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4WKQ
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BU of 4wkq by Molmil
1.85 angstrom structure of EGFR kinase domain with gefitinib
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, Gefitinib, ...
Authors:Yosaatmadja, Y, Squire, C.J.
Deposit date:2014-10-03
Release date:2014-11-05
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:1.85 angstrom structure of EGFR kinase domain with gefitinib
To Be Published
6TT5
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BU of 6tt5 by Molmil
Crystal structure of DCLRE1C/Artemis
Descriptor: 1,2-ETHANEDIOL, NICKEL (II) ION, Protein artemis, ...
Authors:Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2019-12-23
Release date:2020-02-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
6C18
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BU of 6c18 by Molmil
FGFR1 kinase complex with inhibitor SN37115
Descriptor: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION
Authors:Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
Deposit date:2018-01-04
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6C1C
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BU of 6c1c by Molmil
FGFR1 kinase complex with inhibitor SN37116
Descriptor: 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION
Authors:Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
Deposit date:2018-01-04
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
8C8B
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BU of 8c8b by Molmil
Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 48).
Descriptor: 4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide, DNA cross-link repair 1A protein, ZINC ION
Authors:Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O.
Deposit date:2023-01-19
Release date:2024-01-31
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21).
To Be Published
8C8D
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BU of 8c8d by Molmil
Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 44).
Descriptor: (2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide, DNA cross-link repair 1A protein, ZINC ION
Authors:Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O.
Deposit date:2023-01-19
Release date:2024-01-31
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 44).
To Be Published
8C8S
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BU of 8c8s by Molmil
Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21).
Descriptor: (2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide, DNA cross-link repair 1A protein, ZINC ION
Authors:Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O.
Deposit date:2023-01-20
Release date:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21).
To Be Published
6C19
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BU of 6c19 by Molmil
FGFR1 kinase complex with inhibitor SN36985
Descriptor: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION
Authors:Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
Deposit date:2018-01-04
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6C1B
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BU of 6c1b by Molmil
FGFR1 kinase complex with inhibitor SN37118
Descriptor: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1
Authors:Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
Deposit date:2018-01-04
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
7AFS
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BU of 7afs by Molmil
The structure of Artemis variant D37A
Descriptor: 1,2-ETHANEDIOL, NICKEL (II) ION, Protein artemis, ...
Authors:Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O.
Deposit date:2020-09-20
Release date:2020-10-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
7AGI
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BU of 7agi by Molmil
The structure of Artemis variant H35D
Descriptor: 1,2-ETHANEDIOL, Protein artemis, ZINC ION
Authors:Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O.
Deposit date:2020-09-22
Release date:2020-10-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
7APV
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BU of 7apv by Molmil
Structure of Artemis/DCLRE1C/SNM1C in complex with Ceftriaxone
Descriptor: 1,2-ETHANEDIOL, Ceftriaxone, NICKEL (II) ION, ...
Authors:Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O.
Deposit date:2020-10-20
Release date:2020-12-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
7AF1
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BU of 7af1 by Molmil
The structure of Artemis/SNM1C/DCLRE1C with 2 Zinc ions
Descriptor: 1,2-ETHANEDIOL, Protein artemis, ZINC ION
Authors:Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O.
Deposit date:2020-09-19
Release date:2020-10-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
7AFU
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BU of 7afu by Molmil
The structure of Artemis variant H33A
Descriptor: 1,2-ETHANEDIOL, Protein artemis, ZINC ION
Authors:Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O.
Deposit date:2020-09-20
Release date:2020-10-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
4JQA
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BU of 4jqa by Molmil
AKR1C2 complex with mefenamic acid
Descriptor: 1,2-ETHANEDIOL, 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID, Aldo-keto reductase family 1 member C2, ...
Authors:Yosaatmadja, Y, Flanagan, J.U, Squire, C.J.
Deposit date:2013-03-20
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JTQ
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BU of 4jtq by Molmil
AKR1C2 complex with flurbiprofen
Descriptor: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, FLURBIPROFEN, ...
Authors:Yosaatmadja, Y, Flanagan, J.U, Squire, C.J.
Deposit date:2013-03-24
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis of NSAID selectivity for the AKR1C family
To be Published
4JQ4
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BU of 4jq4 by Molmil
AKR1C2 complex with indomethacin
Descriptor: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, INDOMETHACIN, ...
Authors:Yosaatmadja, Y, Flanagan, J.U, Squire, C.J.
Deposit date:2013-03-19
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JQ2
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BU of 4jq2 by Molmil
AKR1C2 complex with sulindac
Descriptor: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, L(+)-TARTARIC ACID, ...
Authors:Yosaatmadja, Y, Flanagan, J.U, Squire, C.J.
Deposit date:2013-03-19
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JTR
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BU of 4jtr by Molmil
AKR1C2 complex with ibuprofen
Descriptor: (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, ...
Authors:Yosaatmadja, Y, Flanagan, J.U, Squire, C.J.
Deposit date:2013-03-24
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structural basis of NSAID selectivity for the AKR1C family
To be Published
4JQ1
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BU of 4jq1 by Molmil
AKR1C2 complex with naproxen
Descriptor: (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, ...
Authors:Yosaatmadja, Y, Flanagan, J.U, Squire, C.J.
Deposit date:2013-03-19
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JQ3
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BU of 4jq3 by Molmil
AKR1C2 complex with zomepirac
Descriptor: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, L(+)-TARTARIC ACID, ...
Authors:Yosaatmadja, Y, Flanagan, J.U, Squire, C.J.
Deposit date:2013-03-19
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
3R58
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BU of 3r58 by Molmil
AKR1C3 complex with naproxen
Descriptor: (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ...
Authors:Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J.
Deposit date:2011-03-18
Release date:2012-03-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3R7M
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BU of 3r7m by Molmil
AKR1C3 complex with sulindac
Descriptor: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J.
Deposit date:2011-03-22
Release date:2012-05-02
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
4WRH
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BU of 4wrh by Molmil
AKR1C3 complexed with breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide
Descriptor: 1,2-ETHANEDIOL, 2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide, 5-methyl-4H-1,2,4-triazole-3-thiol, ...
Authors:Squire, C.J, Flanagan, J.U, Yosaatmadja, Y.
Deposit date:2014-10-24
Release date:2014-11-05
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide trapped in active site of AKR1C3
To Be Published
4ZAU
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BU of 4zau by Molmil
AZD9291 complex with wild type EGFR
Descriptor: Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
Authors:Squire, C.J, Yosaatmadja, Y, Flanagan, J.U, McKeage, M.
Deposit date:2015-04-14
Release date:2015-11-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Binding mode of the breakthrough inhibitor AZD9291 to epidermal growth factor receptor revealed.
J.Struct.Biol., 192, 2015

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