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8DMM
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BU of 8dmm by Molmil
Structure of the vanadate-trapped MsbA bound to KDL
Descriptor: (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, ADP ORTHOVANADATE, ATP-binding transport protein MsbA
Authors:Liu, C, Lyu, J, Laganowsky, A.D, Zhao, M.
Deposit date:2022-07-08
Release date:2022-12-14
Method:ELECTRON MICROSCOPY (3.47 Å)
Cite:Structural basis for lipid and copper regulation of the ABC transporter MsbA.
Nat Commun, 13, 2022
8DMO
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BU of 8dmo by Molmil
Structure of open, inward-facing MsbA from E. coli
Descriptor: ATP-binding transport protein MsbA
Authors:Liu, C, Lyu, J, Laganowsky, A.D, Zhao, M.
Deposit date:2022-07-08
Release date:2022-12-14
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Structural basis for lipid and copper regulation of the ABC transporter MsbA.
Nat Commun, 13, 2022
8DHY
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BU of 8dhy by Molmil
N-terminal fragment of MsbA fused to GFP in complex with copper(II)
Descriptor: COPPER (II) ION, Fusion protein of MsbA N-terminal fragment and GFP,Green fluorescent protein
Authors:Schrecke, S.R, Zhang, T, Lyu, J, Laganowsky, A.
Deposit date:2022-06-28
Release date:2022-12-07
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural basis for lipid and copper regulation of the ABC transporter MsbA.
Nat Commun, 13, 2022
5GRJ
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BU of 5grj by Molmil
Crystal structure of human PD-L1 with monoclonal antibody avelumab
Descriptor: Programmed cell death 1 ligand 1, avelumab H chain, avelumab L chain
Authors:Liu, K, Tan, S, Chai, Y, Chen, D, Song, H, Zhang, C.W.-H, Shi, Y, Liu, J, Tan, W, Lyu, J, Gao, S, Yan, J, Qi, J, Gao, G.F.
Deposit date:2016-08-11
Release date:2016-11-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.206 Å)
Cite:Structural basis of anti-PD-L1 monoclonal antibody avelumab for tumor therapy.
Cell Res., 27, 2017
6DPX
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BU of 6dpx by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
Descriptor: (3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid, Beta-lactamase
Authors:Singh, I.
Deposit date:2018-06-09
Release date:2018-07-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
6DPZ
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BU of 6dpz by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
Descriptor: (1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid, Beta-lactamase
Authors:Singh, I.
Deposit date:2018-06-09
Release date:2018-07-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
6DPT
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BU of 6dpt by Molmil
X-ray crystal structure of AmpC beta-lactamase with nanomolar inhibitor
Descriptor: 3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide, Beta-lactamase
Authors:Singh, I.
Deposit date:2018-06-09
Release date:2018-07-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
6DPY
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BU of 6dpy by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
Descriptor: 4-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid, Beta-lactamase
Authors:Singh, I.
Deposit date:2018-06-09
Release date:2018-07-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
6E83
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BU of 6e83 by Molmil
Solution structure of ZZZ3 ZZ domain in complex with histone H3 tail
Descriptor: Histone H3, ZINC ION, ZZ-type zinc finger-containing protein 3
Authors:Zhang, Y, Kutateladze, T.G.
Deposit date:2018-07-27
Release date:2018-09-19
Last modified:2018-10-03
Method:SOLUTION NMR
Cite:The ZZ-type zinc finger of ZZZ3 modulates the ATAC complex-mediated histone acetylation and gene activation.
Nat Commun, 9, 2018
8ILE
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BU of 8ile by Molmil
The crystal structure of dGTPalphaSe-Rp:DNApre-II:Pol X substrate ternary complex
Descriptor: DNA (5'-D(*CP*TP*GP*GP*AP*TP*CP*CP*A)-3'), MANGANESE (II) ION, Repair DNA polymerase X, ...
Authors:Qin, T, Gan, J.H, Huang, Z.
