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5VO1
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BU of 5vo1 by Molmil
DLK in complex with compound 10 (5-(1-isopropyl-5-(3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl)-1H-pyrazol-3-yl)-3-(trifluoromethyl)pyridin-2-amine)
Descriptor: 5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12
Authors:HARRIS, S.F, YIN, J.
Deposit date:2017-05-01
Release date:2017-10-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Selective Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12) with Activity in a Model of Alzheimer's Disease.
J. Med. Chem., 60, 2017
4KGL
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BU of 4kgl by Molmil
Crystal structure of human alpha-L-iduronidase complex with [2R,3R,4R,5S]-2-carboxy-3,4,5-trihydroxy-piperidine
Descriptor: (2R,3R,4R,5S)-3,4,5-trihydroxypiperidine-2-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Bie, H, Yin, J, He, X, Kermode, A.R, Goddard-Borger, E.D, Withers, S.G, James, M.N.G.
Deposit date:2013-04-29
Release date:2013-09-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:Insights into mucopolysaccharidosis I from the structure and action of alpha-L-iduronidase.
Nat.Chem.Biol., 9, 2013
4KGJ
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BU of 4kgj by Molmil
Crystal structure of human alpha-L-iduronidase complex with 5-fluoro-alpha-L-idopyranosyluronic acid fluoride
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-fluoro-alpha-L-idopyranosyluronic acid fluoride, ...
Authors:Bie, H, Yin, J, He, X, Kermode, A.R, Goddard-Borger, E.D, Withers, S.G, James, M.N.G.
Deposit date:2013-04-29
Release date:2013-09-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Insights into mucopolysaccharidosis I from the structure and action of alpha-L-iduronidase.
Nat.Chem.Biol., 9, 2013
4KH2
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BU of 4kh2 by Molmil
Crystal structure of human alpha-L-iduronidase complex with 2-deoxy-2-fluoro-alpha-L-idopyranosyluronic acid fluoride
Descriptor: 2,6-anhydro-5-deoxy-5-fluoro-L-idonic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Bie, H, Yin, J, He, X, Kermode, A.R, Goddard-Borger, E.D, Withers, S.G, James, M.N.G.
Deposit date:2013-04-29
Release date:2013-09-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Insights into mucopolysaccharidosis I from the structure and action of alpha-L-iduronidase.
Nat.Chem.Biol., 9, 2013
4OBS
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BU of 4obs by Molmil
Crystal structure of human alpha-L-iduronidase in the P212121 form
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-L-iduronidase, CHLORIDE ION, ...
Authors:Bie, H, Yin, J, He, X, Kermode, A.R, James, M.N.G.
Deposit date:2014-01-07
Release date:2015-01-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Crystal structure of human alpha-L-iduronidase in the P212121 form
To be Published
4MJ2
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BU of 4mj2 by Molmil
Crystal structure of apo-iduronidase in the R3 form
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-L-iduronidase, ...
Authors:Bie, H, Yin, J, He, X, Kermode, A.R, Goddard-Borger, E.D, Withers, S.G, James, M.N.G.
Deposit date:2013-09-03
Release date:2013-09-18
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Insights into mucopolysaccharidosis I from the structure and action of alpha-L-iduronidase.
Nat.Chem.Biol., 9, 2013
4Q0G
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BU of 4q0g by Molmil
Crystal structure of beta subunit of acyl-CoA carboxylase AccD1 from Mycobacterium tuberculosis
Descriptor: GLYCEROL, Probable acetyl-/propionyl-CoA carboxylase (Beta subunit) AccD1
Authors:Bie, H.Y, Yin, J, James, M.N.G, TB Structural Genomics Consortium (TBSGC)
Deposit date:2014-04-02
Release date:2016-04-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Crystal structure of Beta subunit of acyl-CoA carboxylase AccD1 from Mycobacterium tuberculosis
To be Published
4MJ4
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BU of 4mj4 by Molmil
Human iduronidase apo structure P21 form
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-L-iduronidase, CHLORIDE ION, ...
Authors:Bie, H, Yin, J, He, X, Kermode, A.R, Goddard-Borger, E.D, Withers, S.G, James, M.N.G.
Deposit date:2013-09-03
Release date:2013-09-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.172 Å)
Cite:Insights into mucopolysaccharidosis I from the structure and action of alpha-L-iduronidase.
