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6DLV
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BU of 6dlv by Molmil
Cryo-EM of the GTP-bound human dynamin-1 polymer assembled on the membrane in the super constricted state
Descriptor: Dynamin-1
Authors:Kong, L, Wang, H, Fang, S, Canagarajah, B, Kehr, A.D, Rice, W.J, Hinshaw, J.E.
Deposit date:2018-06-02
Release date:2018-08-01
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (10.1 Å)
Cite:Cryo-EM of the dynamin polymer assembled on lipid membrane.
Nature, 560, 2018
6E6O
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BU of 6e6o by Molmil
Pheromone from Euplotes raikovi, Er-1
Descriptor: Mating pheromone Er-1/Er-3
Authors:Finke, A.D, Marsh, M.E.
Deposit date:2018-07-25
Release date:2019-08-07
Method:X-RAY DIFFRACTION (0.7 Å)
Cite:Ab initio crystal structure determination of Euplotes raikovi pheromones from high-resolution data
To Be Published
6E9W
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BU of 6e9w by Molmil
Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor
Descriptor: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 1, SULFATE ION
Authors:Judge, R.A, Hobson, A.D.
Deposit date:2018-08-01
Release date:2018-11-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
6E9L
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BU of 6e9l by Molmil
Crystal structure of Protein Kinase A in complex with the PKI peptide and a pyridinylbenzamide based inhibitor
Descriptor: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
Authors:Judge, R.A, Hobson, A.D.
Deposit date:2018-08-01
Release date:2018-11-14
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
7ONS
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BU of 7ons by Molmil
PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16)
Descriptor: 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION
Authors:Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W.
Deposit date:2021-05-25
Release date:2021-09-15
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
7ONT
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BU of 7ont by Molmil
PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22)
Descriptor: 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION
Authors:Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W.
Deposit date:2021-05-25
Release date:2021-09-15
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.853 Å)
Cite:Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
7ONR
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BU of 7onr by Molmil
PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9)
Descriptor: 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one, Poly [ADP-ribose] polymerase 1, SULFATE ION
Authors:Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W.
Deposit date:2021-05-25
Release date:2021-09-15
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
7OKQ
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BU of 7okq by Molmil
Cryo-EM Structure of the DDB1-DCAF1-CUL4A-RBX1 Complex
Descriptor: Cullin-4A, DDB1- and CUL4-associated factor 1, DNA damage-binding protein 1, ...
Authors:Mohamed, W.I, Schenk, A.D, Kempf, G, Cavadini, S, Thoma, N.H.
Deposit date:2021-05-18
Release date:2021-10-13
Last modified:2021-12-01
Method:ELECTRON MICROSCOPY (8.4 Å)
Cite:The CRL4 DCAF1 cullin-RING ubiquitin ligase is activated following a switch in oligomerization state.
Embo J., 40, 2021
3CB0
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BU of 3cb0 by Molmil
CobR
Descriptor: 4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE, FLAVIN MONONUCLEOTIDE
Authors:Lawrence, A.D, Warren, M.J, Pickersgill, R.W.
Deposit date:2008-02-21
Release date:2008-03-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Identification, characterization, and structure/function analysis of a corrin reductase involved in adenosylcobalamin biosynthesis
J.Biol.Chem., 283, 2008
4P7Y
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BU of 4p7y by Molmil
L-methionine gamma-lyase from Citrobacter freundii with Y58F substitution
Descriptor: DI(HYDROXYETHYL)ETHER, METHIONINE GAMMA-LYASE, PENTAETHYLENE GLYCOL
Authors:Revtovich, S.V, Nikulin, A.D, Anufrieva, N.V, Morozova, E.A, Demidkina, T.V.
Deposit date:2014-03-28
Release date:2014-11-12
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal structure of L-methionine gamma-lyase from Citrobacter freundii with Y58F substitution
To Be Published
4P61
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BU of 4p61 by Molmil
CHICKEN TRIOSEPHOSPHATE ISOMERASE WITH LOOP6 MUTATIONS, V167P AND W168E.
Descriptor: Triosephosphate isomerase
Authors:Pegan, S.D, Mesecar, A.D.
Deposit date:2014-03-21
Release date:2014-08-27
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Enzyme architecture: the effect of replacement and deletion mutations of loop 6 on catalysis by triosephosphate isomerase.
Biochemistry, 53, 2014
4PAQ
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BU of 4paq by Molmil
A conserved phenylalanine as relay between the 5 helix and the GDP binding region of heterotrimeric G protein
Descriptor: 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Guanine nucleotide-binding protein G(i) subunit alpha-1, MAGNESIUM ION
Authors:Kaya, A.I, Lokits, A.D, Gilbert, J, Iverson, T.M, Meiler, J, Hamm, H.E.
Deposit date:2014-04-09
Release date:2014-07-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Conserved Phenylalanine as a Relay between the alpha 5 Helix and the GDP Binding Region of Heterotrimeric Gi Protein alpha Subunit.
J.Biol.Chem., 289, 2014
4PE7
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BU of 4pe7 by Molmil
Crystal Structure of Calcium-loaded S100B bound to SC1982
Descriptor: (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, CALCIUM ION, Protein S100-B
Authors:Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J.
