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3A0W
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BU of 3a0w by Molmil
Catalytic domain of histidine kinase ThkA (TM1359) for MAD phasing (nucleotide free form 2, orthorombic)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(ETHYLMERCURI-THIO)-BENZOIC ACID, ETHYL MERCURY ION, ...
Authors:Yamada, S, Sugimoto, H, Kobayashi, M, Ohno, A, Nakamura, H, Shiro, Y.
Deposit date:2009-03-24
Release date:2009-10-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structure of PAS-linked histidine kinase and the response regulator complex
Structure, 17, 2009
3A0T
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BU of 3a0t by Molmil
Catalytic domain of histidine kinase ThkA (TM1359) in complex with ADP and Mg ion (trigonal)
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Sensor protein
Authors:Yamada, S, Sugimoto, H, Kobayashi, M, Ohno, A, Nakamura, H, Shiro, Y.
Deposit date:2009-03-24
Release date:2009-10-20
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Structure of PAS-linked histidine kinase and the response regulator complex
Structure, 17, 2009
3A0Z
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BU of 3a0z by Molmil
Catalytic domain of histidine kinase ThkA (TM1359) (nucleotide free form 4: isopropanol, orthorombic)
Descriptor: Sensor protein
Authors:Yamada, S, Sugimoto, H, Kobayashi, M, Ohno, A, Nakamura, H, Shiro, Y.
Deposit date:2009-03-25
Release date:2009-10-20
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure of PAS-linked histidine kinase and the response regulator complex
Structure, 17, 2009
2XX2
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BU of 2xx2 by Molmil
Macrolactone Inhibitor bound to HSP90 N-term
Descriptor: (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL
Authors:Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M.
Deposit date:2010-11-08
Release date:2011-11-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
2XX5
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BU of 2xx5 by Molmil
Macrolactone Inhibitor bound to HSP90 N-term
Descriptor: (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADECINE-10-CARBOXAMIDE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL
Authors:Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M.
Deposit date:2010-11-08
Release date:2011-11-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
2XD6
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BU of 2xd6 by Molmil
Hsp90 complexed with a resorcylic acid macrolactone.
Descriptor: (5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL
Authors:Roe, S.M, Prodromou, C, Pearl, L.H, Moody, C.J.
Deposit date:2010-04-29
Release date:2010-08-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Inhibition of Hsp90 with Resorcylic Acid Macrolactones. Synthesis and Binding Studies.
Chemistry, 16, 2010
2YGA
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BU of 2yga by Molmil
E88G-N92L Mutant of N-Term HSP90 complexed with Geldanamycin
Descriptor: ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GELDANAMYCIN
Authors:Roe, S.M, Prodromou, C, Pearl, L.H.
Deposit date:2011-04-12
Release date:2011-11-16
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Features of the Streptomyces Hygroscopicus Htpg Reveal How Partial Geldanamycin Resistance Can Arise with Mutation to the ATP Binding Pocket of a Eukaryotic Hsp90.
Faseb J., 25, 2011
2YGE
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BU of 2yge by Molmil
E88G-N92L Mutant of N-Term HSP90 complexed with Geldanamycin
Descriptor: ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GELDANAMYCIN, GLYCEROL
Authors:Roe, M, Prodromou, C, Pearl, L.H.
Deposit date:2011-04-14
Release date:2011-11-16
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.956 Å)
Cite:Features of the Streptomyces Hygroscopicus Htpg Reveal How Partial Geldanamycin Resistance Can Arise by Mutation to the ATP Binding Pocket of a Eukaryotic Hsp90.
Faseb J., 25, 2011
2YGF
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BU of 2ygf by Molmil
L89V, L93I and V136M Mutant of N-Term HSP90 complexed with Geldanamycin
Descriptor: ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GELDANAMYCIN, GLYCEROL
Authors:Roe, M, Prodromou, C, Pearl, L.H.
Deposit date:2011-04-14
Release date:2011-11-16
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Features of the Streptomyces Hygroscopicus Htpg Reveal How Partial Geldanamycin Resistance Can Arise by Mutation to the ATP Binding Pocket of a Eukaryotic Hsp90.
Faseb J., 25, 2011
3A0X
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BU of 3a0x by Molmil
Catalytic domain of histidine kinase ThkA (TM1359) (nucleotide free form 1: ammomium phosphate, monoclinic)
Descriptor: Sensor protein
Authors:Yamada, S, Sugimoto, H, Kobayashi, M, Ohno, A, Nakamura, H, Shiro, Y.
Deposit date:2009-03-25
Release date:2009-10-20
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structure of PAS-linked histidine kinase and the response regulator complex
Structure, 17, 2009
3C0E
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BU of 3c0e by Molmil
Yeast Hsp82 N-terminal domain: effects of mutants 98-99 KS-AA
Descriptor: ATP-dependent molecular chaperone HSP82
Authors:Immormino, R.M, Gewirth, D.T.
Deposit date:2008-01-19
Release date:2008-07-29
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structure of GRP94 with the Specific Mutation KS168-169AA with Bound Geldanamycin
To be Published
3C11
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BU of 3c11 by Molmil
Yeast Hsp82 N-terminal domain-Geldanamycin complex: effects of mutants 98-99 KS-AA
Descriptor: ATP-dependent molecular chaperone HSP82, GELDANAMYCIN, GLYCEROL
Authors:Immormino, R.M, Gewirth, D.T.
