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6VCT
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BU of 6vct by Molmil
Mucor circinelloides FKBP12 protein bound with APX879 in C2221 space group
Descriptor: N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide, Peptidylprolyl isomerase
Authors:Gobeil, S, Spicer, L.
Deposit date:2019-12-23
Release date:2020-12-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Leveraging Fungal and Human Calcineurin-Inhibitor Structures, Biophysical Data, and Dynamics To Design Selective and Nonimmunosuppressive FK506 Analogs.
Mbio, 12, 2021
6VCV
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BU of 6vcv by Molmil
Aspergillus fumigatus FKBP12 protein bound with APX879 in P1 space group
Descriptor: FK506-binding protein 1A, N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide
Authors:Gobeil, S, Spicer, L.
Deposit date:2019-12-23
Release date:2020-12-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Leveraging Fungal and Human Calcineurin-Inhibitor Structures, Biophysical Data, and Dynamics To Design Selective and Nonimmunosuppressive FK506 Analogs.
Mbio, 12, 2021
6INI
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BU of 6ini by Molmil
a glycosyltransferase complex with UDP and the product
Descriptor: (8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid, 1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose, GLYCEROL, ...
Authors:Zhu, X, Yang, T, Naismith, J.H.
Deposit date:2018-10-25
Release date:2019-07-31
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Hydrophobic recognition allows the glycosyltransferase UGT76G1 to catalyze its substrate in two orientations.
Nat Commun, 10, 2019
7Y7A
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BU of 7y7a by Molmil
In situ double-PBS-PSII-PSI-LHCs megacomplex from Porphyridium purpureum.
Descriptor: (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, (2S)-2,3-dihydroxypropyl octadecanoate, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ...
Authors:You, X, Zhang, X, Cheng, J, Xiao, Y.N, Sun, S, Sui, S.F.
Deposit date:2022-06-22
Release date:2023-02-08
Last modified:2024-07-03
Method:ELECTRON MICROSCOPY (4.3 Å)
Cite:In situ structure of the red algal phycobilisome-PSII-PSI-LHC megacomplex.
Nature, 616, 2023
7SIU
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BU of 7siu by Molmil
Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745
Descriptor: 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION
Authors:Longenecker, K.L, Korepanova, A, Qiu, W.
Deposit date:2021-10-14
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.786 Å)
Cite:The HPK1 Inhibitor A-745 Verifies the Potential of Modulating T Cell Kinase Signaling for Immunotherapy.
Acs Chem.Biol., 17, 2022
8I5Y
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BU of 8i5y by Molmil
Structure of human Nav1.7 in complex with vixotrigine
Descriptor: (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ...
Authors:Wu, Q.R, Yan, N.
Deposit date:2023-01-26
Release date:2023-06-14
Last modified:2023-11-08
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Structural mapping of Na v 1.7 antagonists.
Nat Commun, 14, 2023
4BFD
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BU of 4bfd by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND
Descriptor: BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide, ...
Authors:Banner, D.W, Benz, J, Stihle, M.
Deposit date:2013-03-18
Release date:2013-06-19
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Bace1 Inhibitors: A Head Group Scan on a Series of Amides.
Bioorg.Med.Chem.Lett., 23, 2013
7LXL
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BU of 7lxl by Molmil
Crystal structure of human CYP3A4 bound to the testosterone dimer
Descriptor: 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
Authors:Sevrioukova, I.F.
Deposit date:2021-03-04
Release date:2021-04-28
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Innovative C 2 -symmetric testosterone and androstenedione dimers: Design, synthesis, biological evaluation on prostate cancer cell lines and binding study to recombinant CYP3A4.
Eur.J.Med.Chem., 220, 2021
6DEL
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BU of 6del by Molmil
Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide chlorimuron ethyl
Descriptor: (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, (3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate, 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER, ...
Authors:Garcia, M.D, Guddat, L.W.
Deposit date:2018-05-12
Release date:2018-09-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.119 Å)
Cite:Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
8FHD
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BU of 8fhd by Molmil
Cryo-EM structure of human voltage-gated sodium channel Nav1.6
Descriptor: (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, (5E,17R,20S)-23-amino-20-hydroxy-14,20-dioxo-15,19,21-trioxa-20lambda~5~-phosphatricos-5-en-17-yl hexadecanoate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ...
Authors:Fan, X, Huang, J, Yan, N.
Deposit date:2022-12-14
Release date:2023-02-08
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Cryo-EM structure of human voltage-gated sodium channel Na v 1.6.
Proc.Natl.Acad.Sci.USA, 120, 2023
5L8R
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BU of 5l8r by Molmil
The structure of plant photosystem I super-complex at 2.6 angstrom resolution.
Descriptor: (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ...
Authors:Mazor, Y, Borovikova, A, Caspy, I, Nelson, N.
Deposit date:2016-06-08
Release date:2017-03-15
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of the plant photosystem I supercomplex at 2.6 angstrom resolution.
Nat Plants, 3, 2017
7PI5
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BU of 7pi5 by Molmil
Unstacked stretched Dunaliella PSII
Descriptor: (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ...
Authors:Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N.
Deposit date:2021-08-19
Release date:2022-08-17
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (2.78 Å)
Cite:Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes.
Elife, 12, 2023
7PI0
