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8J0V
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BU of 8j0v by Molmil
Crystal structure of horse spleen L-ferritin at -100deg Celsius.
Descriptor: 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ...
Authors:Maity, B, Tian, J, Abe, S, Ueno, T.
Deposit date:2023-04-12
Release date:2023-05-03
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Atomic-Level Insights into a Unique Semi-Clathrate Hydrate Formed in a Confined Environment of Porous Protein Crystal.
Cryst.Growth Des., 23, 2023
8J0X
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BU of 8j0x by Molmil
Crystal structure of horse spleen L-ferritin at -20deg Celsius.
Descriptor: 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ...
Authors:Maity, B, Tian, J, Abe, S, Ueno, T.
Deposit date:2023-04-12
Release date:2023-05-03
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Atomic-Level Insights into a Unique Semi-Clathrate Hydrate Formed in a Confined Environment of Porous Protein Crystal.
Cryst.Growth Des., 23, 2023
8J0U
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BU of 8j0u by Molmil
Crystal structure of horse spleen L-ferritin A115T mutant at -180deg Celsius.
Descriptor: 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ...
Authors:Maity, B, Tian, J, Abe, S, Ueno, T.
Deposit date:2023-04-12
Release date:2023-05-03
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Atomic-Level Insights into a Unique Semi-Clathrate Hydrate Formed in a Confined Environment of Porous Protein Crystal.
Cryst.Growth Des., 23, 2023
8J16
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BU of 8j16 by Molmil
Crystal structure of horse spleen L-ferritin at -80deg Celsius.
Descriptor: 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ...
Authors:Maity, B, Tian, J, Abe, S, Ueno, T.
Deposit date:2023-04-12
Release date:2023-05-03
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Atomic-Level Insights into a Unique Semi-Clathrate Hydrate Formed in a Confined Environment of Porous Protein Crystal.
Cryst.Growth Des., 23, 2023
8J10
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BU of 8j10 by Molmil
Crystal structure of horse spleen L-ferritin at -180deg Celsius cooled from -20deg Celsius.
Descriptor: 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ...
Authors:Maity, B, Tian, J, Abe, S, Ueno, T.
Deposit date:2023-04-12
Release date:2023-05-03
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Atomic-Level Insights into a Unique Semi-Clathrate Hydrate Formed in a Confined Environment of Porous Protein Crystal.
Cryst.Growth Des., 23, 2023
1FP4
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BU of 1fp4 by Molmil
CRYSTAL STRUCTURE OF THE ALPHA-H195Q MUTANT OF NITROGENASE
Descriptor: 3-HYDROXY-3-CARBOXY-ADIPIC ACID, CALCIUM ION, FE-MO-S CLUSTER, ...
Authors:Sorlie, M, Christiansen, J, Lemon, B.J, Peters, J.W, Dean, D.R, Hales, B.J.
Deposit date:2000-08-30
Release date:2002-11-20
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Mechanistic features and structure of the nitrogenase alpha-Gln195 MoFe protein
Biochemistry, 40, 2001
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
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
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
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
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
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
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
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
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
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
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
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
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
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

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