Deposit date:2014-04-22
Release date:2014-10-15
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.652 Å)
Cite:Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Biochemistry, 53, 2014
4P71
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BU of 4p71 by Molmil
Apo PheRS from P. aeuriginosa
Descriptor: Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit
Authors:Ferguson, A.D.
Deposit date:2014-03-25
Release date:2014-06-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
4P90
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BU of 4p90 by Molmil
Crystal structure of the kinase domain of human PAK1 in complex with compound 15
Descriptor: Serine/threonine-protein kinase PAK 1, [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
Authors:Ferguson, A.D.
Deposit date:2014-04-01
Release date:2014-09-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Identification and optimisation of 7-azaindole PAK1 inhibitors with improved potency and kinase selectivity.
MEDCHEMCOMM, 2014
3D0X
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BU of 3d0x by Molmil
Crystal Structure of the unbound lysine riboswitch
Descriptor: RNA (161-MER)
Authors:Batey, R.T, Garst, A.D, Heroux, A, Rambo, R.P.
Deposit date:2008-05-02
Release date:2008-07-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Crystal structure of the lysine riboswitch regulatory mRNA element.
J.Biol.Chem., 283, 2008
4P74
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BU of 4p74 by Molmil
PheRS in complex with compound 3a
Descriptor: N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit
Authors:Ferguson, A.D.
Deposit date:2014-03-25
Release date:2014-06-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
4NSK
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BU of 4nsk by Molmil
CRYSTAL STRUCTURE OF THE MURINE CLASS I MAJOR HISTOCOMPATIBILITY COMPLEX H-2DB IN COMPLEX WITH LCMV-DERIVED GP33 ALTERED PEPTIDE ligand V3P
Descriptor: Beta-2-microglobulin, H-2 class I histocompatibility antigen, D-B alpha chain, ...
Authors:Allerbring, E.B, Duru, A.D, Uchtenhagen, H, Mazumdar, P.A, Badia-Martinez, D, Madhurantakam, C, Sandalova, T, Nygren, P, Achour, A.
Deposit date:2013-11-28
Release date:2014-01-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:CRYSTAL STRUCTURE OF THE MURINE CLASS I MAJOR HISTOCOMPATIBILITY COMPLEX H-2DB IN COMPLEX WITH LCMV-DERIVED GP33 ALTERED PEPTIDE ligand V3P
TO BE PUBLISHED
7PI6
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BU of 7pi6 by Molmil
Trypanosoma brucei ISG65 bound to human complement C3d
Descriptor: 2-(2-METHOXYETHOXY)ETHANOL, 65 kDa invariant surface glycoprotein, Complement C3dg fragment, ...
Authors:Cook, A.D, Higgins, M.K.
Deposit date:2021-08-19
Release date:2022-07-27
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Invariant surface glycoprotein 65 of Trypanosoma brucei is a complement C3 receptor.
Nat Commun, 13, 2022
4P75
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BU of 4p75 by Molmil
PheRS in complex with compound 4a
Descriptor: 3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit
Authors:Ferguson, A.D.
Deposit date:2014-03-25
Release date:2014-06-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
4PAO
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BU of 4pao by Molmil
A conserved phenylalanine as relay between the 5 helix and the GDP binding region of heterotrimeric G protein
Descriptor: 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Guanine nucleotide-binding protein G(i) subunit alpha-1, MAGNESIUM ION
Authors:Kaya, A.I, Lokits, A.D, Gilbert, J, Iverson, T.M, Meiler, J, Hamm, H.E.
Deposit date:2014-04-09
Release date:2014-07-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.003 Å)
Cite:A Conserved Phenylalanine as a Relay between the alpha 5 Helix and the GDP Binding Region of Heterotrimeric Gi Protein alpha Subunit.
J.Biol.Chem., 289, 2014
4P72
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BU of 4p72 by Molmil
PheRS in complex with compound 2a
Descriptor: 2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacetamide, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit
Authors:Ferguson, A.D.
Deposit date:2014-03-25
Release date:2014-06-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
7QYI
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BU of 7qyi by Molmil
Solution structure of the DNA-binding minor pilin FimT from Legionella pneumophila
Descriptor: Pilus assembly protein
Authors:Braus, S.A.G, Hospenthal, M.K, Gossert, A.D.
Deposit date:2022-01-28
Release date:2022-03-02
Last modified:2024-06-19
Method:SOLUTION NMR
Cite:The molecular basis of FimT-mediated DNA uptake during bacterial natural transformation.
Nat Commun, 13, 2022
7QEQ
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BU of 7qeq by Molmil
human Connexin 26 dodecamer at 90mmHg PCO2, pH7.4
Descriptor: DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE
Authors:Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J.
Deposit date:2021-12-03
Release date:2022-03-30
Last modified:2022-05-18
Method:ELECTRON MICROSCOPY (1.9 Å)
Cite:Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
7QER
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BU of 7qer by Molmil
human Connexin 26 dodecamer at 55mm Hg PCO2, pH7.4
Descriptor: DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE
Authors:Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J.
Deposit date:2021-12-03
Release date:2022-03-30
Last modified:2022-05-18
Method:ELECTRON MICROSCOPY (2.2 Å)
Cite:Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022

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數據於2024-06-26公開中

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