Deposit date:2023-03-03
Release date:2024-01-10
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom.
Int J Mol Sci, 24, 2023
8ILD
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BU of 8ild by Molmil
The crystal structure of native dGTP:DNApre-I:Pol X substrate ternary complex
Descriptor: DNA (5'-D(*CP*AP*GP*GP*AP*TP*CP*CP*T)-3'), GUANOSINE-5'-TRIPHOSPHATE, MANGANESE (II) ION, ...
Authors:Qin, T, Chen, Y.Q, Gan, J.H, Huang, Z.
Deposit date:2023-03-03
Release date:2024-01-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom.
Int J Mol Sci, 24, 2023
8ILI
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BU of 8ili by Molmil
The crystal structure of dG(Se-Rp)-DNA:Pol X product binary complex
Descriptor: DNA (5'-D(*CP*GP*GP*AP*TP*CP*CP*(7S8))-3'), MAGNESIUM ION, Repair DNA polymerase X, ...
Authors:Qin, T, Gan, J.H, Huang, Z.
Deposit date:2023-03-03
Release date:2024-01-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom.
Int J Mol Sci, 24, 2023
8ILH
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BU of 8ilh by Molmil
The crystal structure of dG(Se-Sp)-DNA:Pol X product binary complex
Descriptor: 2'-DEOXYGUANOSINE-5'-MONOSELENOPHOSPHATE, DNA (5'-D(*CP*GP*GP*AP*TP*CP*C)-3'), MAGNESIUM ION, ...
Authors:Qin, T, Gan, J.H, Huang, Z.
Deposit date:2023-03-03
Release date:2024-01-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom.
Int J Mol Sci, 24, 2023
8ILF
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BU of 8ilf by Molmil
The crystal structure of dGTPalphaSe-Sp:DNApre-II:Pol X substrate ternary complex
Descriptor: DNA (5'-D(*CP*TP*GP*GP*AP*TP*CP*CP*A)-3'), MANGANESE (II) ION, Repair DNA polymerase X, ...
Authors:Qin, T, Zhao, Q.W, Gan, J.H, Huang, Z.
Deposit date:2023-03-03
Release date:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom.
Int J Mol Sci, 24, 2023
8ILG
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BU of 8ilg by Molmil
The crystal structure of dG-DNA:Pol X product binary complex
Descriptor: DNA (5'-D(*CP*GP*GP*AP*TP*CP*CP*G)-3'), FORMIC ACID, MANGANESE (II) ION, ...
Authors:Qin, T, Gan, J.H, Huang, Z.
Deposit date:2023-03-03
Release date:2024-01-17
Method:X-RAY DIFFRACTION (1.805 Å)
Cite:Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom.
Int J Mol Sci, 24, 2023
8DIB
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BU of 8dib by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DII
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BU of 8dii by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: (2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide, 3C-like proteinase nsp5
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIH
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BU of 8dih by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIE
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BU of 8die by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIF
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BU of 8dif by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIG
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BU of 8dig by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: (3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIC
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BU of 8dic by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DID
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BU of 8did by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-07-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
5TRL
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BU of 5trl by Molmil
Crystal structure of human GCN5 histone acetyltransferase domain
Descriptor: Histone acetyltransferase KAT2A, SUCCINYL-COENZYME A
Authors:Guo, Y.R, Tao, Y.J.
Deposit date:2016-10-26
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.299 Å)
Cite:KAT2A coupled with the alpha-KGDH complex acts as a histone H3 succinyltransferase.
Nature, 552, 2017
5TRM
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BU of 5trm by Molmil
Crystal structure of human GCN5 histone acetyltransferase domain
Descriptor: Histone acetyltransferase KAT2A
Authors:Guo, Y.R, Tao, Y.J.
Deposit date:2016-10-26
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:KAT2A coupled with the alpha-KGDH complex acts as a histone H3 succinyltransferase.
Nature, 552, 2017

 

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