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PDB: 478 results

8C1E
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Aurora A kinase in complex with TPX2-inhibitor 9
Descriptor: 4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ...
Authors:Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M.
Deposit date:2022-12-20
Release date:2024-01-10
Last modified:2024-09-25
Method:X-RAY DIFFRACTION (2.798 Å)
Cite:Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
8C1I
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Aurora A kinase in complex with TPX2-inhibitor 10
Descriptor: (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ...
Authors:Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M.
Deposit date:2022-12-20
Release date:2024-01-10
Last modified:2024-09-25
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
5CP9
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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
5COE
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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:2024-10-09
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
5CGM
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BU of 5cgm by Molmil
Structure of Mycobacterium thermoresistibile GlgE in complex with maltose at 1.95A resolution
Descriptor: 1,2-ETHANEDIOL, Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase, CHLORIDE ION, ...
Authors:Mendes, V, Blaszczyk, M, Maranha, A, Empadinhas, N, Blundell, T.L.
Deposit date:2015-07-09
Release date:2015-12-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure of Mycobacterium thermoresistibile GlgE defines novel conformational states that contribute to the catalytic mechanism.
Sci Rep, 5, 2015
5CIM
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Structure of Mycobacterium thermoresistibile GlgE in complex with maltose (cocrystallisation with maltose-1-phosphate) at 3.32A resolution
Descriptor: Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
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 (3.32 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
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
2C81
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Crystal structures of the PLP- and PMP-bound forms of BtrR, a dual functional aminotransferase involved in butirosin biosynthesis.
Descriptor: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, GLUTAMINE-2-DEOXY-SCYLLO-INOSOSE AMINOTRANSFERASE
Authors:Popovic, B, Tang, X, Chirgadze, D.Y, Huang, F, Blundell, T.L, Spencer, J.B.
Deposit date:2005-11-30
Release date:2006-08-16
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structures of the PLP- and PMP-bound forms of BtrR, a dual functional aminotransferase involved in butirosin biosynthesis.
Proteins, 65, 2006
1B8Y
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BU of 1b8y by Molmil
X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXED WITH NON-PEPTIDE INHIBITORS: IMPLICATIONS FOR INHIBITOR SELECTIVITY
Descriptor: CALCIUM ION, PROTEIN (STROMELYSIN-1), SULFATE ION, ...
Authors:Pavlovsky, A.G, Williams, M.G, Ye, Q.-Z, Ortwine, D.F, Purchase II, C.F, White, A.D, Dhanaraj, V, Roth, B.D, Johnson, L.L, Hupe, D, Humblet, C, Blundell, T.L.
Deposit date:1999-02-03
Release date:1999-08-31
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity.
Protein Sci., 8, 1999
1BET
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BU of 1bet by Molmil
NEW PROTEIN FOLD REVEALED BY A 2.3 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF NERVE GROWTH FACTOR
Descriptor: BETA-NERVE GROWTH FACTOR
Authors:Mcdonald, N.Q, Lapatto, R, Murray-Rust, J, Gunning, J, Wlodawer, A, Blundell, T.L.
Deposit date:1993-04-08
Release date:1994-05-31
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:New protein fold revealed by a 2.3-A resolution crystal structure of nerve growth factor.
Nature, 354, 1991
2C7T
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BU of 2c7t by Molmil
CRYSTAL STRUCTURE OF THE PLP-BOUND FORM OF BTRR, A DUAL FUNCTIONAL AMINOTRANSFERASE INVOLVED IN BUTIROSIN BIOSYNTHESIS.
Descriptor: GLUTAMINE-2-DEOXY-SCYLLO-INOSOSE AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION
Authors:Popovic, B, Tang, X, Chirgadze, D.Y, Huang, F, Blundell, T.L, Spencer, J.B.
Deposit date:2005-11-29
Release date:2006-08-16
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of the PLP- and PMP-bound forms of BtrR, a dual functional aminotransferase involved in butirosin biosynthesis.
Proteins, 65, 2006
1TJ6
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BU of 1tj6 by Molmil
Crystal structure of the Xenopus tropicalis Spred1 EVH-1 domain
Descriptor: Spred1
Authors:Harmer, N.J, Sivak, J, Amaya, E, Blundell, T.L.
Deposit date:2004-06-03
Release date:2005-08-16
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:1.65A Crystal structure of the X. tropicalis Spred1 Enabled/Vasodilator-stimulated phosphoprotein homology-1 domain
To be Published
5CT2
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BU of 5ct2 by Molmil
The structure of the NK1 fragment of HGF/SF complexed with CAPS
Descriptor: 3-CYCLOHEXYL-1-PROPYLSULFONIC 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
1RQF
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BU of 1rqf by Molmil
Structure of CK2 beta subunit crystallized in the presence of a p21WAF1 peptide
Descriptor: Casein kinase II beta chain, Disordered segment of Cyclin-dependent kinase inhibitor 1, UNKNOWN, ...
Authors:Bertrand, L, Sayed, M.F, Pei, X.-Y, Parisini, E, Dhanaraj, V, Bolanos-Garcia, V.M, Allende, J.E, Blundell, T.L.
Deposit date:2003-12-05
Release date:2004-10-05
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Structure of the regulatory subunit of CK2 in the presence of a p21WAF1 peptide demonstrates flexibility of the acidic loop.
Acta Crystallogr.,Sect.D, 60, 2004
1AW8
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BU of 1aw8 by Molmil
PYRUVOYL DEPENDENT ASPARTATE DECARBOXYLASE
Descriptor: L-ASPARTATE-ALPHA-DECARBOXYLASE
Authors:Albert, A, Dhanaraj, V, Genschel, U, Khan, G, Ramjee, M.K, Pulido, R, Sybanda, B.L, von Delf, F, Witty, M, Blundell, T.L, Smith, A.G, Abell, C.
Deposit date:1997-10-12
Release date:1998-04-29
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of aspartate decarboxylase at 2.2 A resolution provides evidence for an ester in protein self-processing.
Nat.Struct.Biol., 5, 1998
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:2024-10-23
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
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
5EYR
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BU of 5eyr by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 5 at 1.57A resolution
Descriptor: 3-[1-[4-(methylaminomethyl)phenyl]piperidin-4-yl]-1-pyrrolidin-1-yl-propan-1-one, EthR
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-25
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.57 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
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
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

226707

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