Nat.Chem.Biol., 9, 2013
4OBR
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BU of 4obr by Molmil
Crystal structure of human alpha-L-iduronidase complex with alpha-L-iduronic acid
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-L-iduronidase, ...
Authors:Bie, H.Y, Yin, J, He, X, Kermode, A.R, James, M.N.G.
Deposit date:2014-01-07
Release date:2015-01-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Crystal structure of human alpha-L-iduronidase complex with alpha-L-iduronic acid
To be Published
5U09
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BU of 5u09 by Molmil
High-resolution crystal structure of the human CB1 cannabinoid receptor
Descriptor: Cannabinoid receptor 1,GlgA glycogen synthase, DI(HYDROXYETHYL)ETHER, N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide, ...
Authors:Shao, Z.H, Yin, J, Rosenbaum, D.
Deposit date:2016-11-23
Release date:2016-12-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:High-resolution crystal structure of the human CB1 cannabinoid receptor.
Nature, 2016
4CSK
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BU of 4csk by Molmil
human Aquaporin
Descriptor: AQUAPORIN-1
Authors:Ruiz-Carrillo, D, To-Yiu-Ying, J, Darwis, D, Soon, C.H, Cornvik, T, Torres, J, Lescar, J.
Deposit date:2014-03-08
Release date:2014-12-24
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.28 Å)
Cite:Crystallization and Preliminary Crystallographic Analysis of Human Aquaporin 1 at a Resolution of 3.28 A.
Acta Crystallogr.,Sect.F, 70, 2014
6OBI
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BU of 6obi by Molmil
Remarkable rigidity of the single alpha-helical domain of myosin-VI revealed by NMR spectroscopy
Descriptor: Myosin-VI
Authors:Barnes, A, Shen, Y, Ying, J, Takagi, Y, Torchia, D.A, Sellers, J, Bax, A.
Deposit date:2019-03-20
Release date:2019-06-12
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Remarkable Rigidity of the Single alpha-Helical Domain of Myosin-VI As Revealed by NMR Spectroscopy.
J.Am.Chem.Soc., 141, 2019
2K4C
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BU of 2k4c by Molmil
tRNAPhe-based homology model for tRNAVal refined against base N-H RDCs in two media and SAXS data
Descriptor: 76-MER
Authors:Grishaev, A, Ying, J, Canny, M.D, Pardi, A, Bax, A.
Deposit date:2008-06-04
Release date:2008-12-09
Last modified:2024-05-01
Method:SOLUTION NMR, SOLUTION SCATTERING
Cite:Solution structure of tRNAVal from refinement of homology model against residual dipolar coupling and SAXS data.
J.Biomol.Nmr, 42, 2008
2MK3
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BU of 2mk3 by Molmil
Solution NMR structure of gp41 ectodomain monomer on a DPC micelle
Descriptor: Transmembrane glycoprotein, chimeric construct
Authors:Roche, J, Louis, J.M, Grishaev, A, Ying, J, Bax, A.
Deposit date:2014-01-23
Release date:2014-02-19
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Dissociation of the trimeric gp41 ectodomain at the lipid-water interface suggests an active role in HIV-1 Env-mediated membrane fusion.
Proc.Natl.Acad.Sci.USA, 111, 2014
6URP
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BU of 6urp by Molmil
RDC refined solution structure of the insecticidal toxin Ta1a
Descriptor: U1-agatoxin-Ta1a
Authors:Ramanujam, V, Shen, Y, Ying, J, Mobli, M.
Deposit date:2019-10-24
Release date:2020-01-22
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Residual Dipolar Couplings for Resolving Cysteine Bridges in Disulfide-Rich Peptides.
Front Chem, 7, 2019
1ZKR
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BU of 1zkr by Molmil
Crystal structure of the major cat allergen Fel d 1 (1+2)
Descriptor: Major allergen I polypeptide, fused chain 1, chain 2
Authors:Kaiser, L, Cirkovic Velickovic, T, Adedoyin, J, Thunberg, S, Gronlund, H, Gafvelin, G, van Hage, M, Achour, A.
