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5KCO
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BU of 5kco by Molmil
SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy
Descriptor: DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase SETDB1, SULFATE ION, ...
Authors:Tempel, W, Harding, R.J, Mader, P, Dobrovetsky, E, Walker, J.R, Brown, P.J, Schapira, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC)
Deposit date:2016-06-06
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy
To Be Published
5KE2
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BU of 5ke2 by Molmil
Crystal structure of SETDB1 Tudor domain in complex with inhibitor XST06472A
Descriptor: (3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETDB1, ...
Authors:Dong, A, Iqbal, A, Mader, P, Dobrovetsky, E, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC)
Deposit date:2016-06-09
Release date:2016-07-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Crystal structure of SETDB1 Tudor domain in complex with inhibitor xst06472a
to be published
7VXT
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BU of 7vxt by Molmil
Crystal structure of a selenomethionine-labeled BPSL1038 from Burkholderia pseudomallei
Descriptor: BETA-MERCAPTOETHANOL, BPSL1038, SODIUM ION
Authors:Shaibullah, S, Mohd-Sharif, M, Ho, K.L, Firdaus-Raih, M, Nathan, S, Mohamed, R, Teh, A.K, Waterman, J, Ng, C.L.
Deposit date:2021-11-13
Release date:2023-08-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structural and functional analyses of Burkholderia pseudomallei BPSL1038 reveal a Cas-2/VapD nuclease sub-family.
Commun Biol, 6, 2023
7CAJ
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BU of 7caj by Molmil
Crystal structure of SETDB1 Tudor domain in complexed with Compound 2.
Descriptor: 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one, Histone-lysine N-methyltransferase SETDB1
Authors:Guo, Y.P, Liang, X, Xin, M, Luyi, H, Chengyong, W, Yang, S.Y.
Deposit date:2020-06-08
Release date:2021-04-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.198 Å)
Cite:Structure-Guided Discovery of a Potent and Selective Cell-Active Inhibitor of SETDB1 Tudor Domain.
Angew.Chem.Int.Ed.Engl., 60, 2021
7C9N
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BU of 7c9n by Molmil
Crystal structure of SETDB1 tudor domain in complexed with Compound 1.
Descriptor: 3,5-dimethyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one, Histone-lysine N-methyltransferase SETDB1
Authors:Guo, Y, Xiong, L, Mao, X, Yang, S.
Deposit date:2020-06-06
Release date:2021-04-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.472 Å)
Cite:Structure-Guided Discovery of a Potent and Selective Cell-Active Inhibitor of SETDB1 Tudor Domain.
Angew.Chem.Int.Ed.Engl., 60, 2021
7CJT
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BU of 7cjt by Molmil
Crystal Structure of SETDB1 Tudor domain in complexed with (R,R)-59
Descriptor: 2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one, Histone-lysine N-methyltransferase SETDB1
Authors:Guo, Y.P, Liang, X, Mao, X, Wu, C, Luyi, H, Yang, S.
Deposit date:2020-07-13
Release date:2021-04-14
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.474 Å)
Cite:Structure-Guided Discovery of a Potent and Selective Cell-Active Inhibitor of SETDB1 Tudor Domain.
Angew.Chem.Int.Ed.Engl., 60, 2021
7CD9
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BU of 7cd9 by Molmil
Crystal Structure of SETDB1 tudor domain in complexed with Compound 6
Descriptor: 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one, CITRIC ACID, Histone-lysine N-methyltransferase SETDB1
Authors:Xiong, L, Guo, Y, Mao, X, Huang, L, Wu, C, Yang, S.
Deposit date:2020-06-19
Release date:2021-04-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Guided Discovery of a Potent and Selective Cell-Active Inhibitor of SETDB1 Tudor Domain.
Angew.Chem.Int.Ed.Engl., 60, 2021
8G5E
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BU of 8g5e by Molmil
Crystal Structure of SETDB1 Tudor domain in complex with UNC6535
Descriptor: Histone-lysine N-methyltransferase SETDB1, N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine, UNKNOWN ATOM OR ION
Authors:Beldar, S, Dong, A, Brown, P.J, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC)
Deposit date:2023-02-13
Release date:2023-02-22
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Crystal Structure of SETDB1 Tudor domain in complex with UNC6535
To be published
8FHH
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BU of 8fhh by Molmil
Wildtype rabbit TRPV5 in nanodiscs in the presence of oleoyl coenzyme A, Closed stated
Descriptor: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ERGOSTEROL, Transient receptor potential cation channel subfamily V member 5
Authors:De Jesus-Perez, J.J, Moiseenkova-Bell, V.Y.
