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4WL4
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BU of 4wl4 by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 6-hydroxy-chromene-2-thione inhibitor
Descriptor: 1,2-ETHANEDIOL, 6-hydroxy-2H-chromene-2-thione, Carbonic anhydrase 2, ...
Authors:Ferraroni, M.
Deposit date:2014-10-06
Release date:2015-10-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:New classes of carbonic anhydrase inhibitors
to be published
4Y0J
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H/D exchanged human carbonic anhydrase II pH 6 room temperature neutron crystal structure.
Descriptor: Carbonic anhydrase 2, ZINC ION
Authors:Fisher, S.Z.
Deposit date:2015-02-06
Release date:2015-04-22
Last modified:2024-01-10
Method:NEUTRON DIFFRACTION (2 Å)
Cite:Joint neutron crystallographic and NMR solution studies of Tyr residue ionization and hydrogen bonding: Implications for enzyme-mediated proton transfer.
Proc.Natl.Acad.Sci.USA, 112, 2015
4XE1
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BU of 4xe1 by Molmil
Human carbonic anhydrase II in complex with 6-SULFAMOYL-SACCHARIN
Descriptor: 3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
Authors:Alterio, V, De Simone, G.
Deposit date:2014-12-21
Release date:2015-03-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-ray crystallographic and kinetic investigations of 6-sulfamoyl-saccharin as a carbonic anhydrase inhibitor.
Org.Biomol.Chem., 13, 2015
7SHN
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BU of 7shn by Molmil
Cryo-EM structure of oleoyl-CoA-bound human peroxisomal fatty acid transporter ABCD1
Descriptor: ATP-binding cassette sub-family D member 1, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name)
Authors:Wang, R, Li, X.
Deposit date:2021-10-09
Release date:2021-11-03
Last modified:2024-06-05
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural basis of acyl-CoA transport across the peroxisomal membrane by human ABCD1.
Cell Res., 32, 2022
7SHM
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BU of 7shm by Molmil
Cryo-EM structure of ATP-bound human peroxisomal fatty acid transporter ABCD1
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, ATP-binding cassette sub-family D member 1
Authors:Wang, R, Li, X.
Deposit date:2021-10-09
Release date:2021-11-03
Last modified:2024-06-05
Method:ELECTRON MICROSCOPY (3.14 Å)
Cite:Structural basis of acyl-CoA transport across the peroxisomal membrane by human ABCD1.
Cell Res., 32, 2022
7SHQ
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BU of 7shq by Molmil
Structure of a functional construct of eukaryotic elongation factor 2 kinase in complex with calmodulin.
Descriptor: CALCIUM ION, Calmodulin-1, Eukaryotic elongation factor 2 kinase,Eukaryotic elongation factor 2 kinase, ...
Authors:Piserchio, A, Isiorho, E.A, Jeruzalmi, D, Dalby, K.N, Ghose, R.
Deposit date:2021-10-11
Release date:2022-04-06
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Structural basis for the calmodulin-mediated activation of eukaryotic elongation factor 2 kinase.
Sci Adv, 8, 2022
5YTU
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BU of 5ytu by Molmil
Structure of human SOD1 complexed with isoproteranol in C2221 space group
Descriptor: Dihydrogen tetrasulfide, GLYCEROL, ISOPRENALINE, ...
Authors:Manjula, R, Padmanabhan, B.
Deposit date:2017-11-20
Release date:2018-11-21
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Assessment of ligand binding at a site relevant to SOD1 oxidation and aggregation
FEBS Lett., 592, 2018
7RRE
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BU of 7rre by Molmil
Carbonic Anhydrase II in complex with Beta-Galactose-2C
Descriptor: 2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside, Carbonic anhydrase 2, GLYCEROL, ...
Authors:McKenna, R, Combs, J.E.
Deposit date:2021-08-09
Release date:2022-08-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Inhibition of Carbonic Anhydrase IX and Monocarboxylate Transporters 1 and 4 in breast cancer via novel inhibition with Beta-Galactose 2C
To Be Published
5Y2S
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BU of 5y2s by Molmil
7.0 atm CO2-pressurized human carbonic anhydrase II
Descriptor: CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Kim, C.U, Park, S.Y.
Deposit date:2017-07-27
Release date:2018-02-14
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (0.9 Å)
Cite:Active-site solvent replenishment observed during human carbonic anhydrase II catalysis.
IUCrJ, 5, 2018
7RRF
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BU of 7rrf by Molmil
Carbonic Anhydrase IX-mimic in complex with Beta-Galactose_2C
Descriptor: 2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside, Carbonic anhydrase 2, ZINC ION
Authors:Combs, J.E, McKenna, R.
Deposit date:2021-08-09
Release date:2022-08-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Inhibition of Carbonic Anhydrase IX and Monocarboxylate Transporters 1 and 4 in breast cancer via novel inhibition with Beta-Galactose 2C
To Be Published
5YTO
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BU of 5yto by Molmil
Crystal Structure of human Superoxide Dismutase I (hSOD1) in complex with a napthalene-catechol linked compound.
Descriptor: 4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol, GLYCEROL, PENTASULFIDE-SULFUR, ...
Authors:Padmanabhan, B, Manjula, R.
Deposit date:2017-11-19
Release date:2018-11-21
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Assessment of ligand binding at a site relevant to SOD1 oxidation and aggregation
FEBS Lett., 592, 2018
5YUK
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BU of 5yuk by Molmil
CO2 release in human carbonic anhydrase II crystals: reveal histidine 64 and solvent dynamics
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION
Authors:Kim, C.U, Park, S.Y, McKenna, R.
