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3P08
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BU of 3p08 by Molmil
Crystal structure of the human BTK kinase domain
Descriptor: Tyrosine-protein kinase BTK
Authors:Yu, C.L, Hymowitz, S.G.
Deposit date:2010-09-27
Release date:2010-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A novel, specific BTK inhibitor antagonizes BCR and FcgR signaling and suppresses inflammatory arthritis
To be Published
6CD5
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BU of 6cd5 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD17-26
Descriptor: 1,2-ETHANEDIOL, 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ...
Authors:Xu, X, Blacklow, S.C.
Deposit date:2018-02-08
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
6CJ2
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BU of 6cj2 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG056
Descriptor: 2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4
Authors:Xu, X, Blacklow, S.C.
Deposit date:2018-02-26
Release date:2019-03-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
Acs Chem.Biol., 13, 2018
7TYD
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BU of 7tyd by Molmil
Crystal structure of FGFR4 domain 3 in complex with a de novo-designed mini-binder in P21 space group
Descriptor: Binder, Fibroblast growth factor receptor 4
Authors:Park, J.S, Lee, S.
Deposit date:2022-02-12
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Isoform-specific inhibition of FGFR signaling achieved by a de-novo-designed mini-protein.
Cell Rep, 41, 2022
3U9Q
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BU of 3u9q by Molmil
Ligand binding domain of PPARgamma complexed with Decanoic Acid and PGC-1a peptide
Descriptor: DECANOIC ACID, PGC-1a peptide, Peroxisome proliferator-activated receptor gamma
Authors:Malapaka, V.R, Xu, H.E.
Deposit date:2011-10-19
Release date:2011-11-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.522 Å)
Cite:Identification and Mechanism of 10-Carbon Fatty Acid as Modulating Ligand of Peroxisome Proliferator-activated Receptors.
J.Biol.Chem., 287, 2012
8HAW
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BU of 8haw by Molmil
An auto-activation mechanism of plant non-specific phospholipase C
Descriptor: CALCIUM ION, GLYCEROL, Non-specific phospholipase C4, ...
Authors:Zhao, F, Fan, R.Y, Guan, Z.Y, Guo, L, Yin, P.
Deposit date:2022-10-26
Release date:2023-01-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Insights into the mechanism of phospholipid hydrolysis by plant non-specific phospholipase C.
Nat Commun, 14, 2023
8HAV
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BU of 8hav by Molmil
An auto-activation mechanism of plant non-specific phospholipase C
Descriptor: DI(HYDROXYETHYL)ETHER, GLYCEROL, Non-specific phospholipase C4
Authors:Zhao, F, Fan, R.Y, Guan, Z.Y, Guo, L, Yin, P.
Deposit date:2022-10-26
Release date:2023-01-25
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Insights into the mechanism of phospholipid hydrolysis by plant non-specific phospholipase C.
Nat Commun, 14, 2023
8H3X
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BU of 8h3x by Molmil
Bacteroide Fragilis Toxin in complex with nanobody 282
Descriptor: Fragilysin, ZINC ION, nanobody 282
Authors:Wen, Y, Guo, Y.
Deposit date:2022-10-09
Release date:2023-02-08
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Screening and epitope characterization of diagnostic nanobody against total and activated Bacteroides fragilis toxin.
Front Immunol, 14, 2023
8H3Y
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BU of 8h3y by Molmil
Bacteroide Fragilis Toxin in complex with nanobody 327
Descriptor: Fragilysin, Nanobody 327, ZINC ION
Authors:Wen, Y, Guo, Y.
Deposit date:2022-10-09
Release date:2023-02-08
Last modified:2023-03-15
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Screening and epitope characterization of diagnostic nanobody against total and activated Bacteroides fragilis toxin.
Front Immunol, 14, 2023
7U87
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BU of 7u87 by Molmil
Product of 13mer primer with activated G monomer diastereomer 1
Descriptor: 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine, MAGNESIUM ION, RNA (5'-R(*(LCC)P*(LCC)P*(LCC)P*(LCG)P*AP*CP*UP*UP*AP*AP*GP*UP*CP*(G46)P*(G46))-3')
Authors:Fang, Z, Szostak, J.W.
Deposit date:2022-03-08
Release date:2023-03-15
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (1.701 Å)
Cite:Catalytic Metal Ion-Substrate Coordination during Nonenzymatic RNA Primer Extension.
