3Q9N | | IN SILICO AND IN VITRO CO-EVOLUTION OF A HIGH AFFINITY COMPLEMENTARY PROTEIN-PROTEIN INTERFACE | | Descriptor: | CoA binding protein, consensus ankyrin repeat, CARBAMOYL SARCOSINE, ... | | Authors: | Karanicolas, J., Corn, J.E., Chen, I., Joachimiak, L.A., Dym, O., Chung, S., Albeck, S., Unger, T., Hu, W., Liu, G., Delbecq, S., Montelione, G.T., Spiegel, C., Liu, D., Baker, D., Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2011-01-09 | | Release date: | 2011-04-27 | | Last modified: | 2011-07-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A de novo protein binding pair by computational design and directed evolution.
Mol.Cell, 42, 2011
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3Q9U | | IN SILICO AND IN VITRO CO-EVOLUTION OF A HIGH AFFINITY COMPLEMENTARY PROTEIN-PROTEIN INTERFACE | | Descriptor: | CoA binding protein, consensus ankyrin repeat, COENZYME A | | Authors: | Karanicolas, J., Corn, J.E., Chen, I., Joachimiak, L.A., Dym, O., Chung, S., Albeck, S., Unger, T., Hu, W., Liu, G., Delbecq, S., Montelione, G.T., Spiegel, C., Liu, D., Baker, D., Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2011-01-10 | | Release date: | 2011-04-20 | | Last modified: | 2011-07-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A de novo protein binding pair by computational design and directed evolution.
Mol.Cell, 42, 2011
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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, (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 | | 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: | 2016-11-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models.
Nature, 538, 2016
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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
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5OOP | | STRUCTURE OF CHK1 10-PT. MUTANT COMPLEX WITH AMP-PNP | | Descriptor: | Serine/threonine-protein kinase Chk1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-08 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OOR | | STRUCTURE OF CHK1 10-PT. MUTANT COMPLEX WITH STAUROSPORINE | | Descriptor: | Serine/threonine-protein kinase Chk1, STAUROSPORINE, CHLORIDE ION | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-08 | | Release date: | 2017-10-25 | | Last modified: | 2018-03-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OOT | | STRUCTURE OF CHK1 10-PT. MUTANT COMPLEX WITH AMINOPYRIMIDO-BENZODIAZEPINONE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-08 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OP2 | | STRUCTURE OF CHK1 10-PT. MUTANT COMPLEX WITH ARYLBENZAMIDE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide, CHLORIDE ION | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-09 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OP4 | | STRUCTURE OF CHK1 10-PT. MUTANT COMPLEX WITH AMINOPYRIMIDINE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, [4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-09 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OP5 | | STRUCTURE OF CHK1 10-PT. MUTANT COMPLEX WITH PYRROLOPYRIMIDINE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, CHLORIDE ION | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-09 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OP7 | | STRUCTURE OF CHK1 10-PT. MUTANT COMPLEX WITH PYRROLOPYRIMIDINE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, [4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone, CHLORIDE ION, ... | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-09 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OPB | | STRUCTURE OF CHK1 10-PT. MUTANT COMPLEX WITH INDAZOLE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine, CHLORIDE ION | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-09 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OPR | | STRUCTURE OF CHK1 10-PT. MUTANT COMPLEX WITH AMINOPYRIDINE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, 5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OPS | | STRUCTURE OF CHK1 10-PT. MUTANT COMPLEX WITH PYRROLOPYRIDINE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OPU | | STRUCTURE OF CHK1 10-PT. MUTANT COMPLEX WITH PYRROLOPYRIDINE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, CHLORIDE ION | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OPV | | STRUCTURE OF CHK1 10-PT. MUTANT COMPLEX WITH PYRROLOPYRIDINE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, 4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OQ5 | | STRUCTURE OF CHK1 8-PT. MUTANT COMPLEX WITH AMINOPYRIMIDO-BENZODIAZEPINONE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OQ6 | | STRUCTURE OF CHK1 12-PT. MUTANT COMPLEX WITH AMINOPYRIMIDO-BENZODIAZEPINONE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, CHLORIDE ION | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OQ7 | | STRUCTURE OF CHK1 8-PT. MUTANT COMPLEX WITH ARYLBENZAMIDE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OQ8 | | STRUCTURE OF CHK1 12-PT. MUTANT COMPLEX WITH ARYLBENZAMIDE LRRK2 INHIBITOR | | Descriptor: | Serine/threonine-protein kinase Chk1, 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide | | Authors: | Dokurno, P., Williamson, D.S., Acheson-Dossang, P., Chen, I., Murray, J.B., Shaw, T., Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2019-02-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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3QA9 | |
