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6XA2
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BU of 6xa2 by Molmil
Structure of the tirandamycin C-bound P450 monooxygenase TamI
Descriptor: (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione, PROTOPORPHYRIN IX CONTAINING FE, TamI
Authors:Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H.
Deposit date:2020-06-03
Release date:2021-06-09
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway.
Acs Catalysis, 10, 2020
6XA3
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BU of 6xa3 by Molmil
Structure of the ligand free P450 monooxygenase TamI
Descriptor: PROTOPORPHYRIN IX CONTAINING FE, TamI
Authors:Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H.
Deposit date:2020-06-03
Release date:2021-06-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway.
Acs Catalysis, 10, 2020
5KCI
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BU of 5kci by Molmil
Crystal Structure of HTC1
Descriptor: GLYCEROL, SULFATE ION, Uncharacterized protein YPL067C, ...
Authors:Martin, R.M, Horowitz, S, Koepnick, B, Cooper, S, Flatten, J, Rogawski, D.S, Koropatkin, N.M, Beinlich, F.R.M, Players, F, Students, U.M, Popovic, Z, Baker, D, Khatib, F, Bardwell, J.C.A.
Deposit date:2016-06-06
Release date:2016-09-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.833 Å)
Cite:Determining crystal structures through crowdsourcing and coursework.
Nat Commun, 7, 2016
4UFQ
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BU of 4ufq by Molmil
Structure of a novel Hyaluronidase (Hyal_Sk) from Streptomyces koganeiensis.
Descriptor: CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Gavira, J.A, Messina, L, Pernagallo, S, Unciti-Broceta, J.D, Conejero-Muriel, M, Diaz-Mochon, J.J, Vaccaro, S, Caruso, S, Musumeci, L, Bisicchia, S, Di Pasquale, R.
Deposit date:2015-03-18
Release date:2016-04-13
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Identification and Characterization of a Bacterial Hyaluronidase and its Production in Recombinant Form.
FEBS Lett., 590, 2016
8A7P
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BU of 8a7p by Molmil
beta-2-microglobulin DeltaN6 amyloid fibril form 2PFb
Descriptor: Beta-2-microglobulin form pI 5.3
Authors:Wilkinson, M, Gallardo, R, Radford, S.E, Ranson, N.A.
Deposit date:2022-06-21
Release date:2023-03-22
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Disease-relevant beta 2 -microglobulin variants share a common amyloid fold.
Nat Commun, 14, 2023
8A7Q
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BU of 8a7q by Molmil
beta-2-microglobulin V27M amyloid fibril form 4PF
Descriptor: Beta-2-microglobulin
Authors:Wilkinson, M, Gallardo, R, Radford, S.E, Ranson, N.A.
Deposit date:2022-06-21
Release date:2023-03-22
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Disease-relevant beta 2 -microglobulin variants share a common amyloid fold.
Nat Commun, 14, 2023
8A7O
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BU of 8a7o by Molmil
beta-2-microglobulin DeltaN6 amyloid fibril form 2PFa
Descriptor: Beta-2-microglobulin form pI 5.3
Authors:Wilkinson, M, Gallardo, R, Radford, S.E, Ranson, N.A.
Deposit date:2022-06-21
Release date:2023-03-22
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Disease-relevant beta 2 -microglobulin variants share a common amyloid fold.
Nat Commun, 14, 2023
8A7T
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BU of 8a7t by Molmil
beta-2-microglobulin D76N amyloid fibril form 2PFa
Descriptor: Beta-2-microglobulin
Authors:Wilkinson, M, Gallardo, R, Radford, S.E, Ranson, N.A.
Deposit date:2022-06-21
Release date:2023-03-22
Last modified:2023-12-13
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Disease-relevant beta 2 -microglobulin variants share a common amyloid fold.
Nat Commun, 14, 2023
7NMO
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BU of 7nmo by Molmil
Crystal structure of beta-2-microglobulin D76A mutant
Descriptor: Beta-2-microglobulin
Authors:Guthertz, N.
Deposit date:2021-02-23
Release date:2022-08-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:The effect of mutation on an aggregation-prone protein: An in vivo, in vitro, and in silico analysis.
Proc.Natl.Acad.Sci.USA, 119, 2022
7NMR
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BU of 7nmr by Molmil
Crystal structure of beta-2-microglobulin D76S mutant
Descriptor: Beta-2-microglobulin, GLYCEROL
Authors:Guthertz, N.
