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4WD5
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BU of 4wd5 by Molmil
Crystal structure of EGFR 696-1022 T790M in complex with QL-X138
Descriptor: CHLORIDE ION, Epidermal growth factor receptor, N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide
Authors:Yun, C.H, Eck, M.J.
Deposit date:2014-09-07
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Crystal structure of EGFR 696-1022 T790M in complex with QL-X138
To Be Published
5WYM
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BU of 5wym by Molmil
Crystal structure of an anti-connexin26 scFv
Descriptor: anti-connexin26 scFv,Ig heavy chain,Linker,anti-connexin26 scFv,Ig light chain
Authors:Li, S, Xu, L.
Deposit date:2017-01-13
Release date:2018-01-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Design and Characterization of a Human Monoclonal Antibody that Modulates Mutant Connexin 26 Hemichannels Implicated in Deafness and Skin Disorders
Front Mol Neurosci, 10, 2017
7B0I
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BU of 7b0i by Molmil
Structure of a minimal SF3B core in complex with spliceostatin A (form II)
Descriptor: PHD finger-like domain-containing protein 5A, Splicing factor 3B subunit 1, Splicing factor 3B subunit 3,Splicing factor 3B subunit 3,Splicing factor 3B subunit 3, ...
Authors:Cretu, C, Pena, V.
Deposit date:2020-11-19
Release date:2021-08-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis of intron selection by U2 snRNP in the presence of covalent inhibitors.
Nat Commun, 12, 2021
5WZX
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BU of 5wzx by Molmil
Structural basis for a pentacyclic oleanane-type triterpenoid as a ligand of FXR
Descriptor: (4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, (R,R)-2,3-BUTANEDIOL, Bile acid receptor, ...
Authors:Lu, Y, Li, Y.
Deposit date:2017-01-19
Release date:2018-01-03
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Identification of an Oleanane-Type Triterpene Hedragonic Acid as a Novel Farnesoid X Receptor Ligand with Liver Protective Effects and Anti-inflammatory Activity
Mol. Pharmacol., 93, 2018
8ILX
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BU of 8ilx by Molmil
mCherry-LaM3 complex
Descriptor: LAM3, MCherry fluorescent protein
Authors:Liang, H, Liu, R, Ding, Y.
Deposit date:2023-03-05
Release date:2023-06-21
Method:X-RAY DIFFRACTION (3.29 Å)
Cite:Structural Insights into the Binding of Red Fluorescent Protein mCherry-Specific Nanobodies.
Int J Mol Sci, 24, 2023
8IM1
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BU of 8im1 by Molmil
mCherry-LaM1 complex
Descriptor: LaM1, MCherry fluorescent protein, SULFATE ION
Authors:Liang, H, Liu, R, Ding, Y.
Deposit date:2023-03-05
Release date:2023-06-21
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural Insights into the Binding of Red Fluorescent Protein mCherry-Specific Nanobodies.
Int J Mol Sci, 24, 2023
5IQV
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BU of 5iqv by Molmil
WelO5 bound to Fe, Cl, 2-oxoglutarate, 12-epifischerindole U, and nitric oxide
Descriptor: (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole, 2-OXOGLUTARIC ACID, CHLORIDE ION, ...
Authors:Mitchell, A.J, Boal, A.K.
Deposit date:2016-03-11
Release date:2016-06-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural basis for halogenation by iron- and 2-oxo-glutarate-dependent enzyme WelO5.
Nat.Chem.Biol., 12, 2016
5I0I
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BU of 5i0i by Molmil
Crystal structure of myosin X motor domain with 2IQ motifs in pre-powerstroke state
Descriptor: 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, Calmodulin, ...
Authors:Isabet, T, Sweeney, H.L, Houdusse, A.
Deposit date:2016-02-04
Release date:2016-09-07
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:The myosin X motor is optimized for movement on actin bundles.
Nat Commun, 7, 2016
3MEE
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BU of 3mee by Molmil
HIV-1 Reverse Transcriptase in Complex with TMC278
Descriptor: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ...
Authors:Lansdon, E.B.
Deposit date:2010-03-31
Release date:2010-05-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
3MEG
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BU of 3meg by Molmil
HIV-1 K103N Reverse Transcriptase in Complex with TMC278
Descriptor: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ...
Authors:Lansdon, E.B.
Deposit date:2010-03-31
Release date:2010-05-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
3MEC
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BU of 3mec by Molmil
HIV-1 Reverse Transcriptase in Complex with TMC125
Descriptor: 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, SULFATE ION, p51 Reverse transcriptase, ...
Authors:Lansdon, E.B.
Deposit date:2010-03-31
Release date:2010-05-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
8IH4
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BU of 8ih4 by Molmil
Crystal Structure of Intracellular B30.2 Domain of BTN2A2 Mutant
Descriptor: Butyrophilin subfamily 2 member A2
Authors:Yang, Y.Y, Yi, S.M, Zhang, M.T, Chen, C.C, Guo, R.T, Zhang, Y.H.
