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3VF8
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BU of 3vf8 by Molmil
Crystal Structure of Spleen Tyrosine Kinase Syk Catalytic Domain with Pyrazolylbenzimidazole Inhibitor 416
Descriptor: 3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea, Tyrosine-protein kinase SYK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2012-01-09
Release date:2012-05-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3V8T
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BU of 3v8t by Molmil
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 477
Descriptor: 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2011-12-23
Release date:2012-05-02
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3V8W
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BU of 3v8w by Molmil
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 469
Descriptor: 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2011-12-23
Release date:2012-05-02
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3V5J
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BU of 3v5j by Molmil
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 090
Descriptor: 3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK
Authors:McLean, L.R, Zhang, Y.
Deposit date:2011-12-16
Release date:2012-05-02
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
4AI8
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BU of 4ai8 by Molmil
FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH DAMINOZIDE
Descriptor: DAMINOZIDE, GLYCEROL, HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, ...
Authors:King, O.N.F, Chowdhury, R, Rose, N.R, McDonough, M.A, Clifton, I.J, Schofield, C.J, Kawamura, A.
Deposit date:2012-02-08
Release date:2012-10-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Plant growth regulator daminozide is a selective inhibitor of human KDM2/7 histone demethylases.
J. Med. Chem., 55, 2012
4AI9
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BU of 4ai9 by Molmil
JMJD2A Complexed with Daminozide
Descriptor: CHLORIDE ION, DAMINOZIDE, GLYCEROL, ...
Authors:Chowdhury, R, Schofield, C.J.
Deposit date:2012-02-08
Release date:2012-10-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Plant growth regulator daminozide is a selective inhibitor of human KDM2/7 histone demethylases.
J. Med. Chem., 55, 2012
8SY2
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BU of 8sy2 by Molmil
Peanut USP-type BURP Domain Peptide Cyclase
Descriptor: BURP domain-containing protein
Authors:Mydy, L.S, Kersten, R.D, Smith, J.L.
Deposit date:2023-05-24
Release date:2024-02-14
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:An intramolecular macrocyclase in plant ribosomal peptide biosynthesis.
Nat.Chem.Biol., 20, 2024
8SY3
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BU of 8sy3 by Molmil
Copper Complex of Peanut USP-type BURP Domain Peptide Cyclase
Descriptor: BURP domain-containing protein, COPPER (II) ION
Authors:Mydy, L.S, Kersten, R.D, Smith, J.L.
Deposit date:2023-05-24
Release date:2024-02-14
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:An intramolecular macrocyclase in plant ribosomal peptide biosynthesis.
Nat.Chem.Biol., 20, 2024
4FOV
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BU of 4fov by Molmil
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 3-Cyclohexyl-1-propylsulfonic acid
Descriptor: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, DIMETHYL SULFOXIDE, Sialidase B
Authors:Brear, P.
Deposit date:2012-06-21
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases.
Chembiochem, 13, 2012
4FPC
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BU of 4fpc by Molmil
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(4-Chlorobenzyl)ammonio]ethanesulfonate
Descriptor: 2-[(4-chlorobenzyl)amino]ethanesulfonic acid, GLYCEROL, Sialidase B
Authors:Brear, P.
Deposit date:2012-06-22
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases.
Chembiochem, 13, 2012
4FQ4
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BU of 4fq4 by Molmil
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(4-Fluoro-3-methylbenzyl)ammonio]ethanesulfonate
Descriptor: 2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid, DIMETHYL SULFOXIDE, Sialidase B
Authors:Brear, P.
Deposit date:2012-06-25
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.843 Å)
Cite:Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases.
Chembiochem, 13, 2012
4FOY
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BU of 4foy by Molmil
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-(Benzylammonio)ethanesulfonate
Descriptor: 2-(benzylamino)ethanesulfonic acid, DIMETHYL SULFOXIDE, Sialidase B
Authors:Brear, P.
Deposit date:2012-06-21
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.843 Å)
Cite:Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases.
Chembiochem, 13, 2012
4FPH
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BU of 4fph by Molmil
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(3-Fluorobenzyl)ammonio]ethanesulfonate
Descriptor: 2-[(3-fluorobenzyl)amino]ethanesulfonic acid, DIMETHYL SULFOXIDE, Sialidase B
Authors:Brear, P.
Deposit date:2012-06-22
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.938 Å)
Cite:Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases.
Chembiochem, 13, 2012
4FPK
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BU of 4fpk by Molmil
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(3-methylbenzyl)ammonio]ethanesulfonate
Descriptor: 2-[(3-methylbenzyl)amino]ethanesulfonic acid, DIMETHYL SULFOXIDE, Sialidase B
Authors:Brear, P.
Deposit date:2012-06-22
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases.
Chembiochem, 13, 2012
4FPF
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BU of 4fpf by Molmil
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(3-Chlorobenzyl)ammonio]ethanesulfonate
Descriptor: 2-[(3-chlorobenzyl)amino]ethanesulfonic acid, DIMETHYL SULFOXIDE, Sialidase B
Authors:Brear, P.
Deposit date:2012-06-22
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases.
Chembiochem, 13, 2012
5FCS
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BU of 5fcs by Molmil
Diabody
Descriptor: Diabody, SULFATE ION
Authors:Mosyak, L, Root, A.
Deposit date:2015-12-15
Release date:2016-12-14
Last modified:2019-11-13
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Development of PF-06671008, a Highly Potent Anti-P-cadherin/Anti-CD3 Bispecific DART Molecule with Extended Half-Life for the Treatment of Cancer.
Antibodies, 5, 2016
4J52
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BU of 4j52 by Molmil
Crystal structure of PLK1 in complex with a pyrimidodiazepinone inhibitor
Descriptor: 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide, ACETATE ION, Serine/threonine-protein kinase PLK1, ...
Authors:Hosfield, D.J, Skene, R.J.
Deposit date:2013-02-07
Release date:2013-05-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
4J53
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BU of 4j53 by Molmil
Crystal structure of PLK1 in complex with TAK-960
Descriptor: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide, ACETATE ION, Serine/threonine-protein kinase PLK1, ...
Authors:Hosfield, D.J, Skene, R.J.
Deposit date:2013-02-07
Release date:2013-05-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
5TA8
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BU of 5ta8 by Molmil
Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor
Descriptor: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK1, ZINC ION
Authors:Skene, R.J, Hosfield, D.J.
Deposit date:2016-09-09
Release date:2017-02-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5TA6
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BU of 5ta6 by Molmil
Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor.
Descriptor: 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK1, ZINC ION
Authors:Skene, R.J, Hosfield, D.J.
Deposit date:2016-09-09
Release date:2017-02-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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