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6MJW
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BU of 6mjw by Molmil
human cGAS catalytic domain bound with the inhibitor G150
Descriptor: 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION
Authors:Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T.
Deposit date:2018-09-23
Release date:2019-05-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.405 Å)
Cite:Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
6MJX
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BU of 6mjx by Molmil
human cGAS catalytic domain bound with cGAMP
Descriptor: Cyclic GMP-AMP synthase, ZINC ION, cGAMP
Authors:Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T.
Deposit date:2018-09-23
Release date:2019-05-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
6MJU
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BU of 6mju by Molmil
human cGAS catalytic domain bound with the inhibitor G108
Descriptor: 1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION
Authors:Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T.
Deposit date:2018-09-22
Release date:2019-05-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
3MAX
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BU of 3max by Molmil
Crystal Structure of Human HDAC2 complexed with an N-(2-aminophenyl)benzamide
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, Histone deacetylase 2, ...
Authors:Skene, R.J, Jennings, A.J.
Deposit date:2010-03-24
Release date:2010-04-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Exploration of the HDAC2 foot pocket: Synthesis and SAR of substituted N-(2-aminophenyl)benzamides.
Bioorg.Med.Chem.Lett., 20, 2010
1T69
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BU of 1t69 by Molmil
Crystal Structure of human HDAC8 complexed with SAHA
Descriptor: Histone deacetylase 8, OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE, ZINC ION
Authors:Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W.
Deposit date:2004-05-05
Release date:2004-07-27
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
1T67
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BU of 1t67 by Molmil
Crystal Structure of Human HDAC8 complexed with MS-344
Descriptor: 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, Histone deacetylase 8, SODIUM ION, ...
Authors:Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W.
Deposit date:2004-05-05
Release date:2004-07-27
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
1T64
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BU of 1t64 by Molmil
Crystal Structure of human HDAC8 complexed with Trichostatin A
Descriptor: CALCIUM ION, Histone deacetylase 8, SODIUM ION, ...
Authors:Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W.
Deposit date:2004-05-05
Release date:2004-07-27
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
1VKG
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BU of 1vkg by Molmil
Crystal Structure of Human HDAC8 complexed with CRA-19156
Descriptor: 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE, Histone deacetylase 8, SODIUM ION, ...
Authors:Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W.
Deposit date:2004-05-13
Release date:2004-07-27
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
5KBY
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BU of 5kby by Molmil
Crystal structure of dipeptidyl peptidase IV in complex with SYR-472
Descriptor: 2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Skene, R.J, Jennings, A.J.
Deposit date:2016-06-03
Release date:2016-07-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Trelagliptin (SYR-472, Zafatek), Novel Once-Weekly Treatment for Type 2 Diabetes, Inhibits Dipeptidyl Peptidase-4 (DPP-4) via a Non-Covalent Mechanism.
Plos One, 11, 2016
4P58
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BU of 4p58 by Molmil
Crystal structure of mouse comt bound to an inhibitor
Descriptor: 1',3'-dimethyl-1H,1'H-3,4'-bipyrazole, Catechol O-methyltransferase
Authors:Lanier, M.
Deposit date:2014-03-15
Release date:2014-06-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:A fragment-based approach to identifying S-adenosyl-l-methionine -competitive inhibitors of catechol O-methyl transferase (COMT).
J.Med.Chem., 57, 2014

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