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PDB: 477 results

7NNW
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BU of 7nnw by Molmil
Crystal structure of Mycobacterium tuberculosis ArgF in complex with methyl 4-hydroxy-3-iodobenzoate.
Descriptor: Ornithine carbamoyltransferase, PHOSPHATE ION, methyl 3-iodanyl-4-oxidanyl-benzoate
Authors:Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L.
Deposit date:2021-02-25
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
1QGX
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BU of 1qgx by Molmil
X-RAY STRUCTURE OF YEAST HAL2P
Descriptor: 3',5'-ADENOSINE BISPHOSPHATASE, ADENOSINE MONOPHOSPHATE, BETA-MERCAPTOETHANOL, ...
Authors:Albert, A, Yenush, L, Gil-Mascarell, M.R, Rodriguez, P.L, Patel, J, Martinez-Ripoll, M, Blundell, T.L, Serrano, R.
Deposit date:1999-05-10
Release date:2000-01-04
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray structure of yeast Hal2p, a major target of lithium and sodium toxicity, and identification of framework interactions determining cation sensitivity.
J.Mol.Biol., 295, 2000
5F08
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BU of 5f08 by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 14 at 1.92A resolution
Descriptor: HTH-type transcriptional regulator EthR, ~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-27
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
5EZG
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BU of 5ezg by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 22 at 1.84A resolution
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-26
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
5F0H
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BU of 5f0h by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 28 at 1.99A resolution
Descriptor: 3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide, HTH-type transcriptional regulator EthR
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-27
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
5F1J
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BU of 5f1j by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 1 at 1.63A resolution
Descriptor: 3-cyclopentyl-1-pyrrolidin-1-yl-propan-1-one, HTH-type transcriptional regulator EthR
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-30
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.631 Å)
Cite:A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
5EZH
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BU of 5ezh by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 21 at 1.7A resolution
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-26
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
5F0C
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BU of 5f0c by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 4 at 1.87A resolution
Descriptor: 3-cyclopentyl-~{N}-(3-piperidin-1-ylphenyl)propanamide, HTH-type transcriptional regulator EthR, SULFATE ION
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-27
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
5F0F
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BU of 5f0f by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 15 at 1.76A resolution
Descriptor: 4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile, HTH-type transcriptional regulator EthR, SULFATE ION
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-27
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
5F27
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BU of 5f27 by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 2 at 1.68A resolution
Descriptor: HTH-type transcriptional regulator EthR, ~{N}-methyl-1-(4-piperidin-1-ylphenyl)methanamine
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-12-01
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.684 Å)
Cite:A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
5F04
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BU of 5f04 by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 3 at 1.84A resolution
Descriptor: 1,2-ETHANEDIOL, 3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-diazinan-1-yl]propan-1-one, GLYCEROL, ...
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-27
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
1IHO
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BU of 1iho by Molmil
CRYSTAL APO-STRUCTURE OF PANTOTHENATE SYNTHETASE FROM E. COLI
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, PANTOATE--BETA-ALANINE LIGASE
Authors:von Delft, F, Lewendon, A, Dhanaraj, V, Blundell, T.L, Abell, C, Smith, A.
Deposit date:2001-04-19
Release date:2001-05-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The crystal structure of E. coli pantothenate synthetase confirms it as a member of the cytidylyltransferase superfamily.
Structure, 9, 2001
4EFK
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BU of 4efk by Molmil
Pantothenate synthetase in complex with N,N-DIMETHYLTHIOPHENE-3-SULFONAMIDE
Descriptor: ETHANOL, GLYCEROL, IMIDAZOLE, ...
Authors:Ciulli, A, Silvestre, H.L, Blundell, T.L, Abell, C.
Deposit date:2012-03-29
Release date:2013-03-13
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
5CP9
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BU of 5cp9 by Molmil
The structure of the NK1 fragment of HGF/SF complexed with MB605
Descriptor: 1,2-ETHANEDIOL, 3-(furan-2-yl)propanoic acid, Hepatocyte growth factor
Authors:Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E.
