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4D8N
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BU of 4d8n by Molmil
Human Kallikrein 6 Inhibitors with a para-Amidobenzylanmine P1 Group Carry a High Binding Efficiency
Descriptor: 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium, Kallikrein-6
Authors:Chen, X, Xia, T, Wang, R.
Deposit date:2012-01-11
Release date:2012-03-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Human kallikrein 6 inhibitors with a para-amidobenzylanmine P1 group identified through virtual screening.
Bioorg.Med.Chem.Lett., 22, 2012
7WUH
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BU of 7wuh by Molmil
SARS-CoV-2 Spike in complex with Fab of m31A7
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Chen, X, Wu, Y.-M.
Deposit date:2022-02-08
Release date:2022-03-23
Last modified:2022-07-06
Method:ELECTRON MICROSCOPY (4.7 Å)
Cite:Vaccination with SARS-CoV-2 spike protein lacking glycan shields elicits enhanced protective responses in animal models.
Sci Transl Med, 14, 2022
7CK9
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BU of 7ck9 by Molmil
Crystal structure of Doxorubicin loaded human ferritin heavy chain
Descriptor: CHLORIDE ION, Ferritin heavy chain, GLYCEROL, ...
Authors:Chen, X, Jiang, B, Yan, X, Fan, K.
Deposit date:2020-07-16
Release date:2021-05-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:A natural drug entry channel in the ferritin nanocage.
Nano Today, 35, 2020
7CK8
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BU of 7ck8 by Molmil
Crystal structure of human ferritin heavy chain mutant C90S/C102S/C130S
Descriptor: CHLORIDE ION, FE (III) ION, Ferritin heavy chain, ...
Authors:Chen, X, Jiang, B, Yan, X, Fan, K.
Deposit date:2020-07-16
Release date:2021-05-26
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A natural drug entry channel in the ferritin nanocage.
Nano Today, 35, 2020
6CIJ
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BU of 6cij by Molmil
Cryo-EM structure of mouse RAG1/2 HFC complex containing partial HMGB1 linker(3.9 A)
Descriptor: CALCIUM ION, DNA (30-MER), DNA (41-MER), ...
Authors:Chen, X, Kim, M, Chuenchor, W, Cui, Y, Zhang, X, Zhou, Z.H, Gellert, M, Yang, W.
Deposit date:2018-02-24
Release date:2018-04-25
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Cracking the DNA Code for V(D)J Recombination.
Mol. Cell, 70, 2018
6CG0
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BU of 6cg0 by Molmil
Cryo-EM structure of mouse RAG1/2 HFC complex (3.17 A)
Descriptor: CALCIUM ION, DNA (30-MER), DNA (41-MER), ...
Authors:Chen, X, Kim, M, Chuenchor, W, Cui, Y, Zhang, X, Zhou, Z.H, Gellert, M, Yang, W.
Deposit date:2018-02-19
Release date:2018-04-25
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (3.17 Å)
Cite:Cracking the DNA Code for V(D)J Recombination.
Mol. Cell, 70, 2018
7F5F
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BU of 7f5f by Molmil
SARS-CoV-2 ORF8 S84
Descriptor: CALCIUM ION, ORF8 protein
Authors:Chen, S, Zhou, Z, Chen, X.
Deposit date:2021-06-22
Release date:2022-01-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Crystal Structures of Bat and Human Coronavirus ORF8 Protein Ig-Like Domain Provide Insights Into the Diversity of Immune Responses.
Front Immunol, 12, 2021
7JKS
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BU of 7jks by Molmil
Crystal structure of vaccine-elicited broadly neutralizing VRC01-class antibody 2411a in complex with HIV-1 gp120 core
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 gp120 core, The heavy chain of antibody 2411a, ...
Authors:Zhou, T, Chen, X, Kwong, P.D, Mascola, J.R.
Deposit date:2020-07-28
Release date:2021-06-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.45 Å)
Cite:Vaccination induces maturation in a mouse model of diverse unmutated VRC01-class precursors to HIV-neutralizing antibodies with >50% breadth.
Immunity, 54, 2021
7JKT
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BU of 7jkt by Molmil
Crystal structure of vaccine-elicited broadly neutralizing VRC01-class antibody 2413a in complex with HIV-1 gp120 core
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core from strain d45-01dG5, ...
Authors:Zhou, T, Chen, X, Kwong, P.D, Mascola, J.R.
