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6DCG
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BU of 6dcg by Molmil
Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology
Descriptor: (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A.
Deposit date:2018-05-06
Release date:2018-08-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
1ATL
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BU of 1atl by Molmil
Structural interaction of natural and synthetic inhibitors with the VENOM METALLOPROTEINASE, ATROLYSIN C (FORM-D)
Descriptor: CALCIUM ION, O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine, Snake venom metalloproteinase atrolysin-D, ...
Authors:Zhang, D, Botos, I, Gomis-Rueth, F.-X, Doll, R, Blood, C, Njoroge, F.G, Fox, J.W, Bode, W, Meyer, E.F.
Deposit date:1995-05-26
Release date:1995-10-15
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural interaction of natural and synthetic inhibitors with the venom metalloproteinase, atrolysin C (form d).
Proc.Natl.Acad.Sci.USA, 91, 1994
1HTD
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BU of 1htd by Molmil
STRUCTURAL INTERACTION OF NATURAL AND SYNTHETIC INHIBITORS WITH THE VENOM METALLOPROTEINASE, ATROLYSIN C (HT-D)
Descriptor: ATROLYSIN C, CALCIUM ION, ZINC ION
Authors:Zhang, D, Botos, I, Gomis-Rueth, F.-X, Doll, R, Blood, C, Njoroge, F.G, Fox, J.W, Bode, W, Meyer, E.F.
Deposit date:1994-01-20
Release date:1995-09-15
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural interaction of natural and synthetic inhibitors with the venom metalloproteinase, atrolysin C (form d).
Proc.Natl.Acad.Sci.USA, 91, 1994
9MU8
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BU of 9mu8 by Molmil
Structure of a native Drosophila melanogaster Pol II Elongation Complex without Rpb4/Rpb7 stalk
Descriptor: DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11, DNA-directed RNA polymerase II subunit RPB12, ...
Authors:Venette-Smith, N.L, Vishwakarma, R.K, Dollinger, R, Schultz, J, Venkatakrishnan, V, Babitzke, P, Anand, G, Gilmour, D.S, Armache, J.-P, Murakami, K.
Deposit date:2025-01-13
Release date:2025-05-14
Method:ELECTRON MICROSCOPY (3.37 Å)
Cite:Structural Characterization of Native RNA Polymerase II Transcription Complexes in Drosophila melanogaster
To Be Published
9MU4
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BU of 9mu4 by Molmil
Structure of a native Drosophila melanogaster octameric nucleosome
Descriptor: DNA (164-MER), Histone H2A, Histone H2B, ...
Authors:Venette-Smith, N.L, Vishwakarma, R.K, Dollinger, R, Schultz, J, Venkatakrishnan, V, Babitzke, P, Anand, G, Gilmour, D.S, Armache, J.-P, Murakami, K.
Deposit date:2025-01-13
Release date:2025-02-19
Method:ELECTRON MICROSCOPY (3.29 Å)
Cite:Structural Characterization of Native RNA Polymerase II Transcription Complexes in Drosophila melanogaster
To Be Published
9MU9
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BU of 9mu9 by Molmil
Structure of a native Drosophila melanogaster Nucleosome Elongation Complex (Pol II EC-nucleosome). Composite map
Descriptor: DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11, DNA-directed RNA polymerase II subunit RPB12, ...
Authors:Venette-Smith, N.L, Vishwakarma, R.K, Dollinger, R, Schultz, J, Venkatakrishnan, V, Babitzke, P, Anand, G, Gilmour, D.S, Armache, J.-P, Murakami, K.
Deposit date:2025-01-13
Release date:2025-02-19
Method:ELECTRON MICROSCOPY (7.8 Å)
Cite:Structural Characterization of Native RNA Polymerase II Transcription Complexes in Drosophila melanogaster
To Be Published
9MU6
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BU of 9mu6 by Molmil
Structure of native Drosophila melanogaster DLST
Descriptor: Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial
Authors:Venette-Smith, N.L, Vishwakarma, R.K, Dollinger, R, Schultz, J, Venkatakrishnan, V, Babitzke, P, Anand, G, Gilmour, D.S, Armache, J.-P, Murakami, K.
Deposit date:2025-01-13
Release date:2025-02-19
Method:ELECTRON MICROSCOPY (3.66 Å)
Cite:Structural Characterization of Native RNA Polymerase II Transcription Complexes in Drosophila melanogaster
To Be Published
9MU5
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BU of 9mu5 by Molmil
Structure of a native Drosophila melanogaster hexameric nucleosome
Descriptor: DNA (133-MER), Histone H2A, Histone H2B, ...
Authors:Venette-Smith, N.L, Vishwakarma, R.K, Dollinger, R, Schultz, J, Venkatakrishnan, V, Babitzke, P, Anand, G, Gilmour, D.S, Armache, J.-P, Murakami, K.
Deposit date:2025-01-13
Release date:2025-02-19
Method:ELECTRON MICROSCOPY (6.3 Å)
Cite:Structural Characterization of Native RNA Polymerase II Transcription Complexes in Drosophila melanogaster
To Be Published
6CPW
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BU of 6cpw by Molmil
Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology
Descriptor: (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Hruza, A, Hruza, A.
Deposit date:2018-03-14
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
1DTH
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BU of 1dth by Molmil
METALLOPROTEASE
Descriptor: 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, ATROLYSIN C, CALCIUM ION, ...
Authors:Botos, I, Scapozza, L, Zhang, D, Liotta, L.A, Meyer, E.F.
Deposit date:1996-02-12
Release date:1997-02-12
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Batimastat, a potent matrix mealloproteinase inhibitor, exhibits an unexpected mode of binding.
Proc.Natl.Acad.Sci.USA, 93, 1996
5CTU
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BU of 5ctu by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one, CHLORIDE ION, ...
Authors:Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D.
Deposit date:2015-07-24
Release date:2016-02-03
Last modified:2024-12-25
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CTY
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BU of 5cty by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ...
Authors:Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D.
Deposit date:2015-07-24
Release date:2016-02-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CPH
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BU of 5cph by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Descriptor: (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA gyrase subunit B, ...
Authors:Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D.
Deposit date:2015-07-21
Release date:2016-02-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CTW
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BU of 5ctw by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(butanoylamino)thiophene-3-carboxamide, CHLORIDE ION, ...
Authors:Andersen, O.A, Barker, J, Hadfield, A.T, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D.
Deposit date:2015-07-24
Release date:2016-02-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
5CTX
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BU of 5ctx by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, DNA gyrase subunit B, ...
Authors:Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D.
Deposit date:2015-07-24
Release date:2016-02-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016

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