Deposit date:2023-02-22
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8IGT
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BU of 8igt by Molmil
Crystal Structure of Intracellular B30.2 Domain of BTN2A1
Descriptor: Butyrophilin subfamily 2 member A1, ZINC ION
Authors:Yuan, L.J, Yang, Y.Y, Li, X, Cai, N.N, Chen, C.C, Guo, R.T, Zhang, Y.H.
Deposit date:2023-02-21
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
7O52
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BU of 7o52 by Molmil
CD22 d6-d7 in complex with Fab m971
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CD22 d6-d7 Ig domains, GLYCEROL, ...
Authors:Ereno-Orbea, J, Sicard, T, Julien, J.P.
Deposit date:2021-04-07
Release date:2021-07-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Structural details of monoclonal antibody m971 recognition of the membrane-proximal domain of CD22.
J.Biol.Chem., 297, 2021
7O4Y
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BU of 7o4y by Molmil
m971 Fab in complex with anti-Kappa VHH domain
Descriptor: Anti-Kappa VHH domain, m971 Fab heavy chain, m971 Fab light chain
Authors:Ereno-Orbea, J, Sicard, T, Julien, J.P.
Deposit date:2021-04-07
Release date:2021-07-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural details of monoclonal antibody m971 recognition of the membrane-proximal domain of CD22.
J.Biol.Chem., 297, 2021
7OPI
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BU of 7opi by Molmil
Structure of a minimal SF3B core in complex with the inactive modulator spliceostatin E (form I)
Descriptor: PHD finger-like domain-containing protein 5A, Spliceostatin E (form I), Splicing factor 3B subunit 1, ...
Authors:Cretu, C, Pena, V.
Deposit date:2021-05-31
Release date:2021-08-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural basis of intron selection by U2 snRNP in the presence of covalent inhibitors.
Nat Commun, 12, 2021
7ONB
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BU of 7onb by Molmil
Structure of the U2 5' module of the A3'-SSA complex
Descriptor: MINX, PHD finger-like domain-containing protein 5A, RNU2, ...
Authors:Cretu, C, Pena, V.
Deposit date:2021-05-25
Release date:2021-08-04
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural basis of intron selection by U2 snRNP in the presence of covalent inhibitors.
Nat Commun, 12, 2021
7OMF
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BU of 7omf by Molmil
Structure of a minimal SF3B core in complex with sudemycin D6 (form I)
Descriptor: PHD finger-like domain-containing protein 5A, Splicing factor 3B subunit 1, Splicing factor 3B subunit 3, ...
Authors:Cretu, C, Pena, V.
Deposit date:2021-05-21
Release date:2021-08-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis of intron selection by U2 snRNP in the presence of covalent inhibitors.
Nat Commun, 12, 2021
6DQ6
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BU of 6dq6 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N44 i.e. 3-((2-(pyridin-2-yl)-6-(4-(vinylsulfonyl)-1,4-diazepan-1-yl)pyrimidin-4-yl)amino)propanoic acid
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, Linked KDM5A Jmj Domain, ...
Authors:Horton, J.R, Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.587 Å)
Cite:Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQF
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BU of 6dqf by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N68 i.e. 2-(1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)thieno[3,2-b]pyridine-7-carboxylic acid
Descriptor: 2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid, Linked KDM5A Jmj Domain, MANGANESE (II) ION
Authors:Horton, J.R, Cheng, X.
Deposit date:2018-06-10
Release date:2019-06-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.688 Å)
Cite:To be determined
To Be Published
6DQA
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BU of 6dqa by Molmil
Linked KDM5A JMJ Domain Bound to Inhibitor N70 i.e.[2-((3-aminophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid]
Descriptor: 1,2-ETHANEDIOL, 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ...
Authors:Horton, J.R, Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.888 Å)
Cite:Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQC
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BU of 6dqc by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N50 i.e. 2-(4-((2-(dimethylamino)ethyl)(ethyl)carbamoyl)-5-(4-methoxyphenyl)-1H-pyrazol-1-yl)isonicotinic acid
Descriptor: 2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Horton, J.R, Cheng, X.
Deposit date:2018-06-10
Release date:2019-06-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.755 Å)
Cite:To be determined
To Be Published
6DQ7
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BU of 6dq7 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE POTENTIAL HYDROLYSIS PRODUCT OF INHIBITOR N45 i.e. 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, Linked KDM5A Jmj Domain, ...
Authors:Horton, J.R, Cheng, X.
Deposit date:2018-06-10
Release date:2019-06-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.852 Å)
Cite:Structure-based Engineering of Reversible Covalent Inhibitors Against Histone Lysine Demethylase 5A
To Be Published
6DQD
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BU of 6dqd by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N53 i.e. 2-(5-([1,1'-biphenyl]-3-yl)-4-(1-(2-(piperidin-1-yl)ethoxy)ethyl)-1H-pyrazol-1-yl)isonicotinic acid
Descriptor: 2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Horton, J.R, Cheng, X.
Deposit date:2018-06-10
Release date:2019-06-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.987 Å)
Cite:To be determined
To Be Published
6DQ5
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BU of 6dq5 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N43 i.e. 3-((6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
Descriptor: Linked KDM5A Jmj Domain, MANGANESE (II) ION, N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine
Authors:Horton, J.R, Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018

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