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4O3S
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BU of 4o3s by Molmil
Crystal structure of human polymerase eta extending an 8-oxog dna lesion: post insertion of 8-oxog-dc pair
Descriptor: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*C)-3'), DNA (5'-D(*CP*AP*TP*GP*(8OG)P*TP*GP*AP*CP*GP*CP*T)-3'), ...
Authors:Patra, A, Egli, M.
Deposit date:2013-12-18
Release date:2014-04-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.717 Å)
Cite:Kinetics, Structure, and Mechanism of 8-Oxo-7,8-dihydro-2'-deoxyguanosine Bypass by Human DNA Polymerase eta
J.Biol.Chem., 289, 2014
3CIC
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BU of 3cic by Molmil
Structure of BACE Bound to SCH709583
Descriptor: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Strickland, C, Cumming, J.
Deposit date:2008-03-11
Release date:2008-06-10
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
4OK5
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BU of 4ok5 by Molmil
Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 9 [1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid]
Descriptor: CALCIUM ION, Serine protease NS3, [1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid
Authors:Padyana, A.K.
Deposit date:2014-01-21
Release date:2014-03-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
J.Med.Chem., 57, 2014
5ULA
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BU of 5ula by Molmil
Crystal Structure of the First Bromodomain of Human BRD4 in Complex With Cyclic Vinylogous Amide Inhibitor MS402
Descriptor: 3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide, Bromodomain-containing protein 4
Authors:Plotnikov, A.N, Joshua, j, Zhou, M.-M.
Deposit date:2017-01-24
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:BET N-terminal bromodomain inhibition selectively blocks Th17 cell differentiation and ameliorates colitis in mice.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
4P0O
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BU of 4p0o by Molmil
Cleaved Serpin 42Da
Descriptor: Serine protease inhibitor 4, isoform B
Authors:Ellisdon, A.M, Whisstock, J.C.
Deposit date:2014-02-21
Release date:2014-05-07
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High resolution structure of cleaved Serpin 42 Da from Drosophila melanogaster.
Bmc Struct.Biol., 14, 2014
4P0F
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BU of 4p0f by Molmil
Cleaved Serpin 42Da (C 2 2 21)
Descriptor: Serine protease inhibitor 4, isoform B
Authors:Ellisdon, A.M, Whisstock, J.C.
Deposit date:2014-02-21
Release date:2014-05-07
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:High resolution structure of cleaved Serpin 42 Da from Drosophila melanogaster.
Bmc Struct.Biol., 14, 2014
4OKS
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BU of 4oks by Molmil
Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 19 [[6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid]
Descriptor: CALCIUM ION, Serine protease NS3, [6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
Authors:Padyana, A.K.
Deposit date:2014-01-22
Release date:2014-03-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
J.Med.Chem., 57, 2014
3CIB
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BU of 3cib by Molmil
Structure of BACE Bound to SCH727596
Descriptor: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Strickland, C, Cumming, J.
Deposit date:2008-03-11
Release date:2008-06-10
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
4MT4
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BU of 4mt4 by Molmil
Crystal structure of the Campylobacter jejuni CmeC outer membrane channel
Descriptor: (2S)-1-(pentanoyloxy)propan-2-yl hexanoate, (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, CmeC, ...
Authors:Su, C.-C, Yu, E.W.
Deposit date:2013-09-19
Release date:2014-09-24
Last modified:2014-10-01
Method:X-RAY DIFFRACTION (2.373 Å)
Cite:Crystal structure of the Campylobacter jejuni CmeC outer membrane channel.
Protein Sci., 23, 2014
4O3P
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BU of 4o3p by Molmil
Crystal structure of human polymerase eta inserting dctp opposite an 8-oxog containing dna template
Descriptor: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*T)-3'), DNA (5'-D(*CP*AP*TP*(8OG)P*AP*TP*GP*AP*CP*GP*CP*T)-3'), ...
Authors:Patra, A, Egli, M.
Deposit date:2013-12-18
Release date:2014-04-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Kinetics, Structure, and Mechanism of 8-Oxo-7,8-dihydro-2'-deoxyguanosine Bypass by Human DNA Polymerase eta
J.Biol.Chem., 289, 2014
6AVS
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BU of 6avs by Molmil
Complex structure of JMJD5 and Symmetric Monomethyl-Arginine (MMA)
Descriptor: (2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic acid, Lysine-specific demethylase 8, ZINC ION
Authors:Lee, S, Liu, H, Wang, Y, Dai, S, Zhang, G.
Deposit date:2017-09-04
Release date:2018-02-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Specific Recognition of Arginine Methylated Histone Tails by JMJD5 and JMJD7.
Sci Rep, 8, 2018
8UVK
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BU of 8uvk by Molmil
CosR DNA bound form II
Descriptor: DI(HYDROXYETHYL)ETHER, DNA (5'-D(*AP*AP*TP*TP*AP*AP*GP*AP*TP*AP*TP*TP*AP*TP*TP*AP*AP*CP*CP*AP*A)-3'), DNA (5'-D(*TP*TP*GP*GP*TP*TP*AP*AP*TP*AP*AP*TP*AP*TP*CP*TP*TP*AP*AP*TP*T)-3'), ...
Authors:Zhang, Z.
Deposit date:2023-11-03
Release date:2024-01-31
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Structural basis of DNA recognition of the Campylobacter jejuni CosR regulator.
Mbio, 15, 2024
8UUZ
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BU of 8uuz by Molmil
Campylobacter jejuni CosR apo form
Descriptor: DNA-binding response regulator
Authors:Zhang, Z.