J.Am.Chem.Soc., 2024
7U88
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BU of 7u88 by Molmil
Product of 13mer primer with activated G monomer diastereomer 2
Descriptor: 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine, RNA (5'-R(*(LKC)P*(LCC)P*(LCC)P*(LCG)P*AP*CP*UP*UP*AP*AP*GP*UP*CP*(G46)P*(G46))-3'), SULFATE ION
Authors:Fang, Z, Szostak, J.W.
Deposit date:2022-03-08
Release date:2023-03-15
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Catalytic Metal Ion-Substrate Coordination during Nonenzymatic RNA Primer Extension.
J.Am.Chem.Soc., 2024
7U89
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BU of 7u89 by Molmil
Product of 14mer primer with activated G monomer diastereomer 1
Descriptor: 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine, RNA (5'-R(*(LKC)P*(LCC)P*(LCC)P*(LCG)P*AP*CP*UP*UP*AP*AP*GP*UP*CP*GP*(G46))-3')
Authors:Fang, Z, Szostak, J.W.
Deposit date:2022-03-08
Release date:2023-03-15
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Catalytic Metal Ion-Substrate Coordination during Nonenzymatic RNA Primer Extension.
J.Am.Chem.Soc., 2024
7U8A
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BU of 7u8a by Molmil
Product of 14mer primer with activated G monomer diastereomer 2
Descriptor: 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine, MAGNESIUM ION, RNA (5'-R(*(LKC)P*(LCC)P*(LCC)P*(LCG)P*AP*CP*UP*UP*AP*AP*GP*UP*CP*GP*(G46))-3')
Authors:Fang, Z, Szostak, J.W.
Deposit date:2022-03-08
Release date:2023-03-15
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Catalytic Metal Ion-Substrate Coordination during Nonenzymatic RNA Primer Extension.
J.Am.Chem.Soc., 2024
6CJ1
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BU of 6cj1 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG071
Descriptor: 1,2-ETHANEDIOL, 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, ...
Authors:Xu, X, Blacklow, S.C.
Deposit date:2018-02-25
Release date:2018-08-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
6G97
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BU of 6g97 by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9H
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BU of 6g9h by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-ethanamide
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G93
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BU of 6g93 by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9J
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BU of 6g9j by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6CIS
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BU of 6cis by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG047
Descriptor: 1,2-ETHANEDIOL, 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ...
Authors:Xu, X, Blacklow, S.C.
Deposit date:2018-02-25
Release date:2018-08-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
6CIY
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BU of 6ciy by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG069
Descriptor: 1,2-ETHANEDIOL, 11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ...
Authors:Xu, X, Blacklow, S.C.
Deposit date:2018-02-25
Release date:2018-08-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
6CD4
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BU of 6cd4 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG046
Descriptor: 1,2-ETHANEDIOL, 2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4
Authors:Xu, X, Blacklow, S.C.
Deposit date:2018-02-08
Release date:2018-08-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
6GDM
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BU of 6gdm by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: (3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-yl-1~{H}-indazol-5-yl)pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
Authors:O'Reilly, M.
Deposit date:2018-04-24
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6GE0
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BU of 6ge0 by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
Authors:O'Reilly, M.
Deposit date:2018-04-25
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
5ED3
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BU of 5ed3 by Molmil
crystal structure of human Hint1 complexing with AP5A
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE MONOPHOSPHATE, Histidine triad nucleotide-binding protein 1
Authors:Wang, J, Fang, P, Guo, M.
Deposit date:2015-10-20
Release date:2017-01-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.309 Å)
Cite:Second messenger Ap4A polymerizes target protein HINT1 to transduce signals in Fc epsilon RI-activated mast cells.
Nat Commun, 10, 2019
7OOM
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BU of 7oom by Molmil
N-terminal domain of FlSp spidroin from Nephila clavipes
Descriptor: Flagelliform spidroin variant 1
Authors:Tars, K, Metlans, R, Fridmanis, J, Jaudzems, K.
Deposit date:2021-05-28
Release date:2022-06-08
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The dimerization mechanism of the N-terminal domain of spider silk proteins is conserved despite extensive sequence divergence.
J.Biol.Chem., 298, 2022

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