4JU6
 
 | | Crystal structure of hcv ns5b polymerase in complex with compound 24 | | Descriptor: | 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid, Genome polyprotein, MAGNESIUM ION | | Authors: | Coulombe, R. | | Deposit date: | 2013-03-24 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay.
Bioorg.Med.Chem.Lett., 23, 2013
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3RH0
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5W42
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4OB1
 | | Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Co-crystallization | | Descriptor: | 1-BUTANE BORONIC ACID, COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, ... | | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | | Deposit date: | 2014-01-06 | | Release date: | 2014-11-26 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile.
J.Am.Chem.Soc., 136, 2014
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2FE3
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2FV5
 | | Crystal structure of TACE in complex with IK682 | | Descriptor: | (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE, ADAM 17, ZINC ION | | Authors: | Orth, P, Niu, X. | | Deposit date: | 2006-01-30 | | Release date: | 2006-07-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | IK682, a tight binding inhibitor of TACE.
Arch.Biochem.Biophys., 451, 2006
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5OP7
 | | Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor | | Descriptor: | CHLORIDE ION, SODIUM ION, Serine/threonine-protein kinase Chk1, ... | | 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: | 2024-01-17 | | 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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5OPU
 | | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | | Descriptor: | 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | 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: | 2024-01-17 | | 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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5MPV
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5OPR
 | | Structure of CHK1 10-pt. mutant complex with aminopyridine LRRK2 inhibitor | | Descriptor: | 5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine, Serine/threonine-protein kinase Chk1 | | 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: | 2024-01-17 | | 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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5OPV
 | | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | | Descriptor: | 4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, Serine/threonine-protein kinase Chk1 | | 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: | 2024-01-17 | | 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: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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, Serine/threonine-protein kinase Chk1 | | 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: | 2024-01-17 | | 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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1T6J
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5LV0
 | | Structure of Human Neurolysin (E475Q) in complex with amyloid-beta 35-40 peptide product | | Descriptor: | CHLORIDE ION, GLY-VAL-VAL amyloid 35-40 fragment, Neurolysin, ... | | Authors: | Masuyer, G, Berntsson, R.P.-A, Teixeira, P.F, Kmiec, B, Glaser, E, Stenmark, P. | | Deposit date: | 2016-09-12 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and functional analysis of Neurolysin, a new component of the mitochondrial peptidolytic network
To Be Published
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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: | 2024-01-17 | | 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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5OPS
 | | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | | Descriptor: | 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, Serine/threonine-protein kinase Chk1 | | 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: | 2024-01-17 | | 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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5OOR
 | | Structure of CHK1 10-pt. mutant complex with staurosporine | | Descriptor: | CHLORIDE ION, STAUROSPORINE, Serine/threonine-protein kinase Chk1 | | 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: | 2024-01-17 | | 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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5OQ7
 | | Structure of CHK1 8-pt. mutant complex with arylbenzamide LRRK2 inhibitor | | Descriptor: | 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide, Serine/threonine-protein kinase Chk1 | | 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: | 2024-01-17 | | 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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1T6P
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5OQ6
 | | Structure of CHK1 12-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor | | Descriptor: | 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, Serine/threonine-protein kinase Chk1 | | 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: | 2024-01-17 | | 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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5OOT
 | | Structure of CHK1 10-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor | | Descriptor: | 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, Serine/threonine-protein kinase Chk1 | | 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: | 2024-01-17 | | 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: | 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | 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: | 2024-01-17 | | 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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5OPB
 | | Structure of CHK1 10-pt. mutant complex with indazole LRRK2 inhibitor | | Descriptor: | (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | 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: | 2024-01-17 | | 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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5OQ8
 | | Structure of CHK1 12-pt. mutant complex with arylbenzamide LRRK2 inhibitor | | Descriptor: | 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide, Serine/threonine-protein kinase Chk1 | | 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: | 2024-01-17 | | 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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3C22
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