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5NPQ
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BU of 5npq by Molmil
Human N-myristoyltransferase 1 (MNT1) with Myristoyl-CoA analogue X10 bound
Descriptor: GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, MAGNESIUM ION, ...
Authors:Shen, M, Perez-Dorado, I, Fedoryshchak, R, Tate, E.W.
Deposit date:2017-04-18
Release date:2018-05-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.372 Å)
Cite:Human N-myristoyltransferase 1 (MNT1) with Myristoyl-CoA analogue X10 bound.
To be published
4ZLK
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BU of 4zlk by Molmil
Crystal structure of mouse myosin-5a in complex with calcium-bound calmodulin
Descriptor: CALCIUM ION, Calmodulin, Unconventional myosin-Va
Authors:Shen, M, Zhang, N, Zheng, S, Zhang, W.-B, Zhang, H.-M, Lu, Z, Su, Q.P, Sun, Y, Ye, K, Li, X.-D.
Deposit date:2015-05-01
Release date:2016-05-04
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.502 Å)
Cite:Structural basis for calcium regulation of myosin 5 motor function
To Be Published
6L8O
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BU of 6l8o by Molmil
Crystal structure of the K. lactis Rad5 (Hg-derivative)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA repair protein RAD5, MERCURY (II) ION
Authors:Shen, M, Xiang, S.
Deposit date:2019-11-06
Release date:2020-11-11
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structural basis for the multi-activity factor Rad5 in replication stress tolerance.
Nat Commun, 12, 2021
6L8N
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BU of 6l8n by Molmil
Crystal structure of the K. lactis Rad5
Descriptor: DNA repair protein RAD5, ZINC ION
Authors:Shen, M, Xiang, S.
Deposit date:2019-11-06
Release date:2020-11-11
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Structural basis for the multi-activity factor Rad5 in replication stress tolerance.
Nat Commun, 12, 2021
7EJP
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BU of 7ejp by Molmil
Crystal Structure of the Candida Glabrata Glycogen Debranching Enzyme (W470A) in complex with maltohexaose
Descriptor: 4-alpha-glucanotransferase, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ...
Authors:Shen, M, Xiang, S.
Deposit date:2021-04-02
Release date:2021-11-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal structures of glycogen-debranching enzyme mutants in complex with oligosaccharides.
Acta Crystallogr.,Sect.F, 77, 2021
7EJT
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BU of 7ejt by Molmil
Crystal Structure of the Candida Glabrata Glycogen Debranching Enzyme (W470A) in complex with maltoheptaose
Descriptor: 4-alpha-glucanotransferase, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ...
Authors:Shen, M, Xiang, S.
Deposit date:2021-04-02
Release date:2021-11-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal structures of glycogen-debranching enzyme mutants in complex with oligosaccharides.
Acta Crystallogr.,Sect.F, 77, 2021
7EKW
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BU of 7ekw by Molmil
Crystal Structure of the Candida Glabrata Glycogen Debranching Enzyme (D535N) in complex with maltotetrose
Descriptor: 4-alpha-glucanotransferase, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Shen, M, Xiang, S.
Deposit date:2021-04-07
Release date:2021-11-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal structures of glycogen-debranching enzyme mutants in complex with oligosaccharides.
Acta Crystallogr.,Sect.F, 77, 2021
7EIM
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BU of 7eim by Molmil
Crystal Structure of the Candida Glabrata Glycogen Debranching Enzyme (W470A) in complex with maltopentaose
Descriptor: 4-alpha-glucanotransferase, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Shen, M, Xiang, S.
Deposit date:2021-03-31
Release date:2021-11-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal structures of glycogen-debranching enzyme mutants in complex with oligosaccharides.
Acta Crystallogr.,Sect.F, 77, 2021
7EKX
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BU of 7ekx by Molmil
Crystal Structure of the Candida Glabrata Glycogen Debranching Enzyme (W470A E564Q) in complex with maltononaose
Descriptor: 4-alpha-glucanotransferase, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ...
Authors:Shen, M, Xiang, S.
