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6DCY
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BU of 6dcy by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 5-hydroxy-2-methyl-4-oxo-4H-pyran-3-carboxylic acid
Descriptor: 5-hydroxy-2-methyl-4-oxo-4H-pyran-3-carboxylic acid, MANGANESE (II) ION, Polymerase acidic protein
Authors:Dick, B.L, Morrison, C.N, Cohen, S.M.
Deposit date:2018-05-08
Release date:2018-11-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structure-Activity Relationships in Metal-Binding Pharmacophores for Influenza Endonuclease.
J. Med. Chem., 61, 2018
4Q9Y
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BU of 4q9y by Molmil
Crystal structure of 3-methylthiophenol bound to human carbonic anhydrase II
Descriptor: 3-methylbenzenethiol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-05-02
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q7S
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BU of 4q7s by Molmil
Crystal Structure of 1-hydroxy-4-methylpyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-4-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q81
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BU of 4q81 by Molmil
Crystal structure of 1-hydroxy-4,6-dimethylpyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-4,6-dimethylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q8Z
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BU of 4q8z by Molmil
Crystal structure of 1-hydroxy-4-methylpyridin-2(1H)-one bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-4-methylpyridin-2(1H)-one, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-28
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
2J0A
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BU of 2j0a by Molmil
Structure of the catalytic domain of mouse Manic Fringe
Descriptor: BETA-1,3-N-ACETYLGLUCOSAMINYLTRANSFERASE MANIC FRINGE, POTASSIUM ION, SULFATE ION
Authors:Jinek, M, Chen, Y.-W, Clausen, H, Cohen, S.M, Conti, E.
Deposit date:2006-08-01
Release date:2006-09-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Insights Into the Notch-Modifying Glycosyltransferase Fringe
Nat.Struct.Mol.Biol., 13, 2006
2J0B
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BU of 2j0b by Molmil
Structure of the catalytic domain of mouse Manic Fringe in complex with UDP and manganese
Descriptor: BETA-1,3-N-ACETYLGLUCOSAMINYLTRANSFERASE MANIC FRINGE, MANGANESE (II) ION, POTASSIUM ION, ...
Authors:Jinek, M, Chen, Y.-W, Clausen, H, Cohen, S.M, Conti, E.
Deposit date:2006-08-01
Release date:2006-09-04
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Insights Into the Notch-Modifying Glycosyltransferase Fringe
Nat.Struct.Mol.Biol., 13, 2006
8T5W
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BU of 8t5w by Molmil
Influenza PAN endonuclease I38T mutant with Baloxavir
Descriptor: Baloxavir acid, MANGANESE (II) ION, Polymerase acidic protein
Authors:Kohlbrand, A.J, Cohen, S.M.
Deposit date:2023-06-14
Release date:2024-06-12
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural Studies of Inhibitors with Clinically Relevant Influenza Endonuclease Variants.
Biochemistry, 63, 2024
1LU5
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BU of 1lu5 by Molmil
2.4 Angstrom Crystal Structure of the Asymmetric Platinum Complex {Pt(ammine)(cyclohexylamine)}2+ Bound to a Dodecamer DNA Duplex
Descriptor: 5'-D(*CP*CP*TP*CP*TP*GP*GP*TP*CP*TP*CP*C)-3', 5'-D(*GP*GP*AP*GP*AP*CP*CP*AP*GP*AP*GP*G)-3', CIS-(AMMINE)(CYCLOHEXYLAMINE)PLATINUM(II) COMPLEX
Authors:Silverman, A.P, Bu, W, Cohen, S.M, Lippard, S.J.
Deposit date:2002-05-21
Release date:2002-12-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:2.4-A Crystal Structure of the Asymmetric Platinum Complex {Pt(ammine)(cyclohexylamine)}2+ Bound to a Dodecamer DNA Duplex
J.Biol.Chem., 277, 2002
6XCF
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BU of 6xcf by Molmil
Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with noncovalent inhibitor 59
Descriptor: (3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide, Botulinum neurotoxin type A, ZINC ION
Authors:Tararina, M.A, Allen, K.N.
Deposit date:2020-06-08
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.
J.Med.Chem., 63, 2020
6XCB
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BU of 6xcb by Molmil
Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 20
Descriptor: Botulinum neurotoxin type A, N-hydroxy-6-sulfanylhexanamide, ZINC ION
Authors:Tararina, M.A, Allen, K.N.
Deposit date:2020-06-08
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.
J.Med.Chem., 63, 2020
6XCC
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BU of 6xcc by Molmil
Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 21
Descriptor: Botulinum neurotoxin type A, N-hydroxy-5-sulfanylpentanamide, ZINC ION
Authors:Tararina, M.A, Allen, K.N.
Deposit date:2020-06-08
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.
J.Med.Chem., 63, 2020
6XCE
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BU of 6xce by Molmil
Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 53
Descriptor: (3S)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-(3-sulfanylpropyl)pentanediamide, Botulinum neurotoxin type A
Authors:Tararina, M.A, Allen, K.N.
Deposit date:2020-06-08
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.
J.Med.Chem., 63, 2020
6XCD
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BU of 6xcd by Molmil
Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 22
Descriptor: Botulinum neurotoxin type A, N-hydroxy-7-sulfanylheptanamide, ZINC ION
Authors:Tararina, M.A, Allen, K.N.
Deposit date:2020-06-08
Release date:2021-06-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.
J.Med.Chem., 63, 2020
3M1K
