Author results

4FCP
  • Download 4fcp
  • View 4fcp
Molmil generated image of 4fcp
TARGETTING CONSERVED WATER MOLECULES: DESIGN OF 4-ARYL-5-CYANOPYRROLO [2,3-D] PYRIMIDINE HSP90 INHIBITORS USING FRAGMENT-BASED SCREENING AND STRUCTURE-BASED OPTIMIZATION
Descriptor:Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine
Authors:Davies, N.G.M., Browne, H., Davies, B., Foloppe, N., Geoffrey, S., Gibbons, B., Hart, T., Drysdale, M., Mansell, H., Massey, A., Matassova, N., Moore, J.D., Murray, J., Pratt, R., Ray, S., Roughley, S.D., Jensen, M.R., Schoepfer, J., Scriven, K., Simmonite, H., Stokes, S., Surgenor, A., Webb, P., Wright, L., Brough, P.
Deposit date:2012-05-25
Release date:2012-10-24
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
4FCQ
  • Download 4fcq
  • View 4fcq
Molmil generated image of 4fcq
TARGETING CONSERVED WATER MOLECULES: DESIGN OF 4-ARYL-5-CYANOPYRROLO[2,3-D]PYRIMIDINE HSP90 INHIBITORS USING FRAGMENT-BASED SCREENING AND STRUCTURE-BASED OPTIMIZATION
Descriptor:Heat shock protein HSP 90-alpha, 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Authors:Davies, N.G., Browne, H., Davis, B., Foloppe, N., Geoffrey, S., Gibbons, B., Hart, T., Drysdale, M.J., Mansell, H., Massey, A., Matassova, N., Moore, J.D., Murray, J., Pratt, R., Ray, S., Roughley, S.D., Jensen, M.R., Schoepfer, J., Scriven, K., Simmonite, H., Stokes, S., Surgenor, A., Webb, P., Wright, L., Brough, P.
Deposit date:2012-05-25
Release date:2012-10-24
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (2.151 Å)
Cite:Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
4FCR
  • Download 4fcr
  • View 4fcr
Molmil generated image of 4fcr
TARGETING CONSERVED WATER MOLECULES: DESIGN OF 4-ARYL-5-CYANOPYRROLO[2,3-D]PYRIMIDINE HSP90 INHIBITORS USING FRAGMENT-BASED SCREENING AND STRUCTURE-BASED OPTIMIZATION
Descriptor:Heat shock protein HSP 90-alpha, 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
Authors:Davies, N.G., Browne, H., Davis, B., Foloppe, N., Geoffrey, S., Gibbons, B., Hart, T., Drysdale, M.J., Mansell, H., Massey, A., Matassova, N., Moore, J.D., Murray, J., Pratt, R., Ray, S., Roughley, S.D., Jensen, M.R., Schoepfer, J., Scriven, K., Simmonite, H., Stokes, S., Surgenor, A., Webb, P., Wright, L., Brough, P.
Deposit date:2012-05-25
Release date:2012-10-24
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (1.698 Å)
Cite:Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
5LOF
  • Download 5lof
  • View 5lof
Molmil generated image of 5lof
CRYSTAL STRUCTURE OF THE MBP-MCL1 COMPLEX WITH HIGHLY SELECTIVE AND POTENT INHIBITOR OF MCL1
Descriptor:Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid
Authors:Dokurno, P., Kotschy, A., Szlavik, Z., Murray, J., Davidson, J., Csekei, M., Paczal, A., Szabo, Z., Sipos, S., Radics, G., Proszenyak, A., Balint, B., Ondi, L., Blasko, G., Robertson, A., Surgenor, A., Chen, I., Matassova, N., Smith, J., Pedder, C., Graham, C., Geneste, O.
Deposit date:2016-08-09
Release date:2016-10-26
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models.
Nature, 538, 2016
6GL8
  • Download 6gl8
  • View 6gl8
Molmil generated image of 6gl8
CRYSTAL STRUCTURE OF BCL-2 IN COMPLEX WITH THE NOVEL ORALLY ACTIVE INHIBITOR S55746
Descriptor:Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
Authors:Casara, P., Davidson, J., Claperon, A., Le Toumelin-Braizat, G., Vogler, M., Bruno, A., Chanrion, M., Lysiak-Auvity, G., Le Diguarher, T., Starck, J.B., Chen, I., Whitehead, N., Graham, C., Matassova, N., Dokurno, P., Pedder, C., Wang, Y., Qiu, S., Girard, A.M., Schneider, E., Grave, F., Studeny, A., Guasconi, G., Rocchetti, F., Maiga, S., Henlin, J.M., Colland, F., Kraus-Berthier, L., Le Gouill, S., Dyer, M.J.S., Hubbard, R., Wood, M., Amiot, M., Cohen, G.M., Hickman, J.A., Morris, E., Murray, J., Geneste, O.
