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4JKE
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BU of 4jke by Molmil
Open and closed forms of T1789P human PRP8 RNase H-like domain with bound Mg ion
Descriptor: MAGNESIUM ION, Pre-mRNA-processing-splicing factor 8
Authors:Schellenberg, M.J, Wu, T, Ritchie, D.B, Atta, K.A, MacMillan, A.M.
Deposit date:2013-03-09
Release date:2013-05-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:A conformational switch in PRP8 mediates metal ion coordination that promotes pre-mRNA exon ligation.
Nat.Struct.Mol.Biol., 20, 2013
4JKA
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BU of 4jka by Molmil
Open and closed forms of R1865A human PRP8 RNase H-like domain with bound Co ion
Descriptor: CHLORIDE ION, COBALT (II) ION, Pre-mRNA-processing-splicing factor 8
Authors:Schellenberg, M.J, Wu, T, Ritchie, D.B, Atta, K.A, MacMillan, A.M.
Deposit date:2013-03-09
Release date:2013-05-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:A conformational switch in PRP8 mediates metal ion coordination that promotes pre-mRNA exon ligation.
Nat.Struct.Mol.Biol., 20, 2013
7EVJ
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BU of 7evj by Molmil
Crystal structure of CBP bromodomain liganded with 9c
Descriptor: 3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate, CREB-binding protein, GLYCEROL, ...
Authors:Xiang, Q, Wang, C, Wu, T, Zhang, Y, Zhang, C, Luo, G, Wu, X, Shen, H, Xu, Y.
Deposit date:2021-05-21
Release date:2022-02-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Design, Synthesis, and Biological Evaluation of 1-(Indolizin-3-yl)ethan-1-ones as CBP Bromodomain Inhibitors for the Treatment of Prostate Cancer.
J.Med.Chem., 65, 2022
4JKG
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BU of 4jkg by Molmil
Open and closed forms of mixed T1789P+R1865A and R1865A human PRP8 RNase H-like domain with bound Mg ion
Descriptor: MAGNESIUM ION, Pre-mRNA-processing-splicing factor 8
Authors:Schellenberg, M.J, Wu, T, Ritchie, D.B, Atta, K.A, MacMillan, A.M.
Deposit date:2013-03-09
Release date:2013-05-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A conformational switch in PRP8 mediates metal ion coordination that promotes pre-mRNA exon ligation.
Nat.Struct.Mol.Biol., 20, 2013
3BS1
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BU of 3bs1 by Molmil
Structure of the Staphylococcus aureus AgrA LytTR Domain Bound to DNA Reveals a Beta Fold with a Novel Mode of Binding
Descriptor: Accessory gene regulator protein A, DNA (5'-D(*DAP*DAP*(BRU)P*DAP*DCP*DTP*DTP*DAP*DAP*DCP*DTP*DGP*DTP*DTP*DAP*DA)-3'), DNA (5'-D(*DTP*DTP*DTP*DAP*DAP*DCP*DAP*DGP*DTP*DTP*DAP*DAP*DGP*(BRU)P*DAP*DT)-3'), ...
Authors:Sidote, D.J, Barbieri, C, Wu, T, Stock, A.M.
Deposit date:2007-12-21
Release date:2008-04-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of the Staphylococcus aureus AgrA LytTR Domain Bound to DNA Reveals a Beta Fold with an Unusual Mode of Binding.
Structure, 16, 2008
2FOJ
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BU of 2foj by Molmil
The Crystal Structure of the N-terminal domain of HAUSP/USP7 complexed with p53 peptide 364-367
Descriptor: Ubiquitin carboxyl-terminal hydrolase 7, p53 peptide
Authors:Saridakis, V, Sheng, Y, Sarkari, F, Duan, S, Wu, T, Arrowsmith, C.H, Frappier, L.
Deposit date:2006-01-13
Release date:2006-02-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Molecular recognition of p53 and MDM2 by USP7/HAUSP
Nat.Struct.Mol.Biol., 13, 2006
2FOP
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BU of 2fop by Molmil
The Crystal Structure of the N-terminal domain of HAUSP/USP7 complexed with mdm2 peptide 147-150
Descriptor: Ubiquitin carboxyl-terminal hydrolase 7, mdm2 peptide
Authors:Saridakis, V, Sheng, Y, Sarkari, F, Duan, S, Wu, T, Arrowsmith, C.H, Frappier, L.