Deposit date:2021-04-07
Release date:2021-11-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Crystal structures of glycogen-debranching enzyme mutants in complex with oligosaccharides.
Acta Crystallogr.,Sect.F, 77, 2021
7EKU
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BU of 7eku by Molmil
Crystal Structure of the Candida Glabrata Glycogen Debranching Enzyme (W958A)
Descriptor: 4-alpha-glucanotransferase
Authors:Shen, M, Xiang, S.
Deposit date:2021-04-06
Release date:2022-04-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal Structure of the Candida Glabrata Glycogen Debranching Enzyme (W958A)
To Be Published
4H58
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BU of 4h58 by Molmil
BRAF in complex with compound 3
Descriptor: CHLORIDE ION, N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine, Serine/threonine-protein kinase B-raf
Authors:Vasbinder, M, Aquila, B, Augustin, M, Chueng, T, Cook, D, Drew, L, Fauber, B, Glossop, S, Godin, R, Grondine, M, Hennessy, E, Johannes, J, Lee, S, Lyne, P, Moertl, M, Omer, C, Palakurthi, S, Pontz, T, Read, J, Sha, L, Shen, M, Steinbacher, S, Wang, H, Wu, A, Ye, M, Bagal, B.
Deposit date:2012-09-18
Release date:2013-02-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Discovery and Optimization of a Novel Series of Potent Mutant B-Raf(V600E) Selective Kinase Inhibitors.
J.Med.Chem., 56, 2013
3SRK
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BU of 3srk by Molmil
A new class of suicide inhibitor blocks nucleotide binding to pyruvate kinase
Descriptor: 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, POTASSIUM ION, Pyruvate kinase, ...
Authors:Morgan, H.P, Walsh, M, Blackburn, E.A, Wear, M.A, Boxer, M, Shen, M, McNae, I.W, Michels, P.A.M, Auld, D.S, Fothergill-Gilmore, L.A, Walkinshaw, M.D.
Deposit date:2011-07-07
Release date:2012-07-18
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:A new class of suicide inhibitor blocks nucleotide binding to pyruvate kinase
To be Published
4E5D
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BU of 4e5d by Molmil
2.2A resolution structure of a firefly luciferase-benzothiazole inhibitor complex
Descriptor: 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole, Luciferin 4-monooxygenase
Authors:Lovell, S, Battaile, K.P, Throne, N, Shen, M, Auld, D.S, Inglese, J.
Deposit date:2012-03-14
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.201 Å)
Cite:Firefly luciferase in chemical biology: a compendium of inhibitors, mechanistic evaluation of chemotypes, and suggested use as a reporter.
Chem.Biol., 19, 2012
3IES
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BU of 3ies by Molmil
Firefly luciferase inhibitor complex
Descriptor: 5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine, Luciferin 4-monooxygenase
Authors:Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J.
Deposit date:2009-07-23
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124.
Proc.Natl.Acad.Sci.USA, 107, 2010
3IER
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BU of 3ier by Molmil
Firefly luciferase apo structure (P41 form) with PEG 400 bound
Descriptor: Luciferin 4-monooxygenase, TETRAETHYLENE GLYCOL
Authors:Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J.
Deposit date:2009-07-23
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124.
Proc.Natl.Acad.Sci.USA, 107, 2010
3IEP
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BU of 3iep by Molmil
Firefly luciferase apo structure (P41 form)
Descriptor: Luciferin 4-monooxygenase
Authors:Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J.
Deposit date:2009-07-23
Release date:2010-02-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124.
Proc.Natl.Acad.Sci.USA, 107, 2010
6J1K
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BU of 6j1k by Molmil
Crystal structure of ribose-5-phosphate isomerase A from Ochrobactrum sp. CSL1
Descriptor: DI(HYDROXYETHYL)ETHER, Ribose-5-phosphate isomerase A
Authors:Xu, X.Q, Mo, X.B, Ju, X, Shen, M, Li, L.Z, Yuan, A.Y.