Deposit date:2018-05-23
Release date:2018-11-07
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Oncotarget, 9, 2018
6QFI
  • Download 6qfi
  • View 6qfi
Molmil generated image of 6qfi
STRUCTURE OF HUMAN MCL-1 IN COMPLEX WITH BIM BH3 PEPTIDE
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, Bcl-2-like protein 11, ZINC ION
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-10
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QFM
  • Download 6qfm
  • View 6qfm
Molmil generated image of 6qfm
STRUCTURE OF HUMAN MCL-1 IN COMPLEX WITH PUMA BH3 PEPTIDE
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, Bcl-2-binding component 3, ZINC ION, ...
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-10
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QFQ
  • Download 6qfq
  • View 6qfq
Molmil generated image of 6qfq
STRUCTURE OF HUMAN MCL-1 IN COMPLEX WITH INDOLE ACID INHIBITOR
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-10
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QG8
  • Download 6qg8
  • View 6qg8
Molmil generated image of 6qg8
STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH PUMA BH3 PEPTIDE
Descriptor:Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, Bcl-2-binding component 3
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-10
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QGD
  • Download 6qgd
  • View 6qgd
Molmil generated image of 6qgd
STRUCTURE OF HUMAN MCL-1 IN COMPLEX WITH THIENOPYRIMIDINE INHIBITOR
Descriptor:Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid, ...
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-11
Release date:2019-06-12
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QGG
  • Download 6qgg
  • View 6qgg
Molmil generated image of 6qgg
STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH ANALOGUE OF ABT-737
Descriptor:Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, [(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-11
Release date:2019-06-12
Last modified:2019-09-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QGH
  • Download 6qgh
  • View 6qgh
Molmil generated image of 6qgh
STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH ABT-263
Descriptor:Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-11
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QGJ
  • Download 6qgj
  • View 6qgj
Molmil generated image of 6qgj
STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH FRAGMENT/ABT-263 HYBRID
Descriptor:Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, 4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-11
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QGK
  • Download 6qgk
  • View 6qgk
Molmil generated image of 6qgk
STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH THIQ-PHENYL PYRAZOLE COMPOUND
Descriptor:Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, 1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide, ACETATE ION
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-11
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
1OLN
  • Download 1oln
  • View 1oln
Molmil generated image of 1oln
MODEL FOR THIOSTREPTON ANTIBIOTIC BINDING TO L11 SUBSTRATE FROM 50S RIBOSOMAL RNA
Descriptor:50S RIBOSOMAL PROTEIN L11, THIOSTREPTON, RNA
Authors:Lentzen, G., Klinck, R., Matassova, N., Aboul-Ela, F., Murchie, A.I.H.
Deposit date:2003-08-08
Release date:2003-09-11
Last modified:2019-08-21
Method:SOLUTION NMR, THEORETICAL MODEL
Cite:Structural Basis for Contrasting Activities of Ribosome Binding Thiazole Antibiotics
Chem.Biol., 10, 2003
4V25
  • Download 4v25
  • View 4v25
Molmil generated image of 4v25
VER-246608, A NOVEL PAN-ISOFORM ATP COMPETITIVE INHIBITOR OF PYRUVATE DEHYDROGENASE KINASE, DISRUPTS WARBURG METABOLISM AND INDUCES CONTEXT- DEPENDENT CYTOSTASIS IN CANCER CELLS
Descriptor:[PYRUVATE DEHYDROGENASE (ACETYL-TRANSFERRING)] KINASE ISOZYME 2, MITOCHONDRIAL, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Moore, J.D., Staniszewska, A., Shaw, T., D'Alessandro, J., Davis, B., Surgenor, A., Baker, L., Matassova, N., Murray, J., Macias, A., Brough, P., Wood, M., Mahon, P.C.
Deposit date:2014-10-06
Release date:2014-12-03
Last modified:2019-10-09
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context-dependent cytostasis in cancer cells.