Deposit date:2023-11-02
Release date:2024-01-31
Last modified:2024-04-03
Method:ELECTRON MICROSCOPY (3.77 Å)
Cite:Structural basis of DNA recognition of the Campylobacter jejuni CosR regulator.
Mbio, 15, 2024
8UVX
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BU of 8uvx by Molmil
CosR DNA bound form I
Descriptor: DNA (5'-D(*AP*TP*AP*TP*CP*TP*TP*AP*AP*TP*TP*TP*TP*GP*GP*TP*TP*AP*AP*TP*A)-3'), DNA (5'-D(*TP*AP*TP*TP*AP*AP*CP*CP*AP*AP*AP*AP*TP*TP*AP*AP*GP*AP*TP*AP*T)-3'), DNA-binding response regulator
Authors:Zhang, Z.
Deposit date:2023-11-05
Release date:2024-01-31
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis of DNA recognition of the Campylobacter jejuni CosR regulator.
Mbio, 15, 2024
4NRO
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BU of 4nro by Molmil
Crystal structure of human ALKBH5 in complex with alpha-ketoglutarate
Descriptor: 2-OXOGLUTARIC ACID, MANGANESE (II) ION, RNA demethylase ALKBH5
Authors:Feng, C, Chen, Z, Liu, Y.
Deposit date:2013-11-27
Release date:2014-03-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of the human RNA demethylase Alkbh5 reveal basis for substrate recognition
J.Biol.Chem., 289, 2014
4NRQ
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BU of 4nrq by Molmil
Crystal structure of human ALKBH5 in complex with pyridine-2,4-dicarboxylate
Descriptor: MANGANESE (II) ION, PYRIDINE-2,4-DICARBOXYLIC ACID, RNA demethylase ALKBH5
Authors:Feng, C, Chen, Z, Liu, Y.
Deposit date:2013-11-27
Release date:2014-03-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structures of the human RNA demethylase Alkbh5 reveal basis for substrate recognition
J.Biol.Chem., 289, 2014
4O3R
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BU of 4o3r by Molmil
Crystal structure of human polymerase eta extending an 8-oxog dna lesion: post insertion of 8-oxog-da pair
Descriptor: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*A)-3'), DNA (5'-D(*CP*AP*TP*GP*(8OG)P*TP*GP*AP*CP*GP*CP*T)-3'), ...
Authors:Patra, A, Egli, M.
Deposit date:2013-12-18
Release date:2014-04-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Kinetics, Structure, and Mechanism of 8-Oxo-7,8-dihydro-2'-deoxyguanosine Bypass by Human DNA Polymerase eta
J.Biol.Chem., 289, 2014
4NRP
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BU of 4nrp by Molmil
Crystal structure of human ALKBH5 in complex with N-oxalylglycine
Descriptor: MANGANESE (II) ION, N-OXALYLGLYCINE, RNA demethylase ALKBH5
Authors:Feng, C, Chen, Z, Liu, Y.
Deposit date:2013-11-27
Release date:2014-03-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structures of the human RNA demethylase Alkbh5 reveal basis for substrate recognition
J.Biol.Chem., 289, 2014
6AX3
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BU of 6ax3 by Molmil
Complex structure of JMJD5 and Symmetric Dimethyl-Arginine (SDMA)
Descriptor: 2-OXOGLUTARIC ACID, Lysine-specific demethylase 8, N3, ...
Authors:Lee, S, Liu, H, Wang, Y, Dai, S, Zhang, G.
Deposit date:2017-09-06
Release date:2018-02-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Specific Recognition of Arginine Methylated Histone Tails by JMJD5 and JMJD7.
Sci Rep, 8, 2018
4OJQ
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BU of 4ojq by Molmil
Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Fragment 1 [(5-bromo-1H-indol-3-yl)acetic acid]
Descriptor: (5-bromo-1H-indol-3-yl)acetic acid, CALCIUM ION, Serine protease NS3
Authors:Padyana, A.K.
Deposit date:2014-01-21
Release date:2014-03-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
J.Med.Chem., 57, 2014
4Q9J
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BU of 4q9j by Molmil
P-glycoprotein cocrystallised with QZ-Val
Descriptor: Multidrug resistance protein 1A, N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID
Authors:McGrath, A.P, Szewczyk, P, Chang, G.
Deposit date:2014-05-01
Release date:2015-03-04
Last modified:2024-07-10
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Snapshots of ligand entry, malleable binding and induced helical movement in P-glycoprotein.
Acta Crystallogr.,Sect.D, 71, 2015
4Q9H
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BU of 4q9h by Molmil
P-glycoprotein at 3.4 A resolution
Descriptor: Multidrug resistance protein 1A
Authors:McGrath, A.P, Szewczyk, P, Chang, G.
Deposit date:2014-05-01
Release date:2015-03-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Snapshots of ligand entry, malleable binding and induced helical movement in P-glycoprotein.
Acta Crystallogr.,Sect.D, 71, 2015
4QEC
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BU of 4qec by Molmil
ElxO with NADP Bound
Descriptor: ElxO, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION
Authors:Garg, N, Nair, S.K.
Deposit date:2014-05-15
Release date:2014-07-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Substrate Specificity of the Lanthipeptide Peptidase ElxP and the Oxidoreductase ElxO.
Acs Chem.Biol., 9, 2014
7TFR
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BU of 7tfr by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2
Descriptor: (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2022-01-07
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
7TEH
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BU of 7teh by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2
Descriptor: (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2022-01-05
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022

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