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7PID
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BU of 7pid by Molmil
Protein kinase A catalytic subunit in complex with PKI5-24 and EN060
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Glinca, S, Mueller, J.M, Ruf, M, Merkl, S.
Deposit date:2021-08-19
Release date:2022-09-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.496 Å)
Cite:Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
7PIE
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BU of 7pie by Molmil
Protein kinase A catalytic subunit in complex with PKI5-24 and EN068
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Glinca, S, Mueller, J.M, Ruf, M, Merkl, S.
Deposit date:2021-08-19
Release date:2022-09-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.427 Å)
Cite:Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
7PIF
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BU of 7pif by Molmil
Protein kinase A catalytic subunit in complex with PKI5-24 and EN086
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile, CHLORIDE ION, ...
Authors:Glinca, S, Mueller, J.M, Ruf, M, Merkl, S.
Deposit date:2021-08-19
Release date:2022-09-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.395 Å)
Cite:Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
7PIH
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BU of 7pih by Molmil
Protein kinase A catalytic subunit in complex with PKI5-24 and EN093
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one, CHLORIDE ION, ...
Authors:Glinca, S, Mueller, J.M, Ruf, M, Merkl, S.
Deposit date:2021-08-19
Release date:2022-09-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.374 Å)
Cite:Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
7PIG
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BU of 7pig by Molmil
Protein kinase A catalytic subunit in complex with PKI5-24 and EN088
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Glinca, S, Mueller, J.M, Ruf, M, Merkl, S.
Deposit date:2021-08-19
Release date:2022-09-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.553 Å)
Cite:Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
7PNS
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BU of 7pns by Molmil
Protein kinase A catalytic subunit in complex with PKI5-24 and EN081
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Glinca, S, Mueller, J.M, Ruf, M, Merkl, S.
Deposit date:2021-09-07
Release date:2022-09-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.855 Å)
Cite:Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
6SKE
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BU of 6ske by Molmil
Teneurin 2 in complex with Latrophilin 2 Lec domain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Adhesion G protein-coupled receptor L2, ...
Authors:Shahin, M, Jackson, V.A, Carrasquero, M, Lowe, E, Seiradake, E.
Deposit date:2019-08-15
Release date:2020-02-12
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3.62 Å)
Cite:Structural Basis of Teneurin-Latrophilin Interaction in Repulsive Guidance of Migrating Neurons.
Cell, 180, 2020
2NA4
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BU of 2na4 by Molmil
Curli secretion specificity factor CsgE W48A/F79A mutant
Descriptor: Curli production assembly/transport component CsgE
Authors:Shu, Q, Krezel, A.M, Frieden, C.
Deposit date:2015-12-21
Release date:2016-06-15
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Solution NMR structure of CsgE: Structural insights into a chaperone and regulator protein important for functional amyloid formation.
Proc.Natl.Acad.Sci.USA, 113, 2016
7S25
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BU of 7s25 by Molmil
ROCK1 IN COMPLEX WITH LIGAND G4998
Descriptor: 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide, CHLORIDE ION, Rho-associated protein kinase 1
Authors:Ganichkin, O, Harris, S.F, Steinbacher, S.
Deposit date:2021-09-03
Release date:2022-10-05
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.337 Å)
Cite:Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors.
Nat Commun, 13, 2022
7S26
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BU of 7s26 by Molmil
ROCK1 IN COMPLEX WITH LIGAND G5018
Descriptor: 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Rho-associated protein kinase 1
Authors:Ganichkin, O, Harris, S.F, Steinbacher, S.
Deposit date:2021-09-03
Release date:2022-10-05
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.744 Å)
Cite:Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors.
Nat Commun, 13, 2022
5F2F
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BU of 5f2f by Molmil
Crystal structure of para-biphenyl-2-methyl-3', 5' di-methyl amide mannoside bound to FimH lectin domain
Descriptor: 5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide, GLYCEROL, Protein FimH
Authors:Kalas, V, Hultgren, S.J.
Deposit date:2015-12-01
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.665 Å)
Cite:Antivirulence Isoquinolone Mannosides: Optimization of the Biaryl Aglycone for FimH Lectin Binding Affinity and Efficacy in the Treatment of Chronic UTI.
Chemmedchem, 11, 2016
3I5K
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BU of 3i5k by Molmil
Crystal structure of the NS5B polymerase from Hepatitis C Virus (HCV) strain JFH1
Descriptor: PHOSPHATE ION, RNA-directed RNA polymerase
Authors:Simister, P.C, Schmitt, M, Lohmann, V, Bressanelli, S.
Deposit date:2009-07-05
Release date:2009-09-22
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural and functional analysis of hepatitis C virus strain JFH1 polymerase
J.Virol., 83, 2009
7R86
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BU of 7r86 by Molmil
Structure of mouse BAI1 (ADGRB1) in complex with mouse Nogo receptor (RTN4R)
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-AMINOBENZOIC ACID, ...
Authors:Miao, Y, Jude, K.M, Garcia, K.C.
Deposit date:2021-06-26
Release date:2021-11-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:RTN4/NoGo-receptor binding to BAI adhesion-GPCRs regulates neuronal development.
Cell, 184, 2021
7R85
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BU of 7r85 by Molmil
Structure of mouse Bai1 (ADGRB1) TSR3 domain
Descriptor: Vasculostatin-120, alpha-D-mannopyranose, beta-D-glucopyranose-(1-3)-alpha-L-fucopyranose
Authors:Miao, Y, Jude, K.M, Garcia, K.C.
Deposit date:2021-06-26
Release date:2021-11-10
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:RTN4/NoGo-receptor binding to BAI adhesion-GPCRs regulates neuronal development.
Cell, 184, 2021
7R84
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BU of 7r84 by Molmil
Structure of mouse BAI1 (ADGRB1) TSR3 domain in P21 space group
Descriptor: Vasculostatin-120, alpha-D-mannopyranose, beta-D-glucopyranose-(1-3)-alpha-L-fucopyranose
Authors:Miao, Y, Jude, K.M, Garcia, K.C.
Deposit date:2021-06-26
Release date:2021-11-10
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.336 Å)
Cite:RTN4/NoGo-receptor binding to BAI adhesion-GPCRs regulates neuronal development.
Cell, 184, 2021
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