Deposit date:2017-11-22
Release date:2018-08-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Tracking solvent and protein movement during CO2 release in carbonic anhydrase II crystals.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
5YUL
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BU of 5yul by Molmil
Native Structure of hSOD1 in P6322 space group
Descriptor: Dihydrogen tetrasulfide, GLYCEROL, Superoxide dismutase [Cu-Zn], ...
Authors:Manjula, R, Padmanabhan, B.
Deposit date:2017-11-22
Release date:2018-11-21
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Assessment of ligand binding at a site relevant to SOD1 oxidation and aggregation
FEBS Lett., 592, 2018
7SX3
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BU of 7sx3 by Molmil
Human NALCN-FAM155A-UNC79-UNC80 channelosome with CaM bound, conformation 1/2
Descriptor: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Kschonsak, M, Chua, H.C, Weidling, C, Chakouri, N, Noland, C.L, Schott, K, Chang, T, Tam, C, Patel, N, Arthur, C.P, Leitner, A, Ben-Johny, M, Ciferri, C, Pless, S.A, Payandeh, J.
Deposit date:2021-11-22
Release date:2021-12-29
Last modified:2024-10-09
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural architecture of the human NALCN channelosome.
Nature, 603, 2022
7SX4
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BU of 7sx4 by Molmil
Human NALCN-FAM155A-UNC79-UNC80 channelosome with CaM bound, conformation 2/2
Descriptor: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Kschonsak, M, Chua, H.C, Weidling, C, Chakouri, N, Noland, C.L, Schott, K, Chang, T, Tam, C, Patel, N, Arthur, C.P, Leitner, A, Ben-Johny, M, Ciferri, C, Pless, S.A, Payandeh, J.
Deposit date:2021-11-22
Release date:2021-12-29
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Structural architecture of the human NALCN channelosome.
Nature, 603, 2022
5YUI
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BU of 5yui by Molmil
CO2 release in human carbonic anhydrase II crystals: reveal histidine 64 and solvent dynamics
Descriptor: CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Kim, C.U, Park, S.Y, McKenna, R.
Deposit date:2017-11-22
Release date:2018-08-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Tracking solvent and protein movement during CO2 release in carbonic anhydrase II crystals.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
7SV8
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BU of 7sv8 by Molmil
Carbonic Anhydrase IX-mimic Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine, ...
Authors:Combs, J.E, McKenna, R.
Deposit date:2021-11-18
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.388 Å)
Cite:The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
7SUW
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BU of 7suw by Molmil
Carbonic Anhydrase IX-mimic with 2-((3-Aminopropyl)(phenethyl)amino)-N-(furan-2-ylmethyl)-N-(4-sulfamoylphenethyl)acetamide
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine, ...
Authors:McKenna, R, Combs, J.E.
Deposit date:2021-11-18
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.456 Å)
Cite:The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
7SUY
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BU of 7suy by Molmil
Carbonic Anhydrase IX-mimic Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-N-(4-sulfamoylphenethyl)acetamide
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
Authors:Combs, J.E, McKenna, R.
Deposit date:2021-11-18
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.405 Å)
Cite:The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
7SV1
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BU of 7sv1 by Molmil
Carbonic Anhydrase IX-mimic Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
Authors:Combs, J.E, McKenna, R.
Deposit date:2021-11-18
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.559 Å)
Cite:The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
5YUJ
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BU of 5yuj by Molmil
CO2 release in human carbonic anhydrase II crystals: reveal histidine 64 and solvent dynamics
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION
Authors:Kim, C.U, Park, S.Y, McKenna, R.
Deposit date:2017-11-22
Release date:2018-08-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Tracking solvent and protein movement during CO2 release in carbonic anhydrase II crystals.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
7T2Q
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BU of 7t2q by Molmil
PEGylated Calmodulin-1 (K148U)
Descriptor: CALCIUM ION, Calmodulin-1, MAGNESIUM ION, ...
Authors:Mackay, J.P, Payne, R.J, Patel, K, Dowman, L.J.
Deposit date:2021-12-06
Release date:2022-10-26
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Site-selective photocatalytic functionalization of peptides and proteins at selenocysteine.
Nat Commun, 13, 2022
7T8F
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BU of 7t8f by Molmil
G93A mutant of human SOD1 bound with Ebselen in P21 space group
Descriptor: ACETATE ION, N-phenyl-2-selanylbenzamide, Superoxide dismutase [Cu-Zn], ...
Authors:Amporndanai, K, Hasnain, S.S.
Deposit date:2021-12-16
Release date:2023-01-25
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Ebselen analogues delay disease onset and its course in fALS by on-target SOD-1 engagement.
Sci Rep, 14, 2024
7T8G
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BU of 7t8g by Molmil
G93A mutant of human SOD1 bound with MR6-8-2 in P21 space group
Descriptor: ACETATE ION, SELENIUM ATOM, SULFATE ION, ...
Authors:Amporndanai, K, Hasnain, S.S.
Deposit date:2021-12-16
Release date:2023-01-25
Last modified:2024-09-25
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Ebselen analogues delay disease onset and its course in fALS by on-target SOD-1 engagement.
Sci Rep, 14, 2024
7T8E
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BU of 7t8e by Molmil
G93A mutant of human SOD1 in P21 space group
Descriptor: ACETATE ION, SULFATE ION, Superoxide dismutase [Cu-Zn], ...
Authors:Amporndanai, K, Hasnain, S.S.
Deposit date:2021-12-16
Release date:2023-01-25
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Ebselen analogues delay disease onset and its course in fALS by on-target SOD-1 engagement.
Sci Rep, 14, 2024

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