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6I8T
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BU of 6i8t by Molmil
THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH AN ISOINDOLINONE INHIBITOR
Descriptor: (1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide, Poly [ADP-ribose] polymerase 1
Authors:Casale, E, Papeo, G, Montagnoli, A.
Deposit date:2018-11-21
Release date:2019-05-01
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Stereospecific PARP-1 Inhibitor Isoindolinone NMS-P515.
Acs Med.Chem.Lett., 10, 2019
5N4R
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BU of 5n4r by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2-(azepan-1-yl)-1-(1H-indol-3-yl)propan-1-one
Descriptor: 2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one, GLYCEROL, Pimtide, ...
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-11
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:A crystallographic fragment study with human Pim-1 kinase
to be published
6I8M
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BU of 6i8m by Molmil
THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH ISOINDOLINONE INHIBITOR
Descriptor: (1~{S})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide, Poly [ADP-ribose] polymerase 1
Authors:Casale, E, Papeo, G, Montagnoli, A.
Deposit date:2018-11-20
Release date:2019-05-01
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Stereospecific PARP-1 Inhibitor Isoindolinone NMS-P515.
Acs Med.Chem.Lett., 10, 2019
5UFN
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BU of 5ufn by Molmil
Crystal structure of Burkholderia thailandensis 1,6-didemethyltoxoflavin-N1-methyltransferase with bound S-adenosylhomocysteine
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Methyltransferase domain protein, S-ADENOSYL-L-HOMOCYSTEINE, ...
Authors:Fenwick, M.K, Ealick, S.E, Almabruk, K.H, Begley, T.P, Philmus, B.
Deposit date:2017-01-05
Release date:2017-12-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Biochemical Characterization and Structural Basis of Reactivity and Regioselectivity Differences between Burkholderia thailandensis and Burkholderia glumae 1,6-Didesmethyltoxoflavin N-Methyltransferase.
Biochemistry, 56, 2017
6BLQ
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BU of 6blq by Molmil
Crystal Structure of IAg7 in complex with insulin mimotope p8E9E
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wang, Y, Dai, S.
Deposit date:2017-11-11
Release date:2017-12-20
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:C-terminal modification of the insulin B:11-23 peptide creates superagonists in mouse and human type 1 diabetes.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
7CGR
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BU of 7cgr by Molmil
Crystal structure of Azospirillum brasilense L-arabinose 1-dehydrogenase E147A mutant (NADP and glycerol bound form)
Descriptor: GLYCEROL, L-arabinose 1-dehydrogenase (NAD(P)(+)), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Yoshiwara, K, Watanabe, Y, Watanabe, S.
Deposit date:2020-07-02
Release date:2020-07-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.093 Å)
Cite:Crystal structure of bacterial L-arabinose 1-dehydrogenase in complex with L-arabinose and NADP+
Biochem.Biophys.Res.Commun., 530, 2020
1HFC
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BU of 1hfc by Molmil
1.56 ANGSTROM STRUCTURE OF MATURE TRUNCATED HUMAN FIBROBLAST COLLAGENASE
Descriptor: CALCIUM ION, FIBROBLAST COLLAGENASE, METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID, ...
Authors:Spurlino, J.C, Smith, D.L.
Deposit date:1994-09-13
Release date:1995-01-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:1.56 A structure of mature truncated human fibroblast collagenase.
Proteins, 19, 1994
6F9U
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BU of 6f9u by Molmil
Crystal structure of human testis Angiotensin-1 converting enzyme in complex with Sampatrilat-Asp.
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ...
Authors:Cozier, G.E, Acharya, K.R.
Deposit date:2017-12-15
Release date:2018-03-07
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of sampatrilat and sampatrilat-Asp in complex with human ACE - a molecular basis for domain selectivity.
FEBS J., 285, 2018
6BLX
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BU of 6blx by Molmil
Crystal structure of IAg7 in complex with insulin mimotope p8G9E
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wang, Y, Dai, S.
