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1SM3
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BU of 1sm3 by Molmil
CRYSTAL STRUCTURE OF THE TUMOR SPECIFIC ANTIBODY SM3 COMPLEX WITH ITS PEPTIDE EPITOPE
Descriptor: CADMIUM ION, CHLORIDE ION, PEPTIDE EPITOPE, ...
Authors:Dokurno, P, Bates, P.A, Band, H.A, Stewart, L.M.D, Lally, J.M, Burchell, J.M, Taylor-Papadimitriou, J, Sternberg, M.J.E, Snary, D, Freemont, P.S.
Deposit date:1997-12-23
Release date:1999-03-23
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure at 1.95 A resolution of the breast tumour-specific antibody SM3 complexed with its peptide epitope reveals novel hypervariable loop recognition.
J.Mol.Biol., 284, 1998
3FZK
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BU of 3fzk by Molmil
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors
Descriptor: (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG family molecular chaperone regulator 1, ...
Authors:Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E.
Deposit date:2009-01-26
Release date:2009-03-17
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
5LOF
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BU of 5lof by Molmil
Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1
Descriptor: (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, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
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:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models.
Nature, 538, 2016
7NB7
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BU of 7nb7 by Molmil
Structure of Mcl-1 complex with compound 6b
Descriptor: (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2021-01-25
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
7NB4
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BU of 7nb4 by Molmil
Structure of Mcl-1 complex with compound 1
Descriptor: (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, Induced myeloid leukemia cell differentiation protein Mcl-1, ...
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2021-01-25
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
6YBK
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BU of 6ybk by Molmil
Structure of MBP-Mcl-1 in complex with compound 4d
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ...
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBL
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BU of 6ybl by Molmil
Structure of MBP-Mcl-1 in complex with compound 9m
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBJ
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BU of 6ybj by Molmil
Structure of MBP-Mcl-1 in complex with compound 3e
Descriptor: (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-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ...
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBG
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BU of 6ybg by Molmil
Structure of Mcl-1 in complex with compound 2g
Descriptor: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid, CHLORIDE ION, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
3LDL
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BU of 3ldl by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ATP
Descriptor: 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION
Authors:Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S.
Deposit date:2010-01-13
Release date:2011-01-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3LDO
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BU of 3ldo by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMPPNP
Descriptor: 78 kDa glucose-regulated protein, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S.
Deposit date:2010-01-13
Release date:2011-01-26
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3M3Z
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BU of 3m3z by Molmil
Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor
Descriptor: 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein
Authors:Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S.
Deposit date:2010-03-10
Release date:2011-01-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
8HV2
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BU of 8hv2 by Molmil
Crystal structure of EGFR_wt in complex with covalently bound fragment 4
Descriptor: Epidermal growth factor receptor, ~{N}-pyridin-2-ylprop-2-enamide
Authors:Dokurno, P.
Deposit date:2022-12-26
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 2023
8HV9
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BU of 8hv9 by Molmil
Crystal structure of EGFR_TMX in complex with covalently bound fragment 12
Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ...
Authors:Dokurno, P.
Deposit date:2022-12-26
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 2023
8HV1
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BU of 8hv1 by Molmil
Crystal structure of EGFR_DMX in complex with covalently bound fragment 1
Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione, Epidermal growth factor receptor, ...
Authors:Dokurno, P.
Deposit date:2022-12-26
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 2023
8HV6
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BU of 8hv6 by Molmil
Crystal structure of EGFR_TMX in complex with covalently bound fragment 8
Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ...
Authors:Dokurno, P.
Deposit date:2022-12-26
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 2023
8HV5
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BU of 8hv5 by Molmil
Crystal structure of EGFR_DMX in complex with compound 7
Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Epidermal growth factor receptor, ~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
Authors:Dokurno, P.
Deposit date:2022-12-26
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 2023
8HV4
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BU of 8hv4 by Molmil
Crystal structure of EGFR_TMX in complex with covalently bound fragment 4
Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Dokurno, P.
Deposit date:2022-12-26
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 2023
8HV7
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BU of 8hv7 by Molmil
Crystal structure of EGFR_TMX in complex with covalently bound fragment 9
Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ...
Authors:Dokurno, P.
Deposit date:2022-12-26
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 2023
8HV3
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BU of 8hv3 by Molmil
Crystal structure of EGFR_DMX in complex with covalently bound fragment 4
Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ...
Authors:Dokurno, P.
Deposit date:2022-12-26
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 2023
8HV8
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BU of 8hv8 by Molmil
Crystal structure of EGFR_TMX in complex with covalently bound fragment 10
Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Epidermal growth factor receptor, ~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
Authors:Dokurno, P.
Deposit date:2022-12-26
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 2023
6QGK
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BU of 6qgk by Molmil
Structure of human Bcl-2 in complex with THIQ-phenyl pyrazole compound
Descriptor: 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, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1
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
6QGD
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BU of 6qgd by Molmil
Structure of human Mcl-1 in complex with thienopyrimidine inhibitor
Descriptor: 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM 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:2024-01-24
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
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BU of 6qgg by Molmil
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:2024-01-24
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
6QFI
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BU of 6qfi by Molmil
Structure of human Mcl-1 in complex with BIM BH3 peptide
Descriptor: Bcl-2-like protein 11, Induced myeloid leukemia cell differentiation protein Mcl-1, 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:2024-01-24
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

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