Deposit date:2006-01-13
Release date:2006-02-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Molecular recognition of p53 and MDM2 by USP7/HAUSP
Nat.Struct.Mol.Biol., 13, 2006
2FOO
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BU of 2foo by Molmil
The Crystal Structure of the N-terminal domain of HAUSP/USP7 complexed with p53 peptide 359-362
Descriptor: Ubiquitin carboxyl-terminal hydrolase 7, p53 peptide
Authors:Saridakis, V, Sheng, Y, Sarkari, F, Duan, S, Wu, T, Arrowsmith, C.H, Frappier, L.
Deposit date:2006-01-13
Release date:2006-02-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Molecular recognition of p53 and MDM2 by USP7/HAUSP
Nat.Struct.Mol.Biol., 13, 2006
7XIJ
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BU of 7xij by Molmil
Crystal structure of CBP bromodomain liganded with Y08175
Descriptor: 3-[(1-ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Xiang, Q, Wang, C, Wu, T, Zhang, Y, Zhang, C, Luo, G, Wu, X, Shen, H, Xu, Y.
Deposit date:2022-04-13
Release date:2022-06-08
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Crystal structure of CBP bromodomain liganded with Y08175
To Be Published
7XNE
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BU of 7xne by Molmil
Crystal structure of CBP bromodomain liganded with Y08284
Descriptor: CREB-binding protein, GLYCEROL, N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-[(1S)-1-oxidanylethyl]phenyl]-3-ethanoyl-7-methoxy-indolizine-1-carboxamide
Authors:Xiang, Q, Wang, C, Wu, T, Zhang, C, Hu, Q, Luo, G, Hu, J, Zhuang, X, Zou, L, Shen, H, Wu, X, Zhang, Y, Kong, X, Xu, Y.
Deposit date:2022-04-28
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Design, Synthesis, and Biological Evaluation of 1-(Indolizin-3-yl)ethan-1-ones as CBP Bromodomain Inhibitors for the Treatment of Prostate Cancer.
J.Med.Chem., 65, 2022
8GYT
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BU of 8gyt by Molmil
Cryo-EM structure of human Pannexin-3 R36S/F40R variant in pre-open state.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Pannexin-3
Authors:Cong, Y, Jin, X, Kong, F, Wu, T, Yan, C.
Deposit date:2022-09-23
Release date:2024-04-17
Method:ELECTRON MICROSCOPY (3.68 Å)
Cite:Inner channel lipids regulated gating mechanism of human pannexins.
To Be Published
5V9U
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BU of 5v9u by Molmil
Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C
Descriptor: (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one, CALCIUM ION, GLYCEROL, ...
Authors:Janes, M.R, Zhang, J, Li, L.-S, Hansen, R, Peters, U, Guo, X, Chen, Y, Babbar, A, Firdaus, S.J, Feng, J, Chen, J.H, Li, S, Brehmer, D, Darjania, L, Li, S, Long, Y.O, Thach, C, Liu, Y, Zarieh, A, Ely, T, Kucharski, J.M, Kessler, L.V, Wu, T, Wang, Y, Yao, Y, Deng, X, Zarrinkar, P, Dashyant, D, Lorenzi, M.V, Hu-Lowe, D, Patricelli, M.P, Ren, P, Liu, Y.
Deposit date:2017-03-23
Release date:2018-02-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Targeting KRAS Mutant Cancers with a Covalent G12C-Specific Inhibitor.
Cell, 172, 2018
8DZJ
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BU of 8dzj by Molmil
Cryo-EM structure of Acidibacillus sulfuroxidans Cas12f in complex with sgRNA and target DNA
Descriptor: Non-target DNA strand, OrfB_Zn_ribbon domain-containing protein, ZINC ION, ...
Authors:Liu, C, Zhao, M.
Deposit date:2022-08-07
Release date:2023-07-12
Last modified:2023-11-08
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:An engineered hypercompact CRISPR-Cas12f system with boosted gene-editing activity.
Nat.Chem.Biol., 19, 2023
7DHS
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BU of 7dhs by Molmil
Crystal Structure Analysis of the BRD4
Descriptor: 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R)-1-phenylethyl]benzo[cd]indol-2-one, Bromodomain-containing protein 4
Authors:Wu, T, Xiang, Q, Wang, C, Wu, C, Zhang, C, Zhang, M, Liu, Z, Zhang, Y, Xiao, L, Xu, Y.
Deposit date:2020-11-17
Release date:2021-09-15
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Y06014 is a selective BET inhibitor for the treatment of prostate cancer.
Acta Pharmacol.Sin., 42, 2021
6X00
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BU of 6x00 by Molmil
Structure of DbNA(11) peptides bound to H-2Db MHC-I
Descriptor: Beta-2-microglobulin, Epitope from Neuraminidase Protein (NA-181-191), H-2 class I histocompatibility antigen, ...
