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6EW7
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BU of 6ew7 by Molmil
Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand
分子名称: 2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid, B-cell lymphoma 6 protein, CHLORIDE ION
著者Robb, G, Ferguson, A, Hargreaves, D.
登録日2017-11-03
公開日2018-10-24
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.
ACS Chem. Biol., 13, 2018
6EW6
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BU of 6ew6 by Molmil
Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand
分子名称: B-cell lymphoma 6 protein, ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
著者Robb, G, Ferguson, A, Hargreaves, D.
登録日2017-11-03
公開日2018-10-24
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.
ACS Chem. Biol., 13, 2018
6SFC
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BU of 6sfc by Molmil
EED in complex with a methyl-thiazole
分子名称: CALCIUM ION, N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ...
著者Read, J.A.
登録日2019-08-01
公開日2019-09-25
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Rapid Identification of Novel Allosteric PRC2 Inhibitors.
Acs Chem.Biol., 14, 2019
6SFB
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BU of 6sfb by Molmil
EED in complex with a triazolopyrimidine
分子名称: GLYCEROL, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, Polycomb protein EED
著者Read, J.A.
登録日2019-08-01
公開日2019-09-25
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Rapid Identification of Novel Allosteric PRC2 Inhibitors.
Acs Chem.Biol., 14, 2019
6QB6
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BU of 6qb6 by Molmil
Mcl1 in complex with a Fab
分子名称: Fab Heavy Chain, Fab Light Chain, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Hargreaves, D.
登録日2018-12-20
公開日2019-11-06
最終更新日2019-11-13
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
6QB3
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BU of 6qb3 by Molmil
Apo Mcl1 in a complex with a scFv
分子名称: Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55
著者Kazmirski, S, Hargreaves, D.
登録日2018-12-20
公開日2019-11-06
最終更新日2019-11-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
6QB4
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BU of 6qb4 by Molmil
Mcl1-scFv complex with an indole acid inhibitor
分子名称: 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55
著者Hargreaves, D.
登録日2018-12-20
公開日2019-11-06
最終更新日2019-11-13
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
6QB9
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BU of 6qb9 by Molmil
Structure of an anti-Mcl1 scFv
分子名称: L(+)-TARTARIC ACID, scFv55
著者Hargreaves, D.
登録日2018-12-20
公開日2019-11-06
最終更新日2019-11-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
6QBC
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BU of 6qbc by Molmil
structure of anti-Mcl1 Fab
分子名称: Anti-Mcl1 Fab Heavy Chain, Anti-Mcl1 Fab Light Chain
著者Luptak, J.
登録日2018-12-20
公開日2019-11-06
最終更新日2019-11-13
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
6QF9
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BU of 6qf9 by Molmil
Structure of an anti-Mcl1 scFv
分子名称: scFv
著者Luptak, J.
登録日2019-01-09
公開日2019-11-06
最終更新日2019-11-13
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
6QFC
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BU of 6qfc by Molmil
Structure of an anti-Mcl1 scFv
分子名称: DIMETHYL SULFOXIDE, Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55
著者Luptak, J.
登録日2019-01-09
公開日2019-11-06
最終更新日2019-11-13
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
3U2D
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BU of 3u2d by Molmil
S. aureus GyrB ATPase domain in complex with small molecule inhibitor
分子名称: 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide, DNA gyrase subunit B, MAGNESIUM ION
著者Boriack-Sjodin, P.A, Prince, D.B, Eakin, A.E, Sherer, B.A.
登録日2011-10-03
公開日2012-01-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents.
Antimicrob.Agents Chemother., 56, 2012
3U2K
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BU of 3u2k by Molmil
S. aureus GyrB ATPase domain in complex with a small molecule inhibitor
分子名称: 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide, DNA gyrase subunit B, MAGNESIUM ION
著者Boriack-Sjodin, P.A, Prince, D.B, Eakin, A.E, Sherer, B.A.
登録日2011-10-03
公開日2012-01-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents.
Antimicrob.Agents Chemother., 56, 2012
5VFD
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BU of 5vfd by Molmil
Diazabicyclooctenone ETX2514 bound to Class D beta lactamase OXA-24 from A. baumannii
分子名称: (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide, (2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide, Beta-lactamase, ...
著者Olivier, N.B, Lahiri, S.
登録日2017-04-07
公開日2017-06-07
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献ETX2514 is a broad-spectrum beta-lactamase inhibitor for the treatment of drug-resistant Gram-negative bacteria including Acinetobacter baumannii.
Nat Microbiol, 2, 2017
7S4E
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BU of 7s4e by Molmil
Crystal Structure of ligand ACBi1 in complex with bromodomain of human Smarca2 and pVHL:ElonginC:ElonginB complex
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Elongin-B, ...
著者MacPherson, D.J, Sherman, W.