Deposit date:2022-12-14
Release date:2023-11-01
Method:ELECTRON MICROSCOPY (3.09 Å)
Cite:Structural basis of the activation of TRPV5 channels by long-chain acyl-Coenzyme-A.
Nat Commun, 14, 2023
8FFO
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BU of 8ffo by Molmil
Cryo-EM structure of wildtype rabbit TRPV5 with PI(4,5)P2 in nanodiscs
Descriptor: 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ERGOSTEROL, Transient receptor potential cation channel subfamily V member 5, ...
Authors:De Jesus-Perez, J.J, Moiseenkova-Bell, V.Y.
Deposit date:2022-12-09
Release date:2023-11-01
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Structural basis of the activation of TRPV5 channels by long-chain acyl-Coenzyme-A.
Nat Commun, 14, 2023
8FHI
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BU of 8fhi by Molmil
Wildtype rabbit TRPV5 in nanodiscs in complex with oleoyl coenzyme A, Open stated
Descriptor: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ERGOSTEROL, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name), ...
Authors:De Jesus-Perez, J.J, Moiseenkova-Bell, V.Y.
Deposit date:2022-12-14
Release date:2023-11-01
Method:ELECTRON MICROSCOPY (3.25 Å)
Cite:Structural basis of the activation of TRPV5 channels by long-chain acyl-Coenzyme-A.
Nat Commun, 14, 2023
8FFQ
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BU of 8ffq by Molmil
Wildtype rabbit TRPV5 into nanodiscs in the presence of PI(4,5)P2 and ruthenium red
Descriptor: 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ERGOSTEROL, Transient receptor potential cation channel subfamily V member 5, ...
Authors:De Jesus-Perez, J.J, Fluck, E.C, Pumroy, R.A, Protopopova, A.D, Rocereta, J.A, Moiseenkova-Bell, V.Y.
Deposit date:2022-12-09
Release date:2024-02-07
Last modified:2024-02-21
Method:ELECTRON MICROSCOPY (2.65 Å)
Cite:Molecular details of ruthenium red pore block in TRPV channels.
Embo Rep., 25, 2024
8FFN
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BU of 8ffn by Molmil
RR-bound wildtype rabbit TRPV5 in nanodiscs
Descriptor: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ERGOSTEROL, Transient receptor potential cation channel subfamily V member 5, ...
Authors:Fluck, E.C, De Jesus-Perez, J.J, Pumroy, R.A, Protopopova, A.D, Rocereta, J.A, Moiseenkova-Bell, V.Y.
Deposit date:2022-12-09
Release date:2024-02-07
Last modified:2024-02-21
Method:ELECTRON MICROSCOPY (2.96 Å)
Cite:Molecular details of ruthenium red pore block in TRPV channels.
Embo Rep., 25, 2024
5YQX
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BU of 5yqx by Molmil
Crystal Structure Analysis of the BRD4
Descriptor: (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ...
Authors:Xue, X, Zhang, Y, Wang, C, Song, M.
Deposit date:2017-11-08
Release date:2018-11-28
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.
Eur.J.Med.Chem., 152, 2018
5Z2S
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BU of 5z2s by Molmil
Crystal structure of DUX4-HD2 domain
Descriptor: Double homeobox protein 4
Authors:Dong, X, Zhang, W, Wu, H, Huang, J, Zhang, M, Wang, P, Zhang, H, Chen, Z, Chen, S, Meng, G.
Deposit date:2018-01-03
Release date:2018-04-04
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural basis of DUX4/IGH-driven transactivation.
Leukemia, 32, 2018
5Z2T
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BU of 5z2t by Molmil
Crystal structure of DNA-bound DUX4-HD2
Descriptor: 5'-D(*TP*TP*CP*TP*AP*AP*TP*CP*TP*AP*AP*TP*CP*TP*T)-3', 5'-D(P*AP*AP*GP*AP*TP*TP*AP*GP*AP*TP*TP*AP*GP*T)-3', Double homeobox protein 4
Authors:Dong, X, Zhang, W, Wu, H, Huang, J, Zhang, M, Wang, P, Zhang, H, Chen, Z, Chen, S, Meng, G.
Deposit date:2018-01-04
Release date:2018-04-04
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.623 Å)
Cite:Structural basis of DUX4/IGH-driven transactivation.
Leukemia, 32, 2018
8QED
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BU of 8qed by Molmil
S. cerevisia Niemann-Pick type C protein NCR1 in LMNG at pH 5.5
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ERGOSTEROL, NPC intracellular sterol transporter 1-related protein 1, ...
