4HAY
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![BU of 4hay by Molmil](/molmil-images/mine/4hay) | Crystal structure of CRM1 inhibitor Leptomycin B in complex with CRM1(K548E,K579Q)-Ran-RanBP1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Exportin-1, ... | Authors: | Sun, Q, Chook, Y.M. | Deposit date: | 2012-09-27 | Release date: | 2013-01-09 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Nuclear export inhibition through covalent conjugation and hydrolysis of Leptomycin B by CRM1. Proc.Natl.Acad.Sci.USA, 110, 2013
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3ZBX
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![BU of 3zbx by Molmil](/molmil-images/mine/3zbx) | X-ray Structure of c-Met kinase in complex with inhibitor 6-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl) quinoline. | Descriptor: | 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline, HEPATOCYTE GROWTH FACTOR RECEPTOR | Authors: | McTigue, M, Wickersham, J, Ryan, K. | Deposit date: | 2012-11-13 | Release date: | 2013-11-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Lessons from (S)-6-(1-(6-(1-Methyl-1H-Pyrazol-4-Yl)-[1,2, 4]Triazolo[4,3-B]Pyridazin-3-Yl)Ethyl)Quinoline (Pf-04254644), an Inhibitor of Receptor Tyrosine Kinase C-met with High Protein Kinase Selectivity But Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats. J.Med.Chem., 56, 2013
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4FKM
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![BU of 4fkm by Molmil](/molmil-images/mine/4fkm) | |
4HAW
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![BU of 4haw by Molmil](/molmil-images/mine/4haw) | |
5OPS
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![BU of 5ops by Molmil](/molmil-images/mine/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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5OPV
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![BU of 5opv by Molmil](/molmil-images/mine/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
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![BU of 5oq5 by Molmil](/molmil-images/mine/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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4HB4
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5OQ6
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![BU of 5oq6 by Molmil](/molmil-images/mine/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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3DRS
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![BU of 3drs by Molmil](/molmil-images/mine/3drs) | HIV reverse transcriptase K103N mutant in complex with inhibitor R8D | Descriptor: | 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile, Reverse transcriptase/ribonuclease H, p66 RT | Authors: | Yan, Y, Prasad, S. | Deposit date: | 2008-07-11 | Release date: | 2008-10-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses. J.Med.Chem., 51, 2008
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3WZJ
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![BU of 3wzj by Molmil](/molmil-images/mine/3wzj) | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(6-(cyclohexylamino)-8-(((tetrahydro-2H-pyran-4-yl)methyl)amino)imidazo[1,2-b]pyridazin-3-yl)-N-cyclopropylbenzamide | Descriptor: | 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide, Dual specificity protein kinase TTK | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | Deposit date: | 2014-09-29 | Release date: | 2015-02-11 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity. J.Med.Chem., 58, 2015
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4HB0
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![BU of 4hb0 by Molmil](/molmil-images/mine/4hb0) | Crystal structure of CRM1 inhibitor Leptomycin B in complex with CRM1(K541Q,K542Q,R543S,K545Q,K548Q,K579Q)-Ran-RanBP1 | Descriptor: | CHLORIDE ION, Exportin-1, GTP-binding nuclear protein Ran, ... | Authors: | Sun, Q, Chook, Y.M. | Deposit date: | 2012-09-27 | Release date: | 2013-01-09 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Nuclear export inhibition through covalent conjugation and hydrolysis of Leptomycin B by CRM1. Proc.Natl.Acad.Sci.USA, 110, 2013
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4I7F
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![BU of 4i7f by Molmil](/molmil-images/mine/4i7f) | |
4HAT
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3DRP
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![BU of 3drp by Molmil](/molmil-images/mine/3drp) | HIV reverse transcriptase in complex with inhibitor R8e | Descriptor: | 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Yan, Y, Prasad, S. | Deposit date: | 2008-07-11 | Release date: | 2008-10-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses. J.Med.Chem., 51, 2008
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4JVO
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![BU of 4jvo by Molmil](/molmil-images/mine/4jvo) | Crystal structure of the double mutant (S112A, H303A) of B.anthracis mycrocine immunity protein (MccF) with alanyl sulfamoyl adenylates | Descriptor: | '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE, GLYCEROL, Microcin immunity protein MccF | Authors: | Nocek, B, Tikhonov, A, Severinov, K, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2013-03-25 | Release date: | 2013-06-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structure of the double mutant (S112A, H303A) of B.anthracis mycrocine immunity protein (MccF) with alanyl sulfamoyl adenylates TO BE PUBLISHED
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4JGM
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![BU of 4jgm by Molmil](/molