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6UFX
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BU of 6ufx by Molmil
WD repeat-containing protein 5 complexed with N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide (compound 13)
Descriptor: N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide, WD repeat-containing protein 5
Authors:Rietz, T.A, Fesik, S.W, Zhao, B.
Deposit date:2019-09-25
Release date:2020-01-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.015 Å)
Cite:Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core.
J.Med.Chem., 63, 2020
6UCS
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BU of 6ucs by Molmil
Discovery and Structure-Based optimization of potent and selective WDR5 inhibitors containing a dihydroisoquinolinone bicyclic core
Descriptor: 2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium, WD repeat-containing protein 5
Authors:Zhao, B.
Deposit date:2019-09-17
Release date:2020-01-01
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core.
J.Med.Chem., 63, 2020
7SZE
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BU of 7sze by Molmil
Structure of the Rieske Non-heme Iron Oxygenase GxtA with Saxitoxin Bound
Descriptor: CHLORIDE ION, FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, ...
Authors:Bridwell-Rabb, J, Liu, J.
Deposit date:2021-11-27
Release date:2022-01-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Design principles for site-selective hydroxylation by a Rieske oxygenase.
Nat Commun, 13, 2022
7SZG
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BU of 7szg by Molmil
Structure of the Rieske Non-heme Iron Oxygenase GxtA Pressurized with Xenon
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, CHLORIDE ION, FE (III) ION, ...
Authors:Bridwell-Rabb, J, Liu, J.
Deposit date:2021-11-27
Release date:2022-01-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Design principles for site-selective hydroxylation by a Rieske oxygenase.
Nat Commun, 13, 2022
7SZF
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BU of 7szf by Molmil
Structure of the Rieske Non-heme Iron Oxygenase GxtA with beta-Saxitoxinol Bound
Descriptor: CHLORIDE ION, FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, ...
Authors:Bridwell-Rabb, J, Liu, J.
Deposit date:2021-11-27
Release date:2022-01-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Design principles for site-selective hydroxylation by a Rieske oxygenase.
Nat Commun, 13, 2022
7SZH
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BU of 7szh by Molmil
Structure of the Rieske Non-heme Iron Oxygenase SxtT with beta-saxitoxinol Bound
Descriptor: CHLORIDE ION, FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, ...
Authors:Bridwell-Rabb, J, Liu, J.
Deposit date:2021-11-27
Release date:2022-01-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Design principles for site-selective hydroxylation by a Rieske oxygenase.
Nat Commun, 13, 2022
4F58
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BU of 4f58 by Molmil
Fab structure of a neutralizing antibody L3 from an early subtype A HIV-1 infected patient
Descriptor: Heavy chain of Fab of a neutralizing antibody L3, Light chain of Fab of a neutralizing antibody L3, SULFATE ION
Authors:Pan, R.M, Kong, X.P.
Deposit date:2012-05-12
Release date:2013-03-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.488 Å)
Cite:Viral Escape from Neutralizing Antibodies in Early Subtype A HIV-1 Infection Drives an Increase in Autologous Neutralization Breadth.
Plos Pathog., 9, 2013
4F57
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BU of 4f57 by Molmil
Fab structure of a neutralizing antibody L1 from an early subtype A HIV-1 infected patient
Descriptor: GLYCEROL, Heavy chain of Fab of a neutralizing antibody L1, Light chain of Fab of a neutralizing antibody L1
Authors:Pan, R.M, Kong, X.P.
Deposit date:2012-05-12
Release date:2013-03-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Viral Escape from Neutralizing Antibodies in Early Subtype A HIV-1 Infection Drives an Increase in Autologous Neutralization Breadth.
Plos Pathog., 9, 2013
7OYH
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BU of 7oyh by Molmil
Crystal structure of depupylase Dop in complex with Pup and ADP/tetrafluoromagnesate
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Cui, H.
Deposit date:2021-06-24
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structures of prokaryotic ubiquitin-like protein Pup in complex with depupylase Dop reveal the mechanism of catalytic phosphate formation.
Nat Commun, 12, 2021
7OY3
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BU of 7oy3 by Molmil
Crystal structure of depupylase Dop in complex with phosphorylated Pup and ADP
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Cui, H.
Deposit date:2021-06-23
Release date:2021-12-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structures of prokaryotic ubiquitin-like protein Pup in complex with depupylase Dop reveal the mechanism of catalytic phosphate formation.
Nat Commun, 12, 2021
7OXY
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BU of 7oxy by Molmil
Crystal structure of depupylase Dop in complex with Pup and AMP-PCP
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Cui, H.
Deposit date:2021-06-23
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structures of prokaryotic ubiquitin-like protein Pup in complex with depupylase Dop reveal the mechanism of catalytic phosphate formation.
Nat Commun, 12, 2021
7OXV
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BU of 7oxv by Molmil
Crystal structure of depupylase Dop in the Dop-loop-inserted state
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Depupylase, ...
Authors:Cui, H.
Deposit date:2021-06-23
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.394 Å)
Cite:Structures of prokaryotic ubiquitin-like protein Pup in complex with depupylase Dop reveal the mechanism of catalytic phosphate formation.
Nat Commun, 12, 2021
7OYF
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BU of 7oyf by Molmil
Crystal structure of depupylase Dop in complex with Pup and ADP/trifluoromagnesate
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Cui, H.
Deposit date:2021-06-24
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structures of prokaryotic ubiquitin-like protein Pup in complex with depupylase Dop reveal the mechanism of catalytic phosphate formation.
Nat Commun, 12, 2021
8E9F
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BU of 8e9f by Molmil
WD repeat-containing protein 5 complexed with 4-(7-((1H-imidazol-1-yl)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl)-6-ethyl-N-methylquinoline-8-carboxamide (compound 10)
Descriptor: 6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide, BENZAMIDINE, WD repeat-containing protein 5
Authors:Rietz, T.A, Fesik, S.W.
Deposit date:2022-08-26
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-based discovery of potent WD repeat domain 5 inhibitors that demonstrate efficacy and safety in preclinical animal models.
Proc.Natl.Acad.Sci.USA, 120, 2023
7TXO
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BU of 7txo by Molmil
Selenomethionine Labeled Structure of RexT
Descriptor: CHLORIDE ION, Transcriptional regulator
Authors:Bridwell-Rabb, J, Li, B.
Deposit date:2022-02-09
Release date:2022-03-23
Last modified:2022-04-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural and mechanistic basis for redox sensing by the cyanobacterial transcription regulator RexT.
Commun Biol, 5, 2022
7TXM
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BU of 7txm by Molmil
Oxidized Structure of RexT
Descriptor: HYDROGEN PEROXIDE, Transcriptional regulator
Authors:Bridwell-Rabb, J, Li, B.
Deposit date:2022-02-09
Release date:2022-03-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Structural and mechanistic basis for redox sensing by the cyanobacterial transcription regulator RexT.
Commun Biol, 5, 2022
7TXN
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BU of 7txn by Molmil
Reduced Structure of RexT
Descriptor: CHLORIDE ION, GLYCEROL, Transcriptional regulator
Authors:Bridwell-Rabb, J, Li, B.
Deposit date:2022-02-09
Release date:2022-03-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural and mechanistic basis for redox sensing by the cyanobacterial transcription regulator RexT.
Commun Biol, 5, 2022
8RKG
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BU of 8rkg by Molmil
Crystal structure of tetrameric collagenase-cleaved Xenopus ZP2-N2N3 (cleaved xZP2-N2N3)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BICINE, ...
Authors:Nishio, S, de Sanctis, D, Jovine, L.
Deposit date:2023-12-25
Release date:2024-03-13
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:ZP2 cleavage blocks polyspermy by modulating the architecture of the egg coat.
Cell, 187, 2024
7U9Y
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BU of 7u9y by Molmil
WDR5 bound to 2-(3,5-dimethoxybenzyl)-7-((2-methyl-1H-imidazol-1-yl)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one
Descriptor: (5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one, BENZAMIDINE, WD repeat-containing protein 5
Authors:Rietz, T.
