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4HVA
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BU of 4hva by Molmil
Mechanistic and Structural Understanding of Uncompetitive Inhibitors of Caspase-6
Descriptor: Caspase-6, N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide, VEID Inhibitor
Authors:Murray, J.M, Steffek, M.
Deposit date:2012-11-05
Release date:2013-03-20
Method:X-RAY DIFFRACTION (2.074 Å)
Cite:Mechanistic and structural understanding of uncompetitive inhibitors of caspase-6.
Plos One, 7, 2012
8T8F
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BU of 8t8f by Molmil
Smc5/6 8mer
Descriptor: DNA repair protein KRE29, Non-structural maintenance of chromosome element 4, Non-structural maintenance of chromosome element 5, ...
Authors:Yu, Y, Patel, D.J.
Deposit date:2023-06-22
Release date:2023-11-15
Method:ELECTRON MICROSCOPY (4.8 Å)
Cite:Molecular basis for Nse5-6 mediated regulation of Smc5/6 functions.
Proc.Natl.Acad.Sci.USA, 120, 2023
8T8E
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BU of 8t8e by Molmil
cryoEM structure of Smc5/6 5mer
Descriptor: DNA repair protein KRE29, Non-structural maintenance of chromosome element 5, Structural maintenance of chromosomes protein 6
Authors:Yu, Y, Patel, D.J.
Deposit date:2023-06-22
Release date:2023-11-15
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Molecular basis for Nse5-6 mediated regulation of Smc5/6 functions.
Proc.Natl.Acad.Sci.USA, 120, 2023
8HVS
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BU of 8hvs by Molmil
Solution Structure of the Antimicrobial Peptide HT-2
Descriptor: ARG-PHE-LEU-ARG-ARG-ILE-PHE-PHE-PHE-PHE
Authors:Li, S, Yang, A.
Deposit date:2022-12-27
Release date:2023-10-25
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Design and evaluation of tadpole-like conformational antimicrobial peptides.
Commun Biol, 6, 2023
3NVI
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BU of 3nvi by Molmil
Structure of N-terminal truncated Nop56/58 bound with L7Ae and box C/D RNA
Descriptor: 50S ribosomal protein L7Ae, NOP5/NOP56 related protein, RNA (5'-R(*CP*UP*CP*UP*GP*AP*CP*CP*GP*AP*AP*AP*GP*GP*CP*GP*UP*GP*AP*UP*GP*AP*GP*C)-3')
Authors:Li, H, Xue, S, Wang, R.
Deposit date:2010-07-08
Release date:2011-07-20
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.709 Å)
Cite:Structural basis for substrate placement by an archaeal box C/D ribonucleoprotein particle.
Mol.Cell, 39, 2010
5WHC
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BU of 5whc by Molmil
USP7 in complex with Cpd2 (4-(3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl)phenol)
Descriptor: 4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Murray, J.M, Rouge, L.
Deposit date:2017-07-16
Release date:2017-12-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.548 Å)
Cite:Discovery of Small-Molecule Inhibitors of Ubiquitin Specific Protease 7 (USP7) Using Integrated NMR and in Silico Techniques.
J. Med. Chem., 60, 2017
3PB1
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BU of 3pb1 by Molmil
Crystal Structure of a Michaelis Complex between Plasminogen Activator Inhibitor-1 and Urokinase-type Plasminogen Activator
Descriptor: Plasminogen activator inhibitor 1, Plasminogen activator, urokinase, ...
Authors:Lin, Z, Jiang, L, Huang, M, Structure 2 Function Project (S2F)
Deposit date:2010-10-20
Release date:2010-12-29
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for recognition of urokinase-type plasminogen activator by plasminogen activator inhibitor-1.
J.Biol.Chem., 286, 2011
5H06
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BU of 5h06 by Molmil
Crystal structure of AmyP in complex with maltose
Descriptor: AmyP, CALCIUM ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:He, C, Liu, Y.
Deposit date:2016-10-03
Release date:2017-08-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of a raw-starch-degrading bacterial alpha-amylase belonging to subfamily 37 of the glycoside hydrolase family GH13
Sci Rep, 7, 2017
6KIF
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BU of 6kif by Molmil
Structure of cyanobacterial photosystem I-IsiA-flavodoxin supercomplex
Descriptor: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
Authors:Cao, P, Cao, D.F, Si, L, Su, X.D, Chang, W.R, Liu, Z.F, Zhang, X.Z, Li, M.
Deposit date:2019-07-18
Release date:2020-02-12
Last modified:2020-03-04
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Structural basis for energy and electron transfer of the photosystem I-IsiA-flavodoxin supercomplex.
Nat.Plants, 6, 2020
3P8B
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BU of 3p8b by Molmil
X-ray crystal structure of Pyrococcus furiosus transcription elongation factor Spt4/5
Descriptor: BETA-MERCAPTOETHANOL, DNA-directed RNA polymerase, subunit e'', ...
Authors:Murakami, K.S, Klein, B.J.
Deposit date:2010-10-13
Release date:2011-01-26
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:RNA polymerase and transcription elongation factor Spt4/5 complex structure.
Proc.Natl.Acad.Sci.USA, 108, 2011
5G5J
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BU of 5g5j by Molmil
Crystal structure of human CYP3A4 bound to metformin
Descriptor: CYTOCHROME P450 3A4, Metformin, PROTOPORPHYRIN IX CONTAINING FE
Authors:Sevrioukova, I.
Deposit date:2016-05-25
Release date:2017-06-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Heme Binding Biguanides Target Cytochrome P450-Dependent Cancer Cell Mitochondria.