Deposit date:2018-12-28
Release date:2019-04-17
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.824 Å)
Cite:Crystal structure of ribose-5-phosphate isomerase A from Ochrobactrum sp. CSL1
To be published
4JBG
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BU of 4jbg by Molmil
1.75A resolution structure of a thermostable alcohol dehydrogenase from Pyrobaculum aerophilum
Descriptor: Alcohol dehydrogenase (Zinc), CHLORIDE ION, PHOSPHATE ION, ...
Authors:Lovell, S, Battaile, K.P, Vitale, A, Throne, N, Hu, X, Shen, M, D'Auria, S, Auld, D.S.
Deposit date:2013-02-19
Release date:2013-06-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.
Plos One, 8, 2013
3RIX
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BU of 3rix by Molmil
1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex
Descriptor: (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one, Luciferin 4-monooxygenase
Authors:Lovell, S, Battaile, K.P, Lopez, P.C, Auld, D.S, Schultz, P.J, MacArthur, R, Shen, M, Tamayo, G, Inglese, J, Sherman, D.H.
Deposit date:2011-04-14
Release date:2011-12-07
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Titration-based screening for evaluation of natural product extracts: identification of an aspulvinone family of luciferase inhibitors.
Chem.Biol., 18, 2011
4JBH
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BU of 4jbh by Molmil
2.2A resolution structure of cobalt and zinc bound thermostable alcohol dehydrogenase from Pyrobaculum aerophilum
Descriptor: Alcohol dehydrogenase (Zinc), CHLORIDE ION, COBALT (II) ION, ...
Authors:Lovell, S, Battaile, K.P, Vitale, A, Throne, N, Hu, X, Shen, M, D'Auria, S, Auld, D.S.
Deposit date:2013-02-19
Release date:2013-06-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.
Plos One, 8, 2013
4JBI
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BU of 4jbi by Molmil
2.35A resolution structure of NADPH bound thermostable alcohol dehydrogenase from Pyrobaculum aerophilum
Descriptor: Alcohol dehydrogenase (Zinc), NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ZINC ION
Authors:Lovell, S, Battaile, K.P, Vitale, A, Throne, N, Hu, X, Shen, M, D'Auria, S, Auld, D.S.
Deposit date:2013-02-19
Release date:2013-06-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.
Plos One, 8, 2013
7KNX
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BU of 7knx by Molmil
Crystal structure of SND1 in complex with C-26-A6
Descriptor: 5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide, GLYCEROL, Staphylococcal nuclease domain-containing protein 1, ...
Authors:Kang, Y.
Deposit date:2020-11-06
Release date:2021-12-08
Last modified:2022-02-16
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Small-molecule inhibitors that disrupt the MTDH-SND1 complex suppress breast cancer progression and metastasis.
Nat Cancer, 3, 2022
7KNW
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BU of 7knw by Molmil
Crystal structure of SND1 in complex with C-26-A2
Descriptor: 5-chloro-2-methoxy-N-([1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide, GLYCEROL, Staphylococcal nuclease domain-containing protein 1
Authors:Kang, Y.
Deposit date:2020-11-06
Release date:2021-12-08
Last modified:2022-02-16
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Small-molecule inhibitors that disrupt the MTDH-SND1 complex suppress breast cancer progression and metastasis.
Nat Cancer, 3, 2022
4RBW
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BU of 4rbw by Molmil
Crystal structure of human alpha-defensin 5, HD5 (Thr7Arg Glu21Arg mutant)
Descriptor: CHLORIDE ION, Defensin-5, SULFATE ION
Authors:Pazgier, M, Gohain, N, Tolbert, W.D.
Deposit date:2014-09-13
Release date:2015-07-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Design of a potent antibiotic peptide based on the active region of human defensin 5.
J.Med.Chem., 58, 2015
4RBX
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BU of 4rbx by Molmil
Crystal structure of human alpha-defensin 5, HD5 (Glu21Arg mutant)
Descriptor: Defensin-5, SULFATE ION
Authors:Pazgier, M, Gohain, N, Tolbert, W.D.
Deposit date:2014-09-13
Release date:2015-07-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Design of a potent antibiotic peptide based on the active region of human defensin 5.
J.Med.Chem., 58, 2015

 

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