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4CVY
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BU of 4cvy by Molmil
Crystal structure of the M. tuberculosis sulfate ester dioxygenase Rv3406 in complex with iron.
Descriptor: DIOXYGENASE RV3406/MT3514, FE (III) ION, NITRATE ION
Authors:Neres, J, Hartkoorn, R.C, Chiarelli, L.R, Gadupudi, R, Pasca, M, Mori, G, Farina, D, Salina, S, Makarov, V, Kolly, G.S, Molteni, E, Binda, C, Dhar, N, Ferrari, S, Brodin, P, Delorme, V, Landry, V, de Jesus Lopes Ribeiro, A.L, Saxena, P, Pojer, F, Venturelli, A, Carta, A, Luciani, R, Porta, A, Zanoni, G, De Rossi, E, Costi, M.P, Riccardi, G, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium Tuberculosis Through Noncovalent Inhibition of Dpre1.
Acs Chem.Biol., 10, 2015
7CB3
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BU of 7cb3 by Molmil
Crystal structure of type III polyketide synthase from Mycobacterium marinum
Descriptor: ACETATE ION, Chalcone/stilbene synthase, MYRISTIC ACID, ...
Authors:Pratap, S, Kant, A, Saxena, P, Krishnan, V.
Deposit date:2020-06-10
Release date:2022-06-15
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Crystal structure of type III polyketide synthase from Mycobacterium marinum.
To Be Published
7D41
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BU of 7d41 by Molmil
Crystal structure of type III polyketide synthase from Mycobacterium marinum - P 21 21 21 Space group
Descriptor: Chalcone synthase-like protein, Chalcone/stilbene synthase, OCTANOIC ACID (CAPRYLIC ACID)
Authors:Pratap, S, Kant, A, Saxena, P, Krishnan, V.
Deposit date:2020-09-21
Release date:2022-03-23
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.419 Å)
Cite:crystal structure of type III polyketide synthase from Mycobacterium marinum
To Be Published
5FMO
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BU of 5fmo by Molmil
Crystal structure and proteomics analysis of empty virus like particles of Cowpea mosaic virus
Descriptor: EMPTY VIRUS LIKE PARTICLES OF COWPEA MOSAIC VIRUS
Authors:Huynh, N, Hesketh, E.L, Saxena, P, Meshcheriakova, Y, Ku, Y.C, Hoang, L, Johnson, J.E, Ranson, N.A, Lomonossoff, G.P, Reddy, V.S.
Deposit date:2015-11-07
Release date:2016-03-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure and Proteomics Analysis of Empty Virus-Like Particles of Cowpea Mosaic Virus.
Structure, 24, 2016
5A32
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BU of 5a32 by Molmil
Electron cryo-microscopy of Cowpea Mosaic Virus containing RNA-1 (CPMVb)
Descriptor: RNA2 POLYPROTEIN
Authors:Hesketh, E.L, Meshcheriakova, Y, Dent, K.C, Saxena, P, Thompson, R, Cockburn, J.J, Lomonossoff, G.P, Ranson, N.A.
Deposit date:2015-05-27
Release date:2015-12-23
Last modified:2017-08-30
Method:ELECTRON MICROSCOPY (3.44 Å)
Cite:Mechanisms of assembly and genome packaging in an RNA virus revealed by high-resolution cryo-EM.
Nat Commun, 6, 2015
5A33
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BU of 5a33 by Molmil
Electron cryo-microscopy of Cowpea Mosaic Virus (CPMV) empty virus like particle (eVLP)
Descriptor: RNA2 POLYPROTEIN
Authors:Hesketh, E.L, Meshcheriakova, Y, Dent, K.C, Saxena, P, Thompson, R, Cockburn, J.J, Lomonossoff, G.P, Ranson, N.A.
Deposit date:2015-05-27
Release date:2015-12-23
Last modified:2017-08-30
Method:ELECTRON MICROSCOPY (3.04 Å)
Cite:Mechanisms of assembly and genome packaging in an RNA virus revealed by high-resolution cryo-EM.
Nat Commun, 6, 2015
4WCF
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BU of 4wcf by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor 9
Descriptor: 3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine, ACETATE ION, GLYCEROL, ...
Authors:Mangani, S, Di Pisa, F, Pozzi, C.
Deposit date:2014-09-04
Release date:2015-09-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
5VEB
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BU of 5veb by Molmil
Crystal structure of a Fab binding to extracellular domain 5 of Cadherin-6
Descriptor: 2-acetamido-2-deoxy-alpha-D-galactopyranose, Cadherin-6, SUCCINIC ACID, ...
Authors:Zhu, X, Bialucha, C.U, London, A, Clark, K, Hu, T.
Deposit date:2017-04-04
Release date:2017-06-07
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Discovery and Optimization of HKT288, a Cadherin-6-Targeting ADC for the Treatment of Ovarian and Renal Cancers.