Deposit date:2017-11-11
Release date:2017-12-20
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.323 Å)
Cite:C-terminal modification of the insulin B:11-23 peptide creates superagonists in mouse and human type 1 diabetes.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5EHL
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BU of 5ehl by Molmil
Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
Descriptor: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Dual specificity protein kinase TTK
Authors:Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S.
Deposit date:2015-10-28
Release date:2016-11-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
To Be Published
3K9Q
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BU of 3k9q by Molmil
Crystal structure of C151G mutant of Glyceraldehyde 3-phosphate dehydrogenase 1 from Methicillin resistant Staphylococcus aureus (MRSA252) at 2.5 angstrom resolution
Descriptor: CHLORIDE ION, GLYCEROL, Glyceraldehyde-3-phosphate dehydrogenase 1, ...
Authors:Mukherjee, S, Dutta, D, Saha, B, Das, A.K.
Deposit date:2009-10-16
Release date:2010-08-18
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of glyceraldehyde-3-phosphate dehydrogenase 1 from methicillin-resistant Staphylococcus aureus MRSA252 provides novel insights into substrate binding and catalytic mechanism.
J.Mol.Biol., 401, 2010
4NDN
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BU of 4ndn by Molmil
Structural insights of MAT enzymes: MATa2b complexed with SAM and PPNP
Descriptor: (DIPHOSPHONO)AMINOPHOSPHONIC ACID, 1,2-ETHANEDIOL, MAGNESIUM ION, ...
Authors:Murray, B, Antonyuk, S.V, Marina, A, Lu, S.C, Mato, J.M, Hasnain, S.S, Rojas, A.L.
Deposit date:2013-10-27
Release date:2014-07-16
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Structure and function study of the complex that synthesizes S-adenosylmethionine.
IUCrJ, 1, 2014
8TJC
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BU of 8tjc by Molmil
Structure of human beta 1,3-N-acetylglucosaminyltransferase 2 with compound 8a
Descriptor: (6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Sudom, A, Min, X.
Deposit date:2023-07-20
Release date:2023-12-06
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Imidazolone as an Amide Bioisostere in the Development of beta-1,3- N -Acetylglucosaminyltransferase 2 (B3GNT2) Inhibitors.
J.Med.Chem., 66, 2023
5Z90
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BU of 5z90 by Molmil
BRD4 Bromodomain 1 with an inhibitor
Descriptor: 1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one, Bromodomain-containing protein 4
Authors:Xiao, S, Chen, S, Chen, H.
Deposit date:2018-02-01
Release date:2019-02-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:BRD4 Bromodomain 1 with an inhibitor
To Be Published
7Y5K
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BU of 7y5k by Molmil
Crystal structure of human CAF-1 core complex in spacegroup C2221
Descriptor: Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, GLYCEROL, ...
Authors:Liu, C.P, Wang, M.Z, Xu, R.M.
Deposit date:2022-06-17
Release date:2023-08-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.48 Å)
Cite:Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
5Z8G
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BU of 5z8g by Molmil
BRD4 Bromodomain 1 with an inhibitor
Descriptor: 1-ethyl-6-[(3R)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE
Authors:Xiao, S, Chen, S, Chen, H.
Deposit date:2018-01-31
Release date:2019-02-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.701 Å)
Cite:BRD4 Bromodomain 1 with an inhibitor
To Be Published
8TGO
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BU of 8tgo by Molmil
Crystal structure of the BG505 triple tandem trimer gp140 HIV-1 Env in complex with PGT124 and 35O22
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 35O22 scFv, ...
Authors:Xian, Y, Yuan, M, Wilson, I.A.
Deposit date:2023-07-12
Release date:2024-04-17
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (5.75 Å)
Cite:Triple tandem trimer immunogens for HIV-1 and influenza nucleic acid-based vaccines.