Deposit date:2020-07-28
Release date:2021-06-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Vaccination induces maturation in a mouse model of diverse unmutated VRC01-class precursors to HIV-neutralizing antibodies with >50% breadth.
Immunity, 54, 2021
7BTK
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BU of 7btk by Molmil
E.coli beta-galactosidase (E537Q) in complex with fluorescent probe KSA01
Descriptor: 4-[[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]methyl]benzoic acid, Beta-galactosidase, DIMETHYL SULFOXIDE, ...
Authors:Chen, X, Hu, Y.L, Liu, Q.M, Gao, Y, Yuan, R, Guo, Y.
Deposit date:2020-04-01
Release date:2021-03-03
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Two-Dimensional Design Strategy to Construct Smart Fluorescent Probes for the Precise Tracking of Senescence.
Angew.Chem.Int.Ed.Engl., 60, 2021
7BRS
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BU of 7brs by Molmil
E.coli beta-galactosidase (E537Q) in complex with fluorescent probe KSA02
Descriptor: 8-[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid, Beta-galactosidase, DIMETHYL SULFOXIDE, ...
Authors:Chen, X, Hu, Y.L, Gao, Y, Yuan, R, Guo, Y.
Deposit date:2020-03-30
Release date:2021-03-03
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Two-Dimensional Design Strategy to Construct Smart Fluorescent Probes for the Precise Tracking of Senescence.
Angew.Chem.Int.Ed.Engl., 60, 2021
2N3T
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BU of 2n3t by Molmil
Solution structure of the Rpn1 substrate receptor site toroid 1 (T1)
Descriptor: 26S proteasome regulatory subunit RPN1
Authors:Chen, X, Walters, K.J.
Deposit date:2015-06-10
Release date:2016-02-24
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Rpn1 provides adjacent receptor sites for substrate binding and deubiquitination by the proteasome.
Science, 351, 2016
2N3W
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BU of 2n3w by Molmil
Solution structure of the Rpn1 T1 site with K48-linked diubiquitin in the contracted binding mode
Descriptor: 26S proteasome regulatory subunit RPN1, Ubiquitin-60S ribosomal protein L40
Authors:Chen, X, Walters, K.J.
Deposit date:2015-06-10
Release date:2016-02-24
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Rpn1 provides adjacent receptor sites for substrate binding and deubiquitination by the proteasome.
Science, 351, 2016
2N3U
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BU of 2n3u by Molmil
Solution structure of the Rpn1 T1 site engaging two monoubiquitin molecules
Descriptor: 26S proteasome regulatory subunit RPN1, Ubiquitin-60S ribosomal protein L40
Authors:Chen, X, Walters, K.J.
Deposit date:2015-06-10
Release date:2016-02-24
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Rpn1 provides adjacent receptor sites for substrate binding and deubiquitination by the proteasome.
Science, 351, 2016
2N3V
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BU of 2n3v by Molmil
Solution structure of the Rpn1 T1 site with K48-linked diubiquitin in the extended binding mode
Descriptor: 26S proteasome regulatory subunit RPN1, Ubiquitin-60S ribosomal protein L40
Authors:Chen, X, Walters, K.J.
Deposit date:2015-06-10
Release date:2016-02-24
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Rpn1 provides adjacent receptor sites for substrate binding and deubiquitination by the proteasome.
Science, 351, 2016
6BVH
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BU of 6bvh by Molmil
Trypsin complexed with a modified sunflower trypsin inhibitor, SFTI-TCTR(N12,N14)
Descriptor: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
Authors:Riley, B.T, Chen, X.
Deposit date:2017-12-13
Release date:2018-12-19
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (1.927 Å)
Cite:Potent, multi-target serine protease inhibition achieved by a simplified beta-sheet motif.
PLoS ONE, 14, 2019
6DUP
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BU of 6dup by Molmil
CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7
Descriptor: (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one, Nuclear receptor subfamily 1 group I member 2
Authors:Chen, X, Zhang, Y, Mclean, L.R.
Deposit date:2018-06-21
Release date:2018-08-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators.
Bioorg. Med. Chem. Lett., 28, 2018
7F4G
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BU of 7f4g by Molmil
Structure of RPAP2-bound RNA polymerase II
Descriptor: DNA-directed RNA polymerase II subunit E, DNA-directed RNA polymerase II subunit F, DNA-directed RNA polymerase II subunit RPB3, ...