Cell Chem Biol, 24, 2017
5H05
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BU of 5h05 by Molmil
Crystal structure of AmyP E221Q in complex with MALTOTRIOSE
Descriptor: AmyP, CALCIUM ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:He, C, Liu, Y.
Deposit date:2016-10-03
Release date:2017-08-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Crystal structure of a raw-starch-degrading bacterial alpha-amylase belonging to subfamily 37 of the glycoside hydrolase family GH13
Sci Rep, 7, 2017
4P0N
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BU of 4p0n by Molmil
Crystal structure of PDE10a with a novel Imidazo[4,5-b]pyridine inhibitor
Descriptor: GLYCEROL, N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, ...
Authors:Chmait, S.
Deposit date:2014-02-21
Release date:2014-10-01
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
5U6J
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BU of 5u6j by Molmil
Factor VIIa in complex with the inhibitor 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide
Descriptor: 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide, CALCIUM ION, Coagulation factor VII Heavy Chain, ...
Authors:Wei, A.
Deposit date:2016-12-08
Release date:2017-05-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Neutral macrocyclic factor VIIa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5UJ3
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BU of 5uj3 by Molmil
Crystal structure of the KPC-2 beta-lactamase complexed with hydrolyzed cefotaxime
Descriptor: (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL
Authors:Pemberton, O.A, Chen, Y.
Deposit date:2017-01-16
Release date:2017-04-26
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Molecular Basis of Substrate Recognition and Product Release by the Klebsiella pneumoniae Carbapenemase (KPC-2).
J. Med. Chem., 60, 2017
3T7Z
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BU of 3t7z by Molmil
Structure of Methanocaldococcus jannaschii Nop N-terminal domain
Descriptor: ACETATE ION, GLYCEROL, Nucleolar protein Nop 56/58, ...
Authors:Biswas, S, Maxwell, S.
Deposit date:2011-07-31
Release date:2012-04-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structurally Conserved Nop56/58 N-terminal Domain Facilitates Archaeal Box C/D Ribonucleoprotein-guided Methyltransferase Activity.
J.Biol.Chem., 287, 2012
4N6G
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BU of 4n6g by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
Descriptor: 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one, Caspase-6, PHOSPHATE ION
Authors:Murray, J.M, Steffek, M.
Deposit date:2013-10-11
Release date:2014-01-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.142 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4NBK
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BU of 4nbk by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
Descriptor: 2-{[(3-methylpyridin-2-yl)amino]methyl}phenol, Caspase-6, PHOSPHATE ION
Authors:Murray, J.M, Steffek, M.
Deposit date:2013-10-23
Release date:2014-01-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.936 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
3J2Z
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BU of 3j2z by Molmil
Electron Cryo-microscopy of Chikungunya VLP in complex with neutralizing antibody Fab m10
Descriptor: m10 heavy chain, m10 light chain
Authors:Sun, S, Xiang, Y, Rossmann, M.G.
Deposit date:2013-01-28
Release date:2013-04-24
Last modified:2018-07-18
Method:ELECTRON MICROSCOPY (16.9 Å)
Cite:Structural analyses at pseudo atomic resolution of Chikungunya virus and antibodies show mechanisms of neutralization.
Elife, 2, 2013
4P1R
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BU of 4p1r by Molmil
Crystal Structure of PDE10A with Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors
Descriptor: GLYCEROL, N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine, SULFATE ION, ...
Authors:Chmait, S.
Deposit date:2014-02-27
Release date:2014-07-23
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.243 Å)
Cite:Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
7DTC
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BU of 7dtc by Molmil
voltage-gated sodium channel Nav1.5-E1784K
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Sodium channel protein type 5 subunit alpha
Authors:Yan, N, Pan, X, Li, Z.
Deposit date:2021-01-04
Release date:2021-03-24
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Structure of human Na v 1.5 reveals the fast inactivation-related segments as a mutational hotspot for the long QT syndrome.
Proc.Natl.Acad.Sci.USA, 118, 2021
2JUS
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BU of 2jus by Molmil
alpha RgIA, a Novel Conotoxin that Blocks the alpha9-alpha10 nAChR
Descriptor: Alpha-conotoxin RgIA
Authors:Feng, Z, Ellison, M.
Deposit date:2007-09-02
Release date:2011-05-25
Last modified:2021-10-20
Method:SOLUTION NMR
Cite:Alpha-RgIA, a novel conotoxin that blocks the alpha9alpha10 nAChR: structure and identification of key receptor-binding residues.
J.Mol.Biol., 377, 2008
4NBL
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BU of 4nbl by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
Descriptor: 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol, Caspase-6, PHOSPHATE ION
Authors:Murray, J.M, Steffek, M.
Deposit date:2013-10-23
Release date:2014-01-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.756 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
2JUR
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BU of 2jur by Molmil
alpha RgIA, a Novel Conotoxin that Blocks the alpha9-alpha10 nAChR
Descriptor: Alpha-conotoxin RgIA
Authors:Feng, Z, Ellison, M.
Deposit date:2007-09-02
Release date:2011-05-25
Last modified:2021-10-20
Method:SOLUTION NMR
Cite:Alpha-RgIA, a novel conotoxin that blocks the alpha9alpha10 nAChR: structure and identification of key receptor-binding residues.
J.Mol.Biol., 377, 2008
5UL8
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BU of 5ul8 by Molmil
Apo KPC-2 beta-lactamase crystal structure at 1.15 Angstrom resolution
Descriptor: Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, SULFATE ION
Authors:Pemberton, O.A, Chen, Y.
Deposit date:2017-01-24
Release date:2017-04-26
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Molecular Basis of Substrate Recognition and Product Release by the Klebsiella pneumoniae Carbapenemase (KPC-2).
J. Med. Chem., 60, 2017

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