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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
5CSY
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BU of 5csy by Molmil
Disproportionating enzyme 1 from Arabidopsis - acarbose soak
Descriptor: 1,2-ETHANEDIOL, 4-alpha-glucanotransferase DPE1, chloroplastic/amyloplastic, ...
Authors:O'Neill, E.C, Stevenson, C.E.M, Tantanarat, K, Latousakis, D, Donaldson, M.I, Rejzek, M, Limpaseni, T, Smith, A.M, Field, R.A, Lawson, D.M.
Deposit date:2015-07-23
Release date:2015-11-04
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural Dissection of the Maltodextrin Disproportionation Cycle of the Arabidopsis Plastidial Disproportionating Enzyme 1 (DPE1).
J.Biol.Chem., 290, 2015
9BHR
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BU of 9bhr by Molmil
Crystal structure of the WDR domain of human DCAF1 in complex with OICR-40155 compound
Descriptor: (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide, DDB1- and CUL4-associated factor 1
Authors:kimani, S, Dong, A, Li, Y, Seitova, A, Al-Awar, R, Krausser, C, Wilson, B, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC)
Deposit date:2024-04-21
Release date:2024-05-08
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Crystal structure of the WDR domain of human DCAF1 in complex with OICR-40155 compound
To be published
8VJP
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BU of 8vjp by Molmil
Histidine-covalent stapled alpha-helical peptide (155H1) targeting hMcl-1
Descriptor: (4Z)-oct-4-en-1-ol, (S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid, Histidine-covalent stapled alpha-helical peptide, ...
Authors:Muzzarelli, K.M, Assar, Z, Alboreggia, G, Pellecchia, M.
Deposit date:2024-01-07
Release date:2024-05-15
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Histidine-Covalent Stapled Alpha-Helical Peptides Targeting hMcl-1.
J.Med.Chem., 67, 2024
8XJO
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BU of 8xjo by Molmil
U46619 bound Thromboxane A2 receptor-Gq Protein Complex
Descriptor: (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid, Antibody fragment scFv16, Engineered miniGq, ...
Authors:Zhang, X, Li, X, Liu, G, Gong, W.
Deposit date:2023-12-21
Release date:2024-02-28
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (3.11 Å)
Cite:Structural basis for ligand recognition and activation of the prostanoid receptors.
Cell Rep, 43, 2024
4UAC
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BU of 4uac by Molmil
EUR_01830 with acarbose
Descriptor: 1,2-ETHANEDIOL, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Carbohydrate ABC transporter substrate-binding protein, ...
Authors:Koropatkin, N.M, Orlovsky, N.I.
Deposit date:2014-08-08
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Molecular details of a starch utilization pathway in the human gut symbiont Eubacterium rectale.
Mol.Microbiol., 95, 2015
3K8X
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BU of 3k8x by Molmil
Crystal structure of the carboxyltransferase domain of acetyl-coenzyme A carboxylase in complex with tepraloxydim
Descriptor: (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one, Acetyl-CoA carboxylase
Authors:Xiang, S, Callaghan, M.M, Watson, K.G, Tong, L.
Deposit date:2009-10-15
Release date:2009-12-01
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A different mechanism for the inhibition of the carboxyltransferase domain of acetyl-coenzyme A carboxylase by tepraloxydim.
Proc.Natl.Acad.Sci.USA, 106, 2009
3K7W
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BU of 3k7w by Molmil
Protein phosphatase 2A core complex bound to dinophysistoxin-2
Descriptor: (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[( 2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]p yran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid, MANGANESE (II) ION, SULFATE ION, ...
Authors:Jeffrey, P.D, Huhn, J, Shi, Y.
Deposit date:2009-10-13
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:A structural basis for the reduced toxicity of dinophysistoxin-2.
Chem.Res.Toxicol., 22, 2009
3K7V
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Protein phosphatase 2A core complex bound to dinophysistoxin-1
Descriptor: (2R)-3-[(2S,5R,6R,8S)-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid, MANGANESE (II) ION, SULFATE ION, ...
Authors:Jeffrey, P.D, Huhn, J, Shi, Y.
Deposit date:2009-10-13
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:A structural basis for the reduced toxicity of dinophysistoxin-2.
Chem.Res.Toxicol., 22, 2009
1SO2
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BU of 1so2 by Molmil
CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 3B In COMPLEX WITH A DIHYDROPYRIDAZINE INHIBITOR
Descriptor: 1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL, 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE, MAGNESIUM ION, ...
Authors:Scapin, G, Patel, S.B, Chung, C, Varnerin, J.P, Edmondson, S.D, Mastracchio, A, Parmee, E.R, Becker, J.W, Singh, S.B, Van Der Ploeg, L.H, Tota, M.R.
Deposit date:2004-03-12
Release date:2004-05-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of Human Phosphodiesterase 3B: Atomic Basis for Substrate and Inhibitor Specificity
Biochemistry, 43, 2004
5TE5
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BU of 5te5 by Molmil
Crystal structure of Bos taurus opsin regenerated with 6-carbon ring retinal chromophore
Descriptor: (2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde, Rhodopsin
Authors:Gulati, S, Banerjee, S, Katayama, K, Kiser, P.D, Palczewski, K.