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BU of 7pi0 by Molmil
Unstacked compact Dunaliella PSII
Descriptor: (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ...
Authors:Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N.
Deposit date:2021-08-19
Release date:2022-08-17
Last modified:2024-09-04
Method:ELECTRON MICROSCOPY (2.43 Å)
Cite:Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes.
Elife, 12, 2023
7PIN
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BU of 7pin by Molmil
Stacked compact Dunaliella PSII
Descriptor: (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ...
Authors:Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N.
Deposit date:2021-08-22
Release date:2022-08-17
Last modified:2023-03-01
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes.
Elife, 12, 2023
7PIW
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BU of 7piw by Molmil
Stacked stretched Dunaliella PSII
Descriptor: (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ...
Authors:Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N.
Deposit date:2021-08-23
Release date:2022-08-17
Last modified:2023-03-01
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes.
Elife, 12, 2023
8XMM
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BU of 8xmm by Molmil
Voltage-gated sodium channel Nav1.7 variant M9
Descriptor: (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ...
Authors:Yan, N, Li, Z, Wu, Q, Huang, G.
Deposit date:2023-12-27
Release date:2024-03-06
Method:ELECTRON MICROSCOPY (2.89 Å)
Cite:Dissection of the structure-function relationship of Na v channels.
Proc.Natl.Acad.Sci.USA, 121, 2024
4K8H
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BU of 4k8h by Molmil
OYE1-W116V complexed with (R)-carvone
Descriptor: (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one, CHLORIDE ION, FLAVIN MONONUCLEOTIDE, ...
Authors:Sullivan, B, Pompeu, Y.A, Stewart, J.D.
Deposit date:2013-04-18
Release date:2013-10-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:X‑ray Crystallography Reveals How Subtle Changes Control the Orientation of Substrate Binding in an Alkene Reductase
ACS CATALYSIS, 3, 2013
4M7V
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BU of 4m7v by Molmil
Dihydrofolate reductase from Enterococcus faecalis complexed with NADP(H)and RAB-propyl
Descriptor: 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Bourne, C.R.
Deposit date:2013-08-12
Release date:2014-03-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The Structure and Competitive Substrate Inhibition of Dihydrofolate Reductase from Enterococcus faecalis Reveal Restrictions to Cofactor Docking.
Biochemistry, 53, 2014
7Y5E
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BU of 7y5e by Molmil
In situ single-PBS-PSII-PSI-LHCs megacomplex.
Descriptor: (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol, (2S)-2,3-dihydroxypropyl octadecanoate, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ...
Authors:You, X, Zhang, X, Cheng, J, Xiao, Y.N, Sui, S.F.
Deposit date:2022-06-17
Release date:2023-02-01
Last modified:2024-07-03
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:In situ structure of the red algal phycobilisome-PSII-PSI-LHC megacomplex.
Nature, 616, 2023
4K7V
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BU of 4k7v by Molmil
OYE1-W116A complexed with (R)-carvone
Descriptor: (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one, CHLORIDE ION, FLAVIN MONONUCLEOTIDE, ...
Authors:Sullivan, B, Pompeu, Y.A, Stewart, J.D.
Deposit date:2013-04-17
Release date:2013-10-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.516 Å)
Cite:X‑ray Crystallography Reveals How Subtle Changes Control the Orientation of Substrate Binding in an Alkene Reductase
ACS CATALYSIS, 3, 2013
7AHN
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BU of 7ahn by Molmil
Cryo-EM structure of F-actin stabilized by cis-optoJASP-8
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ...
Authors:Pospich, S, Raunser, S.
Deposit date:2020-09-24
Release date:2021-01-27
Last modified:2021-04-14
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Cryo-EM Resolves Molecular Recognition Of An Optojasp Photoswitch Bound To Actin Filaments In Both Switch States.
Angew.Chem.Int.Ed.Engl., 60, 2021
7AHQ
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BU of 7ahq by Molmil
Cryo-EM structure of F-actin stabilized by trans-optoJASP-8
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ...
Authors:Pospich, S, Raunser, S.
Deposit date:2020-09-25
Release date:2021-01-27
Last modified:2021-04-14
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Cryo-EM Resolves Molecular Recognition Of An Optojasp Photoswitch Bound To Actin Filaments In Both Switch States.
Angew.Chem.Int.Ed.Engl., 60, 2021
7AY2
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BU of 7ay2 by Molmil
Crystal structure of truncated USP1-UAF1 reacted with ubiquitin-prg
Descriptor: Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 1, WD repeat-containing protein 48, ...
Authors:Arkinson, C, Rennie, M.L, Walden, H.
Deposit date:2020-11-10
Release date:2021-03-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural basis of FANCD2 deubiquitination by USP1-UAF1.
Nat.Struct.Mol.Biol., 28, 2021
4FGH
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BU of 4fgh by Molmil
S. aureus dihydrofolate reductase co-crystallized with ethyl-DAP isobutenyl-dihydrophthalazine inhibitor
Descriptor: (2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ...
Authors:Bourne, C.R, Barrow, W.W.
Deposit date:2012-06-04
Release date:2013-01-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines.
Chemmedchem, 7, 2012
4GE8
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BU of 4ge8 by Molmil
OYE1-W116I complexed with (s)-Carvone
Descriptor: (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one, CHLORIDE ION, FLAVIN MONONUCLEOTIDE, ...
Authors:Pompeu, Y.A, Stewart, J.D.
Deposit date:2012-08-01
Release date:2012-08-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.499 Å)
Cite:X‑ray Crystallography Reveals How Subtle Changes Control the Orientation of Substrate Binding in an Alkene Reductase
ACS CATALYSIS, 3, 2013

225158

数据于2024-09-18公开中

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