Deposit date:2021-02-23
Release date:2022-08-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:The effect of mutation on an aggregation-prone protein: An in vivo, in vitro, and in silico analysis.
Proc.Natl.Acad.Sci.USA, 119, 2022
7NMT
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BU of 7nmt by Molmil
Crystal structure of beta-2-microglobulin D76G mutant
Descriptor: Beta-2-microglobulin
Authors:Guthertz, N.
Deposit date:2021-02-23
Release date:2022-08-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:The effect of mutation on an aggregation-prone protein: An in vivo, in vitro, and in silico analysis.
Proc.Natl.Acad.Sci.USA, 119, 2022
7NMC
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BU of 7nmc by Molmil
Crystal structure of beta-2-microglobulin D76E mutant
Descriptor: Beta-2-microglobulin, GLYCEROL, TRIETHYLENE GLYCOL
Authors:Guthertz, N.
Deposit date:2021-02-23
Release date:2022-08-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:The effect of mutation on an aggregation-prone protein: An in vivo, in vitro, and in silico analysis.
Proc.Natl.Acad.Sci.USA, 119, 2022
7NMV
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BU of 7nmv by Molmil
Crystal structure of beta-2-microglobulin D76Q mutant
Descriptor: Beta-2-microglobulin
Authors:Guthertz, N.
Deposit date:2021-02-23
Release date:2022-08-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:The effect of mutation on an aggregation-prone protein: An in vivo, in vitro, and in silico analysis.
Proc.Natl.Acad.Sci.USA, 119, 2022
7NMY
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BU of 7nmy by Molmil
Crystal structure of beta-2-microglobulin D76Y mutant
Descriptor: Beta-2-microglobulin
Authors:Guthertz, N.
Deposit date:2021-02-23
Release date:2022-08-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:The effect of mutation on an aggregation-prone protein: An in vivo, in vitro, and in silico analysis.
Proc.Natl.Acad.Sci.USA, 119, 2022
7NN5
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BU of 7nn5 by Molmil
Crystal structure of beta-2-microglobulin D76K mutant
Descriptor: Beta-2-microglobulin
Authors:Guthertz, N.
Deposit date:2021-02-24
Release date:2022-08-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.242 Å)
Cite:The effect of mutation on an aggregation-prone protein: An in vivo, in vitro, and in silico analysis.
Proc.Natl.Acad.Sci.USA, 119, 2022
7OY5
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BU of 7oy5 by Molmil
Crystal structure of GSK3Beta in complex with ARN25068
Descriptor: CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
Authors:Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Giabbai, B, Storici, P, Ortega, J, Girotto, S, Cavalli, A.
Deposit date:2021-06-23
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders.
Eur.J.Med.Chem., 229, 2022
7OY6
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BU of 7oy6 by Molmil
Crystal structure of human DYRK1A in complex with ARN25068
Descriptor: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
Authors:Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Ortega, J, Girotto, S, Cavalli, A.
Deposit date:2021-06-23
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders.
Eur.J.Med.Chem., 229, 2022
6HK4
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BU of 6hk4 by Molmil
Crystal structure of GSK-3B in complex with pyrazine inhibitor C22
Descriptor: 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLY-SER-HIS-GLY-HIS-HIS-HIS-HIS-HIS, ...
Authors:Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A.
Deposit date:2018-09-05
Release date:2019-07-17
Last modified:2019-08-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
6HK3
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BU of 6hk3 by Molmil
Crystal structure of GSK-3B in complex with pyrazine inhibitor C44
Descriptor: 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A.
Deposit date:2018-09-05
Release date:2019-07-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
6HK7
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BU of 6hk7 by Molmil
Crystal structure of GSK-3B in complex with pyrazine inhibitor C50
Descriptor: 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A.
Deposit date:2018-09-05
Release date:2019-07-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
7Z2P
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BU of 7z2p by Molmil
Tubulin-nocodazole complex
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ...
Authors:Prota, A.E, Muehlethaler, T, Cavalli, A, Steinmetz, M.O.
Deposit date:2022-02-28
Release date:2022-08-31
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents.
Eur.J.Med.Chem., 241, 2022
7Z2N
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BU of 7z2n by Molmil
Tubulin-18-complex
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Muehlethaler, T, Prota, A.E, Cavalli, A, Steinmetz, M.O.
Deposit date:2022-02-28
Release date:2022-08-31
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents.
Eur.J.Med.Chem., 241, 2022

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