Authors:Chen, X, Qi, Y, Wang, X, Li, J, Zhao, D, Xu, Y.
Deposit date:2021-06-18
Release date:2021-07-07
Last modified:2022-07-20
Method:ELECTRON MICROSCOPY (2.78 Å)
Cite:RPAP2 regulates a transcription initiation checkpoint by inhibiting assembly of pre-initiation complex.
Cell Rep, 39, 2022
6JPE
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BU of 6jpe by Molmil
Crystal structure of FGFR4 kinase domain with irreversible inhibitor 1
Descriptor: Fibroblast growth factor receptor 4, N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide, SULFATE ION
Authors:Chen, X, Dai, S, Zhou, Z, Chen, Y.
Deposit date:2019-03-26
Release date:2020-05-06
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:Development of a Potent and Specific FGFR4 Inhibitor for the Treatment of Hepatocellular Carcinoma.
J.Med.Chem., 63, 2020
5MHT
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BU of 5mht by Molmil
TERNARY STRUCTURE OF HHAI METHYLTRANSFERASE WITH HEMIMETHYLATED DNA AND ADOHCY
Descriptor: DNA (5'-D(*CP*CP*AP*TP*GP*(5CM)P*GP*CP*TP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*AP*GP*CP*GP*CP*AP*TP*GP*G)-3'), PROTEIN (HHAI METHYLTRANSFERASE), ...
Authors:Cheng, X.
Deposit date:1996-10-22
Release date:1997-07-23
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:A structural basis for the preferential binding of hemimethylated DNA by HhaI DNA methyltransferase.
J.Mol.Biol., 263, 1996
6KUZ
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BU of 6kuz by Molmil
E.coli beta-galactosidase (E537Q) in complex with fluorescent probe KSL01
Descriptor: 3-(1,3-benzothiazol-2-yl)-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methoxy]-5-methyl-benzaldehyde, Beta-galactosidase, DIMETHYL SULFOXIDE, ...
Authors:Chen, X, Hu, Y.L, Li, X.K, Guo, Y, Li, J.
Deposit date:2019-09-03
Release date:2020-07-08
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:First-generation species-selective chemical probes for fluorescence imaging of human senescence-associated beta-galactosidase.
Chem Sci, 11, 2020
8KFD
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BU of 8kfd by Molmil
Ferritin drug carrier(FDC) for encapsulated platinum (IV) prodrug for esophageal squamous cell carcinoma targeted therapy
Descriptor: CALCIUM ION, CHLORIDE ION, Ferritin heavy chain, ...
Authors:Chen, X.
Deposit date:2023-08-15
Release date:2024-05-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Ferritin drug carrier(FDC) for encapsulated platinum (IV) prodrug for esophageal squamous cell carcinoma targeted therapy
To Be Published
6IHH
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BU of 6ihh by Molmil
Crystal structure of RasADH F12 from Ralstonia.sp in complex with NADPH and A6O
Descriptor: (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one, Alclohol dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Zhang, H.L, Chen, X, Liu, W.D, Wu, Q.Q, Zhu, D.M.
Deposit date:2018-09-30
Release date:2019-10-02
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Efficient reductive desymmetrization of bulky 1,3-cyclodiketones enabled by structure-guided directed evolution of a carbonyl reductase.
Nat Catal, 2, 2019
8GS5
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BU of 8gs5 by Molmil
Crystal structure of a constitutively active mutant of human IDH3 holoenzyme in apo form
Descriptor: Isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial, Isocitrate dehydrogenase [NAD] subunit gamma, ...
Authors:Sun, P, Chen, X, Ding, J.
Deposit date:2022-09-04
Release date:2022-11-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (4.486 Å)
Cite:Structures of a constitutively active mutant of human IDH3 reveal new insights into the mechanisms of allosteric activation and the catalytic reaction.
J.Biol.Chem., 298, 2022
8GRG
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BU of 8grg by Molmil
Crystal structure of a constitutively active mutant of the alpha gamma heterodimer of human IDH3
Descriptor: Human IDH3 alpha subunit, Isocitrate dehydrogenase [NAD] subunit gamma, mitochondrial
Authors:Sun, P, Chen, X, Ding, J.
Deposit date:2022-09-01
Release date:2022-11-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.699 Å)
Cite:Structures of a constitutively active mutant of human IDH3 reveal new insights into the mechanisms of allosteric activation and the catalytic reaction.
J.Biol.Chem., 298, 2022

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