Deposit date:2008-01-21
Release date:2008-07-29
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal Structure of GRP94 with the Specific Mutation KS168-169AA with Bound Geldanamycin
To be Published
7C7O
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BU of 7c7o by Molmil
Crystal structure of E.coli DNA gyrase B in complex with 6-fluoro-8-(methylamino)-2-oxo-1,2-dihydroquinoline derivative
Descriptor: 4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B
Authors:Kamitani, M, Mima, M, Takeuchi, T, Ushiyama, F.
Deposit date:2020-05-26
Release date:2020-10-14
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Lead optimization of 8-(methylamino)-2-oxo-1,2-dihydroquinolines as bacterial type II topoisomerase inhibitors.
Bioorg.Med.Chem., 28, 2020
7C7N
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BU of 7c7n by Molmil
Crystal structure of E.coli DNA gyrase B in complex with 6-fluoro-8-(methylamino)-2-oxo-1,2-dihydroquinoline derivative
Descriptor: 4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B
Authors:Mima, M, Ushiyama, F.
Deposit date:2020-05-26
Release date:2020-10-14
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Lead optimization of 8-(methylamino)-2-oxo-1,2-dihydroquinolines as bacterial type II topoisomerase inhibitors.
Bioorg.Med.Chem., 28, 2020
4B6C
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BU of 4b6c by Molmil
Structure of the M. smegmatis GyrB ATPase domain in complex with an aminopyrazinamide
Descriptor: 6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrazine-2-carboxamide, DNA gyrase subunit B,DNA gyrase subunit B,DNA gyrase subunit B, SODIUM ION
Authors:Tucker, J.A, Shirude, P.S, Madhavapeddi, P, Hussein, S, Basu, R, Ghorpade, S.
Deposit date:2012-08-09
Release date:2013-01-23
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Aminopyrazinamides: novel and specific GyrB inhibitors that kill replicating and nonreplicating Mycobacterium tuberculosis.
ACS Chem. Biol., 8, 2013
4ASA
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BU of 4asa by Molmil
The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90
Descriptor: ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, CHLORIDE ION, [(3R,5S,6R,7R,12E)-5,11-dimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
Authors:Roe, S.M, Prodromou, C.
Deposit date:2012-04-30
Release date:2013-04-03
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Synthesis of 19-Substituted Geldanamycins with Altered Conformations and Their Binding to Heat Shock Protein Hsp90.
Nat.Chem., 5, 2013
4ASB
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BU of 4asb by Molmil
The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90
Descriptor: (4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
Authors:Roe, S.M, Prodromou, C.
Deposit date:2012-04-30
Release date:2013-04-03
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (3.08 Å)
Cite:Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90.
Nat Chem, 5, 2013
7DOR
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BU of 7dor by Molmil
E. coli GyrB ATPase domain in complex with 4-nitropheno
Descriptor: 1H-benzimidazol-2-amine, DNA gyrase subunit B, P-NITROPHENOL, ...
Authors:Yu, Y, Zhou, H.
Deposit date:2020-12-16
Release date:2021-10-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021
7DPR
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BU of 7dpr by Molmil
E. coli GyrB ATPase domain in complex with methyl 3,4-dihydroxybenzoate
Descriptor: 1H-benzimidazol-2-amine, DNA gyrase subunit B, PHOSPHATE ION, ...
Authors:Yu, Y, Zhou, H.
Deposit date:2020-12-21
Release date:2021-10-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021
7DPS
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BU of 7dps by Molmil
E. coli GyrB ATPase domain in complex with Methyl 4-hydroxycinnamate
Descriptor: 1H-benzimidazol-2-amine, DNA gyrase subunit B, PHOSPHATE ION, ...
Authors:Yu, Y, Zhou, H.
Deposit date:2020-12-21
Release date:2021-10-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021
7DQH
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BU of 7dqh by Molmil
E. coli GyrB ATPase domain in complex with 2-hydroxybenzamide
Descriptor: 1H-benzimidazol-2-amine, DNA gyrase subunit B, PHOSPHATE ION, ...
Authors:Yu, Y, Zhou, H.
Deposit date:2020-12-23
Release date:2021-10-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021
7DQI
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BU of 7dqi by Molmil
E. coli GyrB ATPase domain in complex with Esculetin
Descriptor: 1H-benzimidazol-2-amine, 6,7-bis(oxidanyl)chromen-2-one, DNA gyrase subunit B, ...
Authors:Yu, Y, Zhou, H.
Deposit date:2020-12-23
Release date:2021-10-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021
7DQJ
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BU of 7dqj by Molmil
E. coli GyrB ATPase domain in complex with 3,4-Dihydroxyacetophenone
Descriptor: 1-[3,4-bis(oxidanyl)phenyl]ethanone, 1H-benzimidazol-2-amine, DNA gyrase subunit B, ...
Authors:Yu, Y, Zhou, H.
Deposit date:2020-12-24
Release date:2021-10-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021
7DQF
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BU of 7dqf by Molmil
E. coli GyrB ATPase domain in complex with methyl 2,4-dihydroxybenzoate
Descriptor: 1H-benzimidazol-2-amine, DNA gyrase subunit B, PHOSPHATE ION, ...
Authors:Yu, Y, Zhou, H.
Deposit date:2020-12-23
Release date:2021-10-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021
7DQU
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BU of 7dqu by Molmil
E. coli GyrB ATPase domain in complex with methyl 4-hydroxybenzoate
Descriptor: 1H-benzimidazol-2-amine, 4-HYDROXY-BENZOIC ACID METHYL ESTER, DNA gyrase subunit B, ...
Authors:Yu, Y, Zhou, H.
Deposit date:2020-12-24
Release date:2021-10-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Bioorg.Chem., 114, 2021

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