Deposit date:2016-09-20
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (4.01 Å)
Cite:Photocyclic behavior of rhodopsin induced by an atypical isomerization mechanism.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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
4COE
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BU of 4coe by Molmil
Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
Descriptor: CHLORIDE ION, PROTEASE, methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
Authors:DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M.
Deposit date:2014-01-28
Release date:2014-12-10
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
4CP7
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BU of 4cp7 by Molmil
Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
Descriptor: CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Authors:deRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M.
Deposit date:2014-01-31
Release date:2014-12-10
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
4CPQ
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BU of 4cpq by Molmil
Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
Descriptor: CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Authors:DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M.
Deposit date:2014-02-08
Release date:2014-12-17
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
6SAO
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BU of 6sao by Molmil
Structural and functional characterisation of three novel fungal amylases with enhanced stability and pH tolerance
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose, ...
Authors:Roth, C, Moroz, O.V, Turkenburg, J.P, Blagova, E, Waterman, J, Ariza, A, Ming, L, Tianqi, S, Andersen, C, Davies, G.J, Wilson, K.S.
Deposit date:2019-07-17
Release date:2019-10-23
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structural and Functional Characterization of Three Novel Fungal Amylases with Enhanced Stability and pH Tolerance.
Int J Mol Sci, 20, 2019
4H6B
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BU of 4h6b by Molmil
Structural basis for allene oxide cyclization in moss
Descriptor: (9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid, (9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid, Allene oxide cyclase, ...
Authors:Neumann, P, Ficner, R.
Deposit date:2012-09-19
Release date:2012-10-17
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Crystal Structures of Physcomitrella patens AOC1 and AOC2: Insights into the Enzyme Mechanism and Differences in Substrate Specificity.
Plant Physiol., 160, 2012
4GWE
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BU of 4gwe by Molmil
W116L-OYE1 complexed with (R)-carvone
Descriptor: (5R)-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:2012-09-02
Release date:2012-10-03
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:X‑ray Crystallography Reveals How Subtle Changes Control the Orientation of Substrate Binding in an Alkene Reductase
ACS CATALYSIS, 3, 2013
4FGG
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BU of 4fgg by Molmil
S. aureus dihydrofolate reductase co-crystallized with propyl-DAP isobutenyl-dihydrophthalazine inhibitor
Descriptor: (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-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 (2.3 Å)
Cite:Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines.
Chemmedchem, 7, 2012
7YCA
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BU of 7yca by Molmil
Cryo-EM structure of the PSI-LHCI-Lhcp supercomplex from Ostreococcus tauri
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-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]cyclohex-3-en-1-ol, (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:Shan, J, Sheng, X, Ishii, A, Watanabe, A, Song, C, Murata, K, Minagawa, J, Liu, Z.
Deposit date:2022-07-01
Release date:2023-04-26
Method:ELECTRON MICROSCOPY (2.94 Å)
Cite:The photosystem I supercomplex from a primordial green alga Ostreococcus tauri harbors three light-harvesting complex trimers.
Elife, 12, 2023
4EVI
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BU of 4evi by Molmil
Crystal Structure Analysis of Coniferyl Alcohol 9-O-Methyltransferase from Linum Nodiflorum in Complex with Coniferyl Alcohol 9-Methyl Ether and S -Adenosyl-L-Homocysteine
Descriptor: 2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol, 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol, Coniferyl alcohol 9-O-methyltransferase, ...
Authors:Wolters, S, Heine, A, Petersen, M.
Deposit date:2012-04-26
Release date:2013-05-01
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.015 Å)
Cite:Structural analysis of coniferyl alcohol 9-O-methyltransferase from Linum nodiflorum reveals a novel active-site environment.
Acta Crystallogr.,Sect.D, 69, 2013
4Y28
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BU of 4y28 by Molmil
The structure of plant photosystem I super-complex at 2.8 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, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ...
Authors:Mazor, Y, Brovikov, A, Nelson, N.
Deposit date:2015-02-09
Release date:2015-08-19
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The structure of plant photosystem I super-complex at 2.8 angstrom resolution.
Elife, 4, 2015
5NAJ
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BU of 5naj by Molmil
ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-1]-[ProM-1]-OH
Descriptor: (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{R},7~{S},10~{S},13~{R})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid, (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{S},7~{R},10~{R},13~{S})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid, CHLORIDE ION, ...
Authors:Barone, M, Roske, Y.
Deposit date:2017-02-28
Release date:2017-05-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
Proc.Natl.Acad.Sci.USA, 117, 2020
7KOZ
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BU of 7koz by Molmil
CD1a-36:2 SM binary complex
Descriptor: (4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wegrecki, M, Le Nours, J, Rossjohn, J.
Deposit date:2020-11-10
Release date:2021-05-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:CD1a selectively captures endogenous cellular lipids that broadly block T cell response.
J.Exp.Med., 218, 2021
5OR6
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BU of 5or6 by Molmil
Crystal structures of PYR1/HAB1 in complex with synthetic analogues of Abscisic Acid
Descriptor: (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid, Abscisic acid receptor PYR1, MANGANESE (II) ION, ...
Authors:Freigang, J.
Deposit date:2017-08-15
Release date:2018-06-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Insights into the in Vitro and in Vivo SAR of Abscisic Acid - Exploring Unprecedented Variations of the Side Chain via Cross-Coupling-Mediated Syntheses
Eur.J.Org.Chem., 2018

221051

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