Npj Vaccines, 9, 2024
5Z2C
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BU of 5z2c by Molmil
Crystal structure of ALPK-1 N-terminal domain in complex with ADP-heptose
Descriptor: Alpha-protein kinase 1, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
Authors:Ding, J, She, Y, Shao, F.
Deposit date:2018-01-02
Release date:2018-08-22
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.594 Å)
Cite:Alpha-kinase 1 is a cytosolic innate immune receptor for bacterial ADP-heptose.
Nature, 561, 2018
3KLB
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BU of 3klb by Molmil
Crystal structure of Putative Flavoprotein in Complex with FMN (YP_213683.1) from Bacteroides fragilis NCTC 9343 at 1.75 A resolution
Descriptor: 1,2-ETHANEDIOL, FLAVIN MONONUCLEOTIDE, GLYCEROL, ...
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2009-11-07
Release date:2010-01-26
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structure of Putative Flavoprotein in Complex with FMN (YP_213683.1) from Bacteroides fragilis NCTC 9343 at 1.75 A resolution
To be published
3JTW
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BU of 3jtw by Molmil
Crystal structure of Putative dihydrofolate reductase (YP_805003.1) from PEDIOCOCCUS PENTOSACEUS ATCC 25745 at 1.90 A resolution
Descriptor: 1,2-ETHANEDIOL, Dihydrofolate reductase, SULFATE ION, ...
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2009-09-14
Release date:2009-10-06
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of Putative dihydrofolate reductase (YP_805003.1) from PEDIOCOCCUS PENTOSACEUS ATCC 25745 at 1.90 A resolution
To be published
5ZIL
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BU of 5zil by Molmil
Crystal structure of bacteriorhodopsin at 1.29 A resolution
Descriptor: 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, RETINAL
Authors:Hasegawa, N, Jonotsuka, H, Miki, K, Takeda, K.
Deposit date:2018-03-16
Release date:2018-10-10
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:X-ray structure analysis of bacteriorhodopsin at 1.3 angstrom resolution.
Sci Rep, 8, 2018
3JS8
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BU of 3js8 by Molmil
Solvent-stable cholesterol oxidase
Descriptor: Cholesterol oxidase, FLAVIN-ADENINE DINUCLEOTIDE, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose
Authors:Sagermann, M, Ohtaki, A, Newton, K, Doukyu, N.
Deposit date:2009-09-09
Release date:2010-02-09
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Structural characterization of the organic solvent-stable cholesterol oxidase from Chromobacterium sp. DS-1.
J.Struct.Biol., 170, 2010
3KRB
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BU of 3krb by Molmil
Structure of Aldose Reductase from Giardia Lamblia at 1.75A Resolution
Descriptor: 1,2-ETHANEDIOL, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2009-11-18
Release date:2009-12-01
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure of aldose reductase from Giardia lamblia.
Acta Crystallogr.,Sect.F, 67, 2011
7FIP
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BU of 7fip by Molmil
The native structure of beta-1,2-mannobiose phosphorylase from Thermoanaerobacter sp.
Descriptor: Beta-1,2-mannobiose phosphorylase, ZINC ION
Authors:Dai, L, Chang, Z, Yang, J, Liu, W, Yang, Y, Chen, C.-C, Zhang, L, Huang, J, Sun, Y, Guo, R.-T.
Deposit date:2021-08-01
Release date:2022-01-05
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Structural investigation of a thermostable 1,2-beta-mannobiose phosphorylase from Thermoanaerobacter sp. X-514.
Biochem.Biophys.Res.Commun., 579, 2021
5Z8R
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BU of 5z8r by Molmil
BRD4 Bromodomain 1 with an inhibitor
Descriptor: 1-ethyl-6-[(3S)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one, Bromodomain-containing protein 4
Authors:Xiao, S, Chen, S, Chen, H.
Deposit date:2018-02-01
Release date:2019-02-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:BRD4 Bromodomain 1 with an inhibitor
To Be Published

242842

数据于2025-10-08公开中

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