登録日2021-09-08
公開日2022-10-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry.
Nat Commun, 13, 2022
4RAX
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BU of 4rax by Molmil
A regulatory domain of an ion channel
分子名称: Piezo-type mechanosensitive ion channel component 1
著者Ge, J, Yang, M.
登録日2014-09-11
公開日2015-09-23
最終更新日2018-04-18
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Architecture of the mammalian mechanosensitive Piezo1 channel.
Nature, 527, 2015
4U3B
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BU of 4u3b by Molmil
LpxC from A.Aaeolicus in complex with the MMP inhibitor 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]tetrahydropyran-4-carbohydroxamic acid - compound 2
分子名称: 4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide, CHLORIDE ION, IMIDAZOLE, ...
著者Olivier, N.B.
登録日2014-07-19
公開日2014-10-01
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Synthesis, Structure, and SAR of Tetrahydropyran-Based LpxC Inhibitors.
Acs Med.Chem.Lett., 5, 2014
4U3D
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BU of 4u3d by Molmil
LpxC from A.Aaeolicus in complex with 4-[[4-[2-[4-(morpholinomethyl)phenyl]ethynyl]phenoxy]methyl]tetrahydropyran-4-carbohydroxamic acid (compound 9)
分子名称: CHLORIDE ION, IMIDAZOLE, N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide, ...
著者Olivier, N.B.
登録日2014-07-19
公開日2014-10-01
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Synthesis, Structure, and SAR of Tetrahydropyran-Based LpxC Inhibitors.
Acs Med.Chem.Lett., 5, 2014
3TWD
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BU of 3twd by Molmil
glmuC1 in complex with an antibacterial inhibitor
分子名称: 4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid, Bifunctional protein glmU, SULFATE ION
著者Lahiri, S, Otterbein, L.
登録日2011-09-21
公開日2011-10-19
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献In Vitro Validation of Acetyltransferase Activity of GlmU as an Antibacterial Target in Haemophilus influenzae.
J.Biol.Chem., 286, 2011
3UQ8
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BU of 3uq8 by Molmil
Structure of adenylation domain of Haemophilus influenzae DNA ligases bound to NAD+ in adenylated state.
分子名称: ADENOSINE MONOPHOSPHATE, DNA ligase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Lahiri, S.D.
登録日2011-11-19
公開日2012-01-25
最終更新日2014-11-12
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure Guided Understanding of NAD(+) Recognition in Bacterial DNA Ligases.
Acs Chem.Biol., 7, 2012
5XLP
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BU of 5xlp by Molmil
Anti-CRISPR proteins AcrF1/2 bound to Csy surveillance complex with a 20nt spacer crRNA backbone region
分子名称: CRISPR-associated protein Csy3, Uncharacterized protein AcrF1, crRNA with 20nt spacer sequence
著者Peng, R, Shi, Y, Gao, G.F.
登録日2017-05-11
公開日2018-01-10
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (4.2 Å)
主引用文献Alternate binding modes of anti-CRISPR viral suppressors AcrF1/2 to Csy surveillance complex revealed by cryo-EM structures.
Cell Res., 27, 2017
5XLO
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BU of 5xlo by Molmil
Anti-CRISPR proteins AcrF1/2 bound to Csy surveillance complex with a 32nt spacer crRNA backbone region
分子名称: CRISPR-associated protein Csy3, Uncharacterized protein AcrF1, crRNA with 32nt spacer sequence
著者Peng, R, Shi, Y, Gao, G.F.
登録日2017-05-11
公開日2018-01-10
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (3.8 Å)
主引用文献Alternate binding modes of anti-CRISPR viral suppressors AcrF1/2 to Csy surveillance complex revealed by cryo-EM structures.
Cell Res., 27, 2017
7BP3
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BU of 7bp3 by Molmil
Cryo-EM structure of the human MCT2
分子名称: Monocarboxylate transporter 2
著者Zhang, B, Jin, Q, Zhang, X, Guo, J, Ye, S.
登録日2020-03-21
公開日2020-06-03
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (3.8 Å)
主引用文献Cooperative transport mechanism of human monocarboxylate transporter 2.
Nat Commun, 11, 2020
6B3E
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BU of 6b3e by Molmil
Crystal structure of human CDK12/CyclinK in complex with an inhibitor
分子名称: 1,2-ETHANEDIOL, 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol, Cyclin-K, ...
著者Ferguson, A.D.
登録日2017-09-21
公開日2017-12-27
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.06 Å)
主引用文献Structure-Based Design of Selective Noncovalent CDK12 Inhibitors.
ChemMedChem, 13, 2018
4P71
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BU of 4p71 by Molmil
Apo PheRS from P. aeuriginosa
分子名称: Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit
著者Ferguson, A.D.
登録日2014-03-25
公開日2014-06-25
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014

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