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5NIM
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BU of 5nim by Molmil
EthR complex
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, [1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
Authors:Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R.
Deposit date:2017-03-24
Release date:2017-11-15
Last modified:2017-12-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:New active leads for tuberculosis booster drugs by structure-based drug discovery.
Org. Biomol. Chem., 15, 2017
5NJ0
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BU of 5nj0 by Molmil
EthR complex
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[(2~{R})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-5-carboxamide
Authors:Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R.
Deposit date:2017-03-27
Release date:2017-11-15
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:New active leads for tuberculosis booster drugs by structure-based drug discovery.
Org. Biomol. Chem., 15, 2017
5NIO
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BU of 5nio by Molmil
EthR complex
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-butyl-4-methyl-piperidine-1-carboxamide
Authors:Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R.
Deposit date:2017-03-24
Release date:2017-11-15
Last modified:2017-12-27
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:New active leads for tuberculosis booster drugs by structure-based drug discovery.
Org. Biomol. Chem., 15, 2017
5NIZ
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BU of 5niz by Molmil
EthR complex
Descriptor: 1-[3-[5-[(1~{R},2~{R})-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidine-4-carboxamide, HTH-type transcriptional regulator EthR, SULFATE ION
Authors:Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R.
Deposit date:2017-03-27
Release date:2017-11-15
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:New active leads for tuberculosis booster drugs by structure-based drug discovery.
Org. Biomol. Chem., 15, 2017
7NGG
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BU of 7ngg by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: HTH-type transcriptional regulator EthR, ~{N}-(4-chlorophenyl)-4-methyl-piperidine-1-carboxamide
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGR
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BU of 7ngr by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGO
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BU of 7ngo by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: HTH-type transcriptional regulator EthR, ~{N}-(furan-2-ylmethyl)-4-methyl-piperidine-1-carboxamide
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGY
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BU of 7ngy by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-[(~{E})-oct-5-enyl]piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGI
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BU of 7ngi by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[2-(2-fluorophenyl)ethyl]-4-methyl-piperidine-1-carboxamide
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGD
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BU of 7ngd by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-(4-phenylbutyl)piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGJ
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BU of 7ngj by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-(phenylmethyl)piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGN
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BU of 7ngn by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-cycloheptyl-4-methyl-piperidine-1-carboxamide
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGS
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BU of 7ngs by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-pentyl-piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGU
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BU of 7ngu by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-(4-methoxyphenyl)-4-methyl-piperidine-1-carboxamide
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGM
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BU of 7ngm by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-[(1~{R})-1-phenylethyl]piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGK
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BU of 7ngk by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-cyclohexyl-4-methyl-piperidine-1-carboxamide
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGW
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BU of 7ngw by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-(4-hydroxyphenyl)-4-methyl-piperidine-1-carboxamide
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGT
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BU of 7ngt by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-butyl-4-methyl-piperidine-1-carboxamide
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGX
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BU of 7ngx by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-undecyl-pyridine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
6GU6
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BU of 6gu6 by Molmil
CDK1/Cks2 in complex with Dinaciclib
Descriptor: 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2
Authors:Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P.
Deposit date:2018-06-19
Release date:2018-12-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition.
Cell Chem Biol, 26, 2019
6GU4
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BU of 6gu4 by Molmil
CDK1/CyclinB/Cks2 in complex with CGP74514A
Descriptor: Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, G2/mitotic-specific cyclin-B1, ...
Authors:Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P.
Deposit date:2018-06-19
Release date:2018-12-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition.
Cell Chem Biol, 26, 2019
6GUH
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BU of 6guh by Molmil
CDK2 in complex with AZD5438
Descriptor: 1,2-ETHANEDIOL, 4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine, Cyclin-dependent kinase 2
Authors:Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P.
Deposit date:2018-06-19
Release date:2018-12-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition.
Cell Chem Biol, 26, 2019
6GUC
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BU of 6guc by Molmil
CDK2/CyclinA in complex with SU9516
Descriptor: (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE, Cyclin-A2, Cyclin-dependent kinase 2
Authors:Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P.
Deposit date:2018-06-19
Release date:2018-12-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition.
Cell Chem Biol, 26, 2019
6GUK
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BU of 6guk by Molmil
CDK2 in complex with CGP74514A
Descriptor: Cyclin-dependent kinase 2, ~{N}2-[(1~{R},2~{S})-2-azanylcyclohexyl]-~{N}6-(3-chlorophenyl)-9-ethyl-purine-2,6-diamine
Authors:Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P.
Deposit date:2018-06-19
Release date:2018-12-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition.
Cell Chem Biol, 26, 2019
6GUE
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BU of 6gue by Molmil
CDK2/CyclinA in complex with AZD5438
Descriptor: 4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine, Cyclin-A2, Cyclin-dependent kinase 2
Authors:Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P.
Deposit date:2018-06-19
Release date:2018-12-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition.
Cell Chem Biol, 26, 2019

 

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