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PDB: 67 results
1Q3T
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BU of 1q3t by Molmil
Solution structure and function of an essential CMP kinase of Streptococcus pneumoniae
Descriptor: Cytidylate kinase
Authors:Yu, L, Mack, J, Hajduk, P.J, Kakavas, S.J, Saiki, A.Y, Lerner, C.G, Olejniczak, E.T.
Deposit date:2003-07-31
Release date:2004-08-03
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Solution structure and function of an essential CMP kinase of Streptococcus pneumoniae
Protein Sci., 12, 2003
1IB8
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BU of 1ib8 by Molmil
SOLUTION STRUCTURE AND FUNCTION OF A CONSERVED PROTEIN SP14.3 ENCODED BY AN ESSENTIAL STREPTOCOCCUS PNEUMONIAE GENE
Descriptor: CONSERVED PROTEIN SP14.3
Authors:Yu, L, Gunasekera, A.H, Mack, J, Olejniczak, E.T, Chovan, L.E, Ruan, X, Towne, D.L, Lerner, C.G, Fesik, S.W.
Deposit date:2001-03-27
Release date:2002-03-27
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:SOLUTION STRUCTURE AND FUNCTION OF A CONSERVED PROTEIN SP14.3 ENCODED BY AN ESSENTIAL STREPTOCOCCUS PNEUMONIAE GENE
J.Mol.Biol., 311, 2001
5LQC
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BU of 5lqc by Molmil
Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Descriptor: Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Authors:Ehler, A, Ellermann, M, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-16
Release date:2016-08-31
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.903 Å)
Cite:no title yet
To be published
5LQN
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BU of 5lqn by Molmil
Crystal Structure of COMT in complex with 2-[(3-chlorophenoxy)methyl]-4-methyl-5-(1H-pyrazol-5-yl)-1,3-thiazole
Descriptor: 2-[(3-chloranylphenoxy)methyl]-4-methyl-5-(1~{H}-pyrazol-5-yl)-1,3-thiazole, Catechol O-methyltransferase
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-17
Release date:2016-10-05
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Crystal Structure of COMT in complex with 2-[(3-chlorophenoxy)methyl]-4-methyl-5-(1H-pyrazol-5-yl)-1,3-thiazole
To be published
5LQU
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BU of 5lqu by Molmil
Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Descriptor: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Lerner, C, Ellermann, M, Rudolph, M.G.
Deposit date:2016-08-17
Release date:2016-10-05
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
To be published
5LQR
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BU of 5lqr by Molmil
Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-17
Release date:2016-10-05
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
To be published
5LSA
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BU of 5lsa by Molmil
human catechol O-methyltransferase in complex with SAM and DNC at 1.50A
Descriptor: 3,5-DINITROCATECHOL, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-24
Release date:2016-09-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:human catechol O-methyltransferase in complex with SAM and DNC at 1.50A
To Be Published
5LQK
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BU of 5lqk by Molmil
Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-[(4-methylphenyl)methyl]benzamide
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-17
Release date:2016-08-31
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Crystal Structure of COMT
To be published
7FVX
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BU of 7fvx by Molmil
Crystal Structure of human FABP4 in complex with 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid, i.e. SMILES c1ccc2c(c1)C(=C(N2C)c1ccccc1)[C@@H]1CC[C@@H](CC1)C(=O)O with IC50=0.048 microM
Descriptor: (1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid, Fatty acid-binding protein, adipocyte
Authors:Ehler, A, Benz, J, Obst, U, Lerner, C, Rudolph, M.G.
Deposit date:2023-04-27
Release date:2023-06-14
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Crystal Structure of a human FABP4 complex
To be published
5LR6
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BU of 5lr6 by Molmil
Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-18
Release date:2016-08-31
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
To be published
5LQJ
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BU of 5lqj by Molmil
Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
Descriptor: 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-17
Release date:2016-09-28
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
To be published
5P94
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BU of 5p94 by Molmil
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide at 1.20A
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide, CHLORIDE ION, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-29
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P9W
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BU of 5p9w by Molmil
rat catechol O-methyltransferase in complex with 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-10-19
Release date:2017-11-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Crystal Structure of a COMT complex
To be published
5PA3
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BU of 5pa3 by Molmil
humanized COMT in complex with 8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-one
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one, CHLORIDE ION, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-10-19
Release date:2017-11-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P9B
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BU of 5p9b by Molmil
rat catechol O-methyltransferase in complex with N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide at 1.45A
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-30
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Crystal Structure of a COMT complex
To be published
5PA1
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BU of 5pa1 by Molmil
rat catechol O-methyltransferase in complex with SAH and 6-(4-fluorophenyl)quinolin-8-ol
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-(4-fluorophenyl)quinolin-8-ol, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-10-19
Release date:2017-11-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P96
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BU of 5p96 by Molmil
rat catechol O-methyltransferase in complex with N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.40A
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-30
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P91
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BU of 5p91 by Molmil
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide at 1.20A
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide, CHLORIDE ION, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-29
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystal Structure of a COMT complex
To be published
5PA6
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BU of 5pa6 by Molmil
humanized rat COMT in complex with 7-(4-fluorophenyl)quinoxalin-5-ol
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 7-(4-fluorophenyl)quinoxalin-5-ol, CHLORIDE ION, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-10-19
Release date:2017-11-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P8X
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BU of 5p8x by Molmil
humanized rat catechol O-methyltransferase in complex with N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.31A
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-29
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P95
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BU of 5p95 by Molmil
rat catechol O-methyltransferase in complex with N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.30A
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-30
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P97
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BU of 5p97 by Molmil
rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide at 1.30A
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide, CHLORIDE ION, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-30
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Crystal Structure of a COMT complex
To be published
5PA2
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BU of 5pa2 by Molmil
humanized rat COMT in complex with 7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-10-19
Release date:2017-11-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P93
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BU of 5p93 by Molmil
humanized rat catechol O-methyltransferase in complex with single conformation of 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide at 1.24A
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide, CHLORIDE ION, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-08-29
Release date:2017-08-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Crystal Structure of a COMT complex
To be published
5P9X
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BU of 5p9x by Molmil
humanized rat catechol O-methyltransferase in complex with N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ...
Authors:Ehler, A, Lerner, C, Rudolph, M.G.
Deposit date:2016-10-19
Release date:2017-11-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Crystal Structure of a COMT complex
To be published

 

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