspergillus fumigatus cccA DNA
Descriptor: BZIP domain-containing protein, CBFD_NFYB_HMF domain-containing protein, CHLORIDE ION, ...
Authors:Huber, E.M, Groll, M.
Deposit date:2020-11-06
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structural insights into cooperative DNA recognition by the CCAAT-binding complex and its bZIP transcription factor HapX.
Structure, 30, 2022
7AW7
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BU of 7aw7 by Molmil
CCAAT-binding complex and HapX bound to Aspergillus nidulans cccA DNA
Descriptor: BZIP domain-containing protein, CBFD_NFYB_HMF domain-containing protein, CHLORIDE ION, ...
Authors:Huber, E.M, Groll, M.
Deposit date:2020-11-06
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structural insights into cooperative DNA recognition by the CCAAT-binding complex and its bZIP transcription factor HapX.
Structure, 30, 2022
6PGP
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BU of 6pgp by Molmil
Crystal structure of human KRAS G12C covalently bound to a quinazolinone inhibitor
Descriptor: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one, CALCIUM ION, GTPase KRas, ...
Authors:Mohr, C, Whittington, D.A.
Deposit date:2019-06-24
Release date:2019-12-25
Last modified:2020-01-22
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of a Covalent Inhibitor of KRASG12C(AMG 510) for the Treatment of Solid Tumors.
J.Med.Chem., 63, 2020
4RIQ
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BU of 4riq by Molmil
Crystal structure of DPY-30 dimerization/docking domain in complex with Ash2L Sdc1-DPY-30 Interacting region (SDI)
Descriptor: Protein dpy-30 homolog, SULFATE ION, Set1/Ash2 histone methyltransferase complex subunit ASH2
Authors:Tremblay, V, Couture, J.-F.
Deposit date:2014-10-07
Release date:2014-12-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.231 Å)
Cite:Molecular Basis for DPY-30 Association to COMPASS-like and NURF Complexes.
Structure, 22, 2014
6P8Y
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BU of 6p8y by Molmil
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.
Descriptor: 2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Mohr, C.
Deposit date:2019-06-08
Release date:2019-08-28
Last modified:2019-10-02
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Acs Med.Chem.Lett., 10, 2019
6P8X
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BU of 6p8x by Molmil
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.
Descriptor: 2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide, CALCIUM ION, GTPase KRas, ...
Authors:Mohr, C.
Deposit date:2019-06-08
Release date:2019-08-28
Last modified:2019-10-02
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Acs Med.Chem.Lett., 10, 2019
4R54
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BU of 4r54 by Molmil
Complex crystal structure of sp-Aspartate-Semialdehyde-Dehydrogenase with 3-carboxy-ethyl-phthalic acid
Descriptor: 3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid, ACETATE ION, Aspartate-semialdehyde dehydrogenase, ...
Authors:Pavlovsky, A.G, Viola, R.E.
Deposit date:2014-08-20
Release date:2014-12-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway.
Acta Crystallogr.,Sect.D, 70, 2014
9F98
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BU of 9f98 by Molmil
Crystal structure of MUS81-EME1, apo form.
Descriptor: Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81
Authors:Collie, G.W.
Deposit date:2024-05-07
Release date:2024-07-03
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Fragment-Based Discovery of Novel MUS81 Inhibitors
Acs Med.Chem.Lett., 2024
9F9M
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BU of 9f9m by Molmil
Crystal structure of MUS81-EME1 bound by compound 21.
Descriptor: 5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ...
Authors:Collie, G.W.
Deposit date:2024-05-08
Release date:2024-06-19
Method:X-RAY DIFFRACTION (2.469 Å)
Cite:Fragment-Based Discovery of Novel MUS81 Inhibitors
Acs Med.Chem.Lett., 2024
9F9K
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BU of 9f9k by Molmil
Crystal structure of MUS81-EME1 bound by compound 15.
Descriptor: 5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ...
Authors:Collie, G.W.
Deposit date:2024-05-07
Release date:2024-07-03
Method:X-RAY DIFFRACTION (2.728 Å)
Cite:Fragment-Based Discovery of Novel MUS81 Inhibitors
Acs Med.Chem.Lett., 2024
9F99
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BU of 9f99 by Molmil
Crystal structure of MUS81-EME1 bound by compound 10.
Descriptor: 2-(4-chlorophenyl)-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ...
Authors:Collie, G.W.
Deposit date:2024-05-07
Release date:2024-06-19
Method:X-RAY DIFFRACTION (2.803 Å)
Cite:Fragment-Based Discovery of Novel MUS81 Inhibitors
Acs Med.Chem.Lett., 2024
9F9L
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BU of 9f9l by Molmil
Crystal structure of MUS81-EME1 bound by compound 16.
Descriptor: 2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ...
Authors:Collie, G.W.
Deposit date:2024-05-07
Release date:2024-07-03
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Fragment-Based Discovery of Novel MUS81 Inhibitors
Acs Med.Chem.Lett., 2024
9F9A
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BU of 9f9a by Molmil
Crystal structure of MUS81-EME1 bound by compound 12.
Descriptor: 2-naphthalen-2-yl-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ...
Authors:Collie, G.W.
Deposit date:2024-05-07
Release date:2024-06-19
Method:X-RAY DIFFRACTION (2.911 Å)
Cite:Fragment-Based Discovery of Novel MUS81 Inhibitors
Acs Med.Chem.Lett., 2024
7SSM
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BU of 7ssm by Molmil
Crystal structure of human STING R232 in complex with compound 11
Descriptor: 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid, Stimulator of interferon genes protein
Authors:Sack, J.S, Critton, D.A.
Deposit date:2021-11-11
Release date:2022-02-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Discovery of Non-Nucleotide Small-Molecule STING Agonists via Chemotype Hybridization.
J.Med.Chem., 65, 2022

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