Oncotarget, 5, 2014
4V26
  • Download 4v26
  • View 4v26
Molmil generated image of 4v26
VER-246608, A NOVEL PAN-ISOFORM ATP COMPETITIVE INHIBITOR OF PYRUVATE DEHYDROGENASE KINASE, DISRUPTS WARBURG METABOLISM AND INDUCES CONTEXT- DEPENDENT CYTOSTASIS IN CANCER CELLS
Descriptor:[PYRUVATE DEHYDROGENASE (ACETYL-TRANSFERRING)] KINASE ISOZYME 2, MITOCHONDRIAL, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Moore, J.D., Staniszewska, A., Shaw, T., D'Alessandro, J., Davis, B., Surgenor, A., Baker, L., Matassova, N., Murray, J., Macias, A., Brough, P., Wood, M., Mahon, P.C.
Deposit date:2014-10-06
Release date:2014-12-03
Last modified:2019-10-09
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context-dependent cytostasis in cancer cells.
Oncotarget, 5, 2014
5FNC
  • Download 5fnc
  • View 5fnc
Molmil generated image of 5fnc
DYNAMIC UNDOCKING AND THE QUASI-BOUND STATE AS TOOLS FOR DRUG DESIGN
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, 6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE, ...
Authors:Ruiz-Carmona, S., Schmidtke, P., Luque, F.J., Baker, L.M., Matassova, N., Davis, B., Roughley, S., Murray, J., Hubbard, R., Barril, X.
Deposit date:2015-11-13
Release date:2016-11-23
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
5FND
  • Download 5fnd
  • View 5fnd
Molmil generated image of 5fnd
DYNAMIC UNDOCKING AND THE QUASI-BOUND STATE AS TOOLS FOR DRUG DESIGN
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, N-(2-AZANYL-6-METHYL-1,3-BENZOTHIAZOL-5-YL)ETHANAMIDE, ...
Authors:Ruiz-Carmona, S., Schmidtke, P., Luque, F.J., Baker, L.M., Matassova, N., Davis, B., Roughley, S., Murray, J., Hubbard, R., Barril, X.
Deposit date:2015-11-13
Release date:2016-11-23
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
5FNF
  • Download 5fnf
  • View 5fnf
Molmil generated image of 5fnf
DYNAMIC UNDOCKING AND THE QUASI-BOUND STATE AS TOOLS FOR DRUG DESIGN
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, SULFATE ION, ...
Authors:Ruiz-Carmona, S., Schmidtke, P., Luque, F.J., Baker, L.M., Matassova, N., Davis, B., Roughley, S., Murray, J., Hubbard, R., Barril, X.
Deposit date:2015-11-13
Release date:2016-11-23
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
6TMP
  • Download 6tmp
  • View 6tmp
Molmil generated image of 6tmp
RAPID OPTIMISATION OF FRAGMENTS AND HITS TO LEAD COMPOUNDS FROM SCREENING OF CRUDE REACTION MIXTURES
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, MAGNESIUM ION, ...
Authors:Baker, L.M., Aimon, A., Murray, J.B., Surgenor, A.E., Matassova, N., Roughley, S.D., von Delft, F., Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (2.076 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TMQ
  • Download 6tmq
  • View 6tmq
Molmil generated image of 6tmq
RAPID OPTIMISATION OF FRAGMENTS AND HITS TO LEAD COMPOUNDS FROM SCREENING OF CRUDE REACTION MIXTURES
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Baker, L.M., Aimon, A., Murray, J.B., Surgenor, A.E., Matassova, N., Roughley, S.D., von Delft, F., Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (2.112 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TMZ
  • Download 6tmz
  • View 6tmz
Molmil generated image of 6tmz
RAPID OPTIMISATION OF FRAGMENTS AND HITS TO LEAD COMPOUNDS FROM SCREENING OF CRUDE REACTION MIXTURES
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Baker, L.M., Aimon, A., Murray, J.B., Surgenor, A.E., Matassova, N., Roughley, S.D., von Delft, F., Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN0
  • Download 6tn0
  • View 6tn0
Molmil generated image of 6tn0
RAPID OPTIMISATION OF FRAGMENTS AND HITS TO LEAD COMPOUNDS FROM SCREENING OF CRUDE REACTION MIXTURES
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Baker, L.M., Aimon, A., Murray, J.B., Surgenor, A.E., Matassova, N., Roughley, S.D., von Delft, F., Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (1.905 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN2
  • Download 6tn2
  • View 6tn2
Molmil generated image of 6tn2
RAPID OPTIMISATION OF FRAGMENTS AND HITS TO LEAD COMPOUNDS FROM SCREENING OF CRUDE REACTION MIXTURES
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Baker, L.M., Aimon, A., Murray, J.B., Surgenor, A.E., Matassova, N., Roughley, S.D., von Delft, F., Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (1.768 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
<12>
170172
PDB entries from 2020-10-21