Cancer Discov, 7, 2017
4WCD
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BU of 4wcd by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor 10
Descriptor: 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine, ACETATE ION, GLYCEROL, ...
Authors:Mangani, S, Di Pisa, F, Pozzi, C.
Deposit date:2014-09-04
Release date:2015-09-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
2YHU
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BU of 2yhu by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor WHF30
Descriptor: 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P.
Deposit date:2011-05-06
Release date:2012-05-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
2YHI
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BU of 2yhi by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor WH16
Descriptor: (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ...
Authors:Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P.
Deposit date:2011-05-03
Release date:2012-05-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
1TEE
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BU of 1tee by Molmil
Crystal structure of C205F mutant of PKS18 from Mycobacterium tuberculosis
Descriptor: pks18
Authors:Sankaranarayanan, R, Shanmugam, V.M, Rukmini, R.
Deposit date:2004-05-25
Release date:2004-08-03
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:A novel tunnel in mycobacterial type III polyketide synthase reveals the structural basis for generating diverse metabolites
Nat.Struct.Mol.Biol., 11, 2004
1TED
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BU of 1ted by Molmil
Crystal structure of a type III polyketide synthase PKS18 from Mycobacterium tuberculosis
Descriptor: MYRISTIC ACID, pks18
Authors:Sankaranarayanan, R, Shanmugam, V.M, Rukmini, R.
Deposit date:2004-05-25
Release date:2004-08-03
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:A novel tunnel in mycobacterial type III polyketide synthase reveals the structural basis for generating diverse metabolites
Nat.Struct.Mol.Biol., 11, 2004
5IZC
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BU of 5izc by Molmil
Trypanosoma brucei PTR1 in complex with inhibitor F032
Descriptor: ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Pozzi, C, Landi, G, Di Pisa, F, Mangani, S.
Deposit date:2016-03-25
Release date:2017-04-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
3E1H
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BU of 3e1h by Molmil
Crystal structure of a type III polyketide synthase PKSIIINc from Neurospora crassa
Descriptor: Putative uncharacterized protein
Authors:Goyal, A, Rahman, A, Sankaranarayanan, R.
Deposit date:2008-08-04
Release date:2008-08-26
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Structural insights into biosynthesis of resorcinolic lipids by a type III polyketide synthase in Neurospora crassa
J.Struct.Biol., 162, 2008
4O1X
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BU of 4o1x by Molmil
Crystal structure of human thymidylate synthase double mutant C195S-Y202C
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, SULFATE ION, ...
Authors:Pozzi, C, Mangani, S.
Deposit date:2013-12-16
Release date:2015-01-21
Last modified:2023-03-01
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Destabilizers of the thymidylate synthase homodimer accelerate its proteasomal degradation and inhibit cancer growth.
Elife, 11, 2022
4O1U
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BU of 4o1u by Molmil
Crystal structure of human thymidylate synthase mutant Y202C
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, SULFATE ION, ...
Authors:Pozzi, C, Mangani, S.
Deposit date:2013-12-16
Release date:2015-01-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Destabilizers of the thymidylate synthase homodimer accelerate its proteasomal degradation and inhibit cancer growth.
Elife, 11, 2022
4FGT
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BU of 4fgt by Molmil
Allosteric peptidic inhibitor of human thymidylate synthase that stabilizes inactive conformation of the enzyme.
Descriptor: CG peptide, SULFATE ION, Thymidylate synthase
Authors:Tochowicz, A, Finer-Moore, J, Stroud, R.M, Costi, M.P.
Deposit date:2012-06-04
Release date:2013-03-06
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Alanine mutants of the interface residues of human thymidylate synthase decode key features of the binding mode of allosteric anticancer peptides.
J.Med.Chem., 58, 2015
4P8T
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BU of 4p8t by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN129
Descriptor: (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-04-01
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4P8N
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BU of 4p8n by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN118
Descriptor: 3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4P8K
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BU of 4p8k by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty38c
Descriptor: 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, Probable decaprenylphosphoryl-beta-D-ribose oxidase
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4P8L
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BU of 4p8l by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty36c
Descriptor: 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4P8C
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BU of 4p8c by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127
Descriptor: (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4P8M
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BU of 4p8m by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114
Descriptor: (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol, 3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2014-03-31
Release date:2014-12-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Acs Chem.Biol., 10, 2015
4JEF
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BU of 4jef by Molmil
Crystal structure of human thymidylate synthase Y202A in inactive conformation.
Descriptor: SULFATE ION, Thymidylate synthase
Authors:Tochowicz, A, Stroud, R.M, Wade, R.C.
Deposit date:2013-02-26
Release date:2014-08-20
Last modified:2015-05-06
Method:X-RAY DIFFRACTION (2.311 Å)
Cite:Hotspots in an obligate homodimeric anticancer target. Structural and functional effects of interfacial mutations in human thymidylate synthase.
J.Med.Chem., 58, 2015

 

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