Deposit date:2005-05-04
Release date:2006-05-16
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Crystal structure of the major cat allergen Fel d 1 (1+2)
To be Published
2EJN
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BU of 2ejn by Molmil
Structural characterization of the tetrameric form of the major cat allergen fel D 1
Descriptor: CALCIUM ION, Major allergen I polypeptide chain 1, chain 2
Authors:Kaiser, L, Velickovic, T.C, Badia-Martinez, D, Adedoyin, J, Thunberg, S, Hallen, D, Berndt, K, Gronlund, H, Gafvelin, G, van Hage, M, Achour, A.
Deposit date:2007-03-19
Release date:2007-04-17
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structural characterization of the tetrameric form of the major cat allergen Fel d 1
J.Mol.Biol., 370, 2007
2N7J
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BU of 2n7j by Molmil
Sidechain chi1 distribution in B3 domain of protein G from extensive sets of residual dipolar couplings
Descriptor: Immunoglobulin G-binding protein G
Authors:Grishaev, A, Li, F, Ying, J, Bax, A.
Deposit date:2015-09-12
Release date:2015-10-14
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Side Chain Conformational Distributions of a Small Protein Derived from Model-Free Analysis of a Large Set of Residual Dipolar Couplings.
J.Am.Chem.Soc., 137, 2015
7SQO
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BU of 7sqo by Molmil
Structure of the orexin-2 receptor(OX2R) bound to TAK-925, Gi and scFv16
Descriptor: Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ...
Authors:McGrath, A.P, Kang, Y, Flinspach, M.
Deposit date:2021-11-05
Release date:2022-05-25
Last modified:2022-07-06
Method:ELECTRON MICROSCOPY (3.17 Å)
Cite:Molecular mechanism of the wake-promoting agent TAK-925.
Nat Commun, 13, 2022
3FHQ
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BU of 3fhq by Molmil
Structure of endo-beta-N-acetylglucosaminidase A
Descriptor: 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, Endo-beta-N-acetylglucosaminidase, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose
Authors:Jie, Y, Li, L, Shaw, N, Li, Y, Song, J, Zhang, W, Xia, C, Zhang, R, Joachimiak, A, Zhang, H.-C, Wang, L.-X, Wang, P, Liu, Z.-J.
Deposit date:2008-12-10
Release date:2009-05-05
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.452 Å)
Cite:Structural basis and catalytic mechanism for the dual functional endo-beta-N-acetylglucosaminidase A
Plos One, 4, 2009
6PZV
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BU of 6pzv by Molmil
Crystal Structure of Bovine DNMT1 RFTS domain in complex with H3K9me3 and Ubiquitin
Descriptor: CITRATE ANION, DNA (cytosine-5)-methyltransferase 1, Histone H3.3, ...
Authors:Ren, W, Song, J.
Deposit date:2019-08-01
Release date:2020-07-15
Last modified:2020-08-12
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:Direct readout of heterochromatic H3K9me3 regulates DNMT1-mediated maintenance DNA methylation.
Proc.Natl.Acad.Sci.USA, 117, 2020
6XM2
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BU of 6xm2 by Molmil
The structure of the 4A11.v7 antibody in complex with human TGFb2
Descriptor: 4A11.v7 heavy chain Fab (VH-CH1) IgG1 humanized, 4A11.v7 kappa light chain Fab (VL-CL) humanized, Transforming growth factor beta-2
Authors:Lupardus, P.J, Yin, J.P.
Deposit date:2020-06-29
Release date:2021-07-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:TGF beta 2 and TGF beta 3 isoforms drive fibrotic disease pathogenesis.
Sci Transl Med, 13, 2021
2ICE
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BU of 2ice by Molmil
CRIg bound to C3c
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Complement C3 alpha chain, ...
Authors:Wiesmann, C.
Deposit date:2006-09-12
Release date:2006-11-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structure of C3b in complex with CRIg gives insights into regulation of complement activation.
Nature, 444, 2006
4RJ6
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BU of 4rj6 by Molmil
EGFR kinase (T790M/L858R) with inhibitor compound 4
Descriptor: Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2014-10-08
Release date:2014-11-26
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014
4RJ4
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BU of 4rj4 by Molmil
EGFR kinase (T790M/L858R) with inhibitor compound 6
Descriptor: Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
Authors:Eigenbrot, C, Yu, C.
Deposit date:2014-10-08
Release date:2014-11-26
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
J.Med.Chem., 57, 2014

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