Authors:Farenc, C, Rossjohn, J.
Deposit date:2020-05-14
Release date:2020-09-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Overlapping Peptides Elicit Distinct CD8 + T Cell Responses following Influenza A Virus Infection.
J Immunol., 205, 2020
6WZY
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BU of 6wzy by Molmil
Structure of DbNA(10) peptides bound to H-2Db MHC-I
Descriptor: 1,2-ETHANEDIOL, Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, ...
Authors:Farenc, C, Rossjohn, J.
Deposit date:2020-05-14
Release date:2020-09-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Overlapping Peptides Elicit Distinct CD8 + T Cell Responses following Influenza A Virus Infection.
J Immunol., 205, 2020
6O5I
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BU of 6o5i by Molmil
Menin in complex with MI-3454
Descriptor: DIMETHYL SULFOXIDE, Menin, SULFATE ION, ...
Authors:Linhares, B.M, Klossowski, S, Cierpicki, T, Grembecka, J.
Deposit date:2019-03-03
Release date:2020-01-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.24025619 Å)
Cite:Menin inhibitor MI-3454 induces remission in MLL1-rearranged and NPM1-mutated models of leukemia.
J.Clin.Invest., 130, 2020
6KSF
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BU of 6ksf by Molmil
Crystal Structure of ALKBH1 bound to 21-mer DNA bulge
Descriptor: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 1, CHLORIDE ION, DNA (5'-D(*DGP*DCP*DTP*DGP*DAP*DGP*DTP*DGP*DCP*DCP*DCP*DGP*DCP*DGP*DTP*DGP*DCP*DTP*DGP*DGP*DAP*DTP*DCP*DC)-3'), ...
Authors:Li, H, Zhang, M.
Deposit date:2019-08-23
Release date:2020-04-08
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Mammalian ALKBH1 serves as an N6-mA demethylase of unpairing DNA.
Cell Res., 30, 2020
8F5U
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BU of 8f5u by Molmil
Rabbit muscle pyruvate kinase in complex with magnesium, potassium and pyruvate
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ...
Authors:Holyoak, T, Fenton, A.W.
Deposit date:2022-11-15
Release date:2023-05-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes.
Database (Oxford), 2023, 2023
8F5T
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BU of 8f5t by Molmil
Rabbit muscle pyruvate kinase in complex with sodium and magnesium
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, MAGNESIUM ION, ...
Authors:Holyoak, T, Fenton, A.W.
Deposit date:2022-11-15
Release date:2023-05-24
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes.
Database (Oxford), 2023, 2023
8F6M
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BU of 8f6m by Molmil
Complex of Rabbit muscle pyruvate kinase with ADP and the phosphonate analogue of PEP mimicking the Michaelis complex.
Descriptor: (E)-2-METHYL-3-PHOSPHONOACRYLATE, ADENOSINE-5'-DIPHOSPHATE, ALANINE, ...
Authors:Holyoak, T, Fenton, A.W.
Deposit date:2022-11-16
Release date:2023-05-24
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:PYK-SubstitutionOME: an integrated database containing allosteric coupling, ligand affinity and mutational, structural, pathological, bioinformatic and computational information about pyruvate kinase isozymes.
Database (Oxford), 2023, 2023
5IPJ
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BU of 5ipj by Molmil
Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolopyrrolone inhibitor.
Descriptor: 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one, GLYCEROL, Serine/threonine-protein kinase pim-1
Authors:Mohr, C.
Deposit date:2016-03-09
Release date:2016-06-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery and Optimization of Quinazolinone-pyrrolopyrrolones as Potent and Orally Bioavailable Pan-Pim Kinase Inhibitors.
J.Med.Chem., 59, 2016
5EOL
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BU of 5eol by Molmil
Crystal structure of human Pim-1 kinase in complex with a macrocyclic quinoxaline-pyrrolodihydropiperidinone inhibitor
Descriptor: GLYCEROL, Serine/threonine-protein kinase pim-1, macrocyclic quinoxaline-pyrrolodihydropiperidinone
Authors:Mohr, C.
Deposit date:2015-11-10
Release date:2016-05-04
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and Optimization of Macrocyclic Quinoxaline-pyrrolo-dihydropiperidinones as Potent Pim-1/2 Kinase Inhibitors.
Acs Med.Chem.Lett., 7, 2016
7KQP
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BU of 7kqp by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form)
Descriptor: Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-11-17
Release date:2020-12-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (0.88 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
7KQW
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BU of 7kqw by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, methylated)
Descriptor: Non-structural protein 3
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-11-17
Release date:2020-12-09
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (0.93 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021

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