Deposit date:2022-03-11
Release date:2022-04-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.
J.Med.Chem., 65, 2022
7UAS
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BU of 7uas by Molmil
Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization
Descriptor: (5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, WD repeat-containing protein 5
Authors:Zhao, B.
Deposit date:2022-03-14
Release date:2022-05-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.808 Å)
Cite:Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.
J.Med.Chem., 65, 2022
8UJY
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BU of 8ujy by Molmil
Crystal structure of human WD repeat-containing protein 5 in complex with 4-(3,5-dimethoxybenzyl)-9-(4-fluoro-2-methylphenyl)-7-((2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one (compound 8)
Descriptor: (9P)-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-3,4-dihydro-1,4-benzoxazepin-5(2H)-one, WD repeat-containing protein 5
Authors:Zhao, B, Amporndanai, K, Fesik, S.W.
Deposit date:2023-10-11
Release date:2023-12-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structure-Based Discovery of Potent, Orally Bioavailable Benzoxazepinone-Based WD Repeat Domain 5 Inhibitors.
J.Med.Chem., 66, 2023
6WM1
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BU of 6wm1 by Molmil
Crystal structure of the Grb2 SH2 domain in complex with a tripeptide: Ac-pY-Ac6c-N-phenylpropyl
Descriptor: ACE-PTR-02K-ASN-PRA, CALCIUM ION, CHLORIDE ION, ...
Authors:Martin, S.F, Clements, J.H.
Deposit date:2020-04-20
Release date:2020-09-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Some thermodynamic effects of varying nonpolar surfaces in protein-ligand interactions.
Eur.J.Med.Chem., 208, 2020
4OI8
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BU of 4oi8 by Molmil
RAGE is a nucleic acid receptor that promotes inflammatory responses to DNA.
Descriptor: 5'-D(*CP*CP*AP*TP*GP*AP*CP*TP*GP*TP*AP*GP*GP*AP*AP*AP*CP*TP*CP*TP*AP*GP*A)-3', 5'-D(*CP*TP*CP*TP*AP*GP*AP*GP*TP*TP*TP*CP*CP*TP*AP*CP*AP*GP*TP*CP*AP*TP*G)-3', Advanced glycosylation end product-specific receptor
Authors:Jin, T, Jiang, J, Xiao, T.
Deposit date:2014-01-19
Release date:2014-04-30
Method:X-RAY DIFFRACTION (3.101 Å)
Cite:RAGE is a nucleic acid receptor that promotes inflammatory responses to DNA.
J.Exp.Med., 210, 2013
4OI7
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BU of 4oi7 by Molmil
RAGE recognizes nucleic acids and promotes inflammatory responses to DNA
Descriptor: 1,2-ETHANEDIOL, 5'-D(*CP*AP*CP*GP*TP*TP*CP*GP*TP*AP*GP*CP*AP*TP*CP*GP*TP*TP*GP*CP*AP*G)-3', 5'-D(*CP*TP*GP*CP*AP*AP*CP*GP*AP*TP*GP*CP*TP*AP*CP*GP*AP*AP*CP*GP*TP*G)-3', ...
Authors:Jin, T, Jiang, J, Xiao, T.
Deposit date:2014-01-19
Release date:2014-04-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.104 Å)
Cite:RAGE is a nucleic acid receptor that promotes inflammatory responses to DNA.
J.Exp.Med., 210, 2013
6WO2
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BU of 6wo2 by Molmil
Crystal Structure of the Grb2 SH2 Domain in Complex with a Tripeptide: Ac-pY-Ac6c-N-isohexyl
Descriptor: ACE-PTR-02K-ASN-U67, CALCIUM ION, Growth factor receptor-bound protein 2, ...
Authors:Martin, S.F, Clements, J.H.
Deposit date:2020-04-24
Release date:2020-09-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Some thermodynamic effects of varying nonpolar surfaces in protein-ligand interactions.
Eur.J.Med.Chem., 208, 2020

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