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BU of 3m1k by Molmil
Carbonic Anhydrase in complex with fragment
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, ...
Authors:Schulze Wischeler, J, Heine, A, Klebe, G.
Deposit date:2010-03-05
Release date:2010-11-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Bidentate Zinc chelators for alpha-carbonic anhydrases that produce a trigonal bipyramidal coordination geometry.
Chemmedchem, 5, 2010
8EMU
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BU of 8emu by Molmil
Human Carbonic Anhydrase II Heterobifunctional Degraders
Descriptor: Carbonic anhydrase 2, MERCURIBENZOIC ACID, N-(2-methoxyethyl)-4-sulfamoylbenzamide, ...
Authors:Kohlbrand, A.J, O'Herin, C.B.
Deposit date:2022-09-28
Release date:2023-02-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Development of Human Carbonic Anhydrase II Heterobifunctional Degraders.
J.Med.Chem., 66, 2023
8FAL
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BU of 8fal by Molmil
Masking thiol reactivity with thioamide-based MBPs- carbonic anhydrase II complexed with benzo[d]thiazole-2(3H)-thione
Descriptor: 1,3-benzothiazole-2(3H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Kohlbrand, A.J, Seo, H.
Deposit date:2022-11-28
Release date:2023-03-01
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Masking thiol reactivity with thioamide, thiourea, and thiocarbamate-based MBPs.
Chem.Commun.(Camb.), 59, 2023
8EXG
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BU of 8exg by Molmil
Human Carbonic Anhydrase II bound N-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)-4-sulfamoylbenzamide
Descriptor: (4S)-5-amino-4-{1,3-dioxo-4-[(2-{2-[2-(4-sulfamoylbenzamido)ethoxy]ethoxy}ethyl)amino]-1,3-dihydro-2H-isoindol-2-yl}-5-oxopentanoic acid, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Kohlbrand, A.J, O'Herin, C.B.
Deposit date:2022-10-25
Release date:2023-02-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Development of Human Carbonic Anhydrase II Heterobifunctional Degraders.
J.Med.Chem., 2023
8FAU
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BU of 8fau by Molmil
Masking thiol reactivity with thioamide-based MBPs- carbonic anhydrase II complexed with 4-phenylthiazole-2(3H)-thione
Descriptor: 4-phenyl-1,3-thiazole-2(3H)-thione, Carbonic anhydrase 2, SULFATE ION, ...
Authors:Kohlbrand, A.J, Seo, H.
Deposit date:2022-11-28
Release date:2023-03-01
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Masking thiol reactivity with thioamide, thiourea, and thiocarbamate-based MBPs.
Chem.Commun.(Camb.), 59, 2023
8EXC
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BU of 8exc by Molmil
Human Carbonic Anhydrase II bound tert-butyl (3-(4-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)butoxy)propyl)carbamate
Descriptor: Carbonic anhydrase 2, MERCURIBENZOIC ACID, N-(3-{4-[3-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide, ...
Authors:Kohlbrand, A.J, O'Herin, C.B.
Deposit date:2022-10-25
Release date:2023-02-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Development of Human Carbonic Anhydrase II Heterobifunctional Degraders.
J.Med.Chem., 2023
8EYL
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BU of 8eyl by Molmil
Human Carbonic Anhydrase II with Tert-butyl (2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)carbamate
Descriptor: 2-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic acid, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Kohlbrand, A.J, O'Herin, C.B.
Deposit date:2022-10-27
Release date:2023-02-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Development of Human Carbonic Anhydrase II Heterobifunctional Degraders.
J.Med.Chem., 2023
5TH4
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BU of 5th4 by Molmil
Crystal Structure of 1-hydroxypyridine-2(1H)-thione bound to human carbonic anhydrase 2 L198G
Descriptor: 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Dick, B, Cohen, S.
Deposit date:2016-09-29
Release date:2017-04-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Effect of donor atom identity on metal-binding pharmacophore coordination.
J. Biol. Inorg. Chem., 22, 2017
5THJ
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BU of 5thj by Molmil
Crystal Structure of 2-hydroxycyclohepta-2,4,6-trien-1-one bound to human carbonic anhydrase 2
Descriptor: 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE, CITRIC ACID, Carbonic anhydrase 2, ...
Authors:Dick, B, Cohen, S.
Deposit date:2016-09-29
Release date:2017-04-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Effect of donor atom identity on metal-binding pharmacophore coordination.
J. Biol. Inorg. Chem., 22, 2017
5THI
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BU of 5thi by Molmil
Crystal Structure of 2-hydroxycyclohepta-2,4,6-trien-1-one bound to human carbonic anhydrase 2 L198G
Descriptor: 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE, CITRIC ACID, Carbonic anhydrase 2, ...
Authors:Dick, B, Cohen, S.
Deposit date:2016-09-29
Release date:2017-04-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Effect of donor atom identity on metal-binding pharmacophore coordination.
J. Biol. Inorg. Chem., 22, 2017
5TI0
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BU of 5ti0 by Molmil
Crystal Structure of 2-Hydroxycyclohepta-2,4,6-triene-1-thione bound to human carbonic anhydrase 2 L198G
Descriptor: 2-hydroxycyclohepta-2,4,6-triene-1-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Dick, B, Cohen, S.
Deposit date:2016-09-30
Release date:2017-04-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Effect of donor atom identity on metal-binding pharmacophore coordination.
J. Biol. Inorg. Chem., 22, 2017

221051

数据于2024-06-12公开中

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