Deposit date:2015-07-21
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
1PDA
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BU of 1pda by Molmil
STRUCTURE OF PORPHOBILINOGEN DEAMINASE REVEALS A FLEXIBLE MULTIDOMAIN POLYMERASE WITH A SINGLE CATALYTIC SITE
Descriptor: 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid, ACETIC ACID, PORPHOBILINOGEN DEAMINASE
Authors:Louie, G.V, Brownlie, P.D, Lambert, R, Cooper, J.B, Blundell, T.L, Wood, S.P, Warren, M.J, Woodcock, S.C, Jordan, P.M.
Deposit date:1992-11-17
Release date:1993-10-31
Last modified:2019-08-14
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Structure of porphobilinogen deaminase reveals a flexible multidomain polymerase with a single catalytic site.
Nature, 359, 1992
5COE
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BU of 5coe by Molmil
The structure of the NK1 fragment of HGF/SF complexed with HEPES
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Hepatocyte growth factor
Authors:Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Ascher, D.B, Chirgadze, D.Y, Blundell, T.L, Gherardi, E.
Deposit date:2015-07-20
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
5CJ5
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BU of 5cj5 by Molmil
Structure of Mycobacterium thermoresistibile GlgE APO form at 3.13A resolution
Descriptor: Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase
Authors:Mendes, V, Blaszczyk, M, Maranha, A, Empadinhas, N, Blundell, T.L.
Deposit date:2015-07-13
Release date:2015-12-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.13 Å)
Cite:Structure of Mycobacterium thermoresistibile GlgE defines novel conformational states that contribute to the catalytic mechanism.
Sci Rep, 5, 2015
5CSQ
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BU of 5csq by Molmil
The structure of the NK1 fragment of HGF/SF complexed with MOPS
Descriptor: 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Hepatocyte growth factor
Authors:Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E.
Deposit date:2015-07-23
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
5CS9
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BU of 5cs9 by Molmil
The structure of the NK1 fragment of HGF/SF complexed with MES
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hepatocyte growth factor
Authors:Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E.
Deposit date:2015-07-23
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
5CT1
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BU of 5ct1 by Molmil
The structure of the NK1 fragment of HGF/SF complexed with CHES
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Hepatocyte growth factor
Authors:Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E.
Deposit date:2015-07-23
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
5CS1
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BU of 5cs1 by Molmil
The structure of the NK1 fragment of HGF/SF
Descriptor: Hepatocyte growth factor
Authors:Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E.
Deposit date:2015-07-23
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
1NK1
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BU of 1nk1 by Molmil
NK1 FRAGMENT OF HUMAN HEPATOCYTE GROWTH FACTOR/SCATTER FACTOR (HGF/SF) AT 2.5 ANGSTROM RESOLUTION
Descriptor: PROTEIN (HEPATOCYTE GROWTH FACTOR PRECURSOR)
Authors:Chirgadze, D.Y, Hepple, J.P, Zhou, H, Byrd, R.A, Blundell, T.L, Gherardi, E.
Deposit date:1998-08-20
Release date:1999-01-13
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of the NK1 fragment of HGF/SF suggests a novel mode for growth factor dimerization and receptor binding.
Nat.Struct.Biol., 6, 1999
5CS5
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BU of 5cs5 by Molmil
The structure of the NK1 fragment of HGF/SF complexed with PIPES
Descriptor: Hepatocyte growth factor, PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)
Authors:Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E.
Deposit date:2015-07-23
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
5CT3
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BU of 5ct3 by Molmil
The structure of the NK1 fragment of HGF/SF complexed with 2FA
Descriptor: 3-hydroxypropane-1-sulfonic acid, Hepatocyte growth factor
Authors:Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E.
Deposit date:2015-07-23
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
5CS3
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BU of 5cs3 by Molmil
The structure of the NK1 fragment of HGF/SF complexed with (H)EPPS
Descriptor: 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC ACID, Hepatocyte growth factor
Authors:Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E.
Deposit date:2015-07-23
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015

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