Authors:Frain, K.M, Nel, L, Dedic, E, Olesen, E, Stokes, D, Panyella Pedersen, B.
Deposit date:2023-08-31
Release date:2023-10-18
Last modified:2024-04-17
Method:ELECTRON MICROSCOPY (3.27 Å)
Cite:Conformational changes in the Niemann-Pick type C1 protein NCR1 drive sterol translocation.
Proc.Natl.Acad.Sci.USA, 121, 2024
8QEC
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BU of 8qec by Molmil
S. cerevisia Niemann-Pick type C protein NCR1 in GDN at pH 5.5
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, CHOLESTEROL HEMISUCCINATE, ...
Authors:Frain, K.M, Dedic, E, Nel, L, Olesen, E, Stokes, D, Panyella Pedersen, B.
Deposit date:2023-08-31
Release date:2023-10-18
Last modified:2024-04-17
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Conformational changes in the Niemann-Pick type C1 protein NCR1 drive sterol translocation.
Proc.Natl.Acad.Sci.USA, 121, 2024
8QEB
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BU of 8qeb by Molmil
S. cerevisia Niemann-Pick type C protein NCR1 in GDN at pH 7.5
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, ERGOSTEROL, ...
Authors:Frain, K.M, Dedic, E, Nel, L, Olesen, E, Stokes, D, Panyella Pedersen, B.
Deposit date:2023-08-31
Release date:2023-10-18
Last modified:2024-04-17
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Conformational changes in the Niemann-Pick type C1 protein NCR1 drive sterol translocation.
Proc.Natl.Acad.Sci.USA, 121, 2024
8TF4
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BU of 8tf4 by Molmil
Wildtype rabbit TRPV5 into nanodiscs in the presence of PI(4,5)P2 and econazole
Descriptor: 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE, ERGOSTEROL, ...
Authors:De Jesus-Perez, J.J, Fluck, E.C, Moiseenkova-Bell, V.Y.
Deposit date:2023-07-07
Release date:2024-01-10
Last modified:2024-02-14
Method:ELECTRON MICROSCOPY (2.86 Å)
Cite:Structural mechanism of TRPV5 inhibition by econazole.
Structure, 32, 2024
8TF2
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BU of 8tf2 by Molmil
Wildtype rabbit TRPV5 into nanodiscs in Apo state
Descriptor: 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ERGOSTEROL, Transient receptor potential cation channel subfamily V member 5
Authors:De Jesus-Perez, J.J, Fluck, E.C, Moiseenkova-Bell, V.Y.
Deposit date:2023-07-07
Release date:2024-01-10
Last modified:2024-02-14
Method:ELECTRON MICROSCOPY (2.57 Å)
Cite:Structural mechanism of TRPV5 inhibition by econazole.
Structure, 32, 2024
8TF3
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BU of 8tf3 by Molmil
Wildtype rabbit TRPV5 into nanodiscs in complex with econazole
Descriptor: 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE, ERGOSTEROL, ...
Authors:De Jesus-Perez, J.J, Fluck, E.C, Moiseenkova-Bell, V.Y.
Deposit date:2023-07-07
Release date:2024-01-10
Last modified:2024-02-14
Method:ELECTRON MICROSCOPY (2.94 Å)
Cite:Structural mechanism of TRPV5 inhibition by econazole.
Structure, 32, 2024
4HOI
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BU of 4hoi by Molmil
Crystal structure of PAS domain from the mouse EAG1 potassium channel
Descriptor: Potassium voltage-gated channel subfamily H member 1, SULFATE ION
Authors:Adaixo, R, Morais-Cabral, J.H.
Deposit date:2012-10-22
Release date:2013-03-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural properties of PAS domains from the KCNH potassium channels
Plos One, 8, 2013
4HP4
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BU of 4hp4 by Molmil
Crystal structure of PAS domain from the fruit-fly ELK potassium channel
Descriptor: Eag-like K[+] channel, GLYCEROL, SULFATE ION
Authors:Adaixo, R, Morais-Cabral, J.H.
Deposit date:2012-10-23
Release date:2013-03-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural properties of PAS domains from the KCNH potassium channels
Plos One, 8, 2013
8TQM
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BU of 8tqm by Molmil
Cryo-EM structure of E3 ubiquitin ligase Doa10 from Saccharomyces cerevisiae
Descriptor: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, ERAD-associated E3 ubiquitin-protein ligase DOA10, ...
Authors:Park, E, Itskanov, S.I.
Deposit date:2023-08-07
Release date:2024-03-13
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Substrate recognition mechanism of the endoplasmic reticulum-associated ubiquitin ligase Doa10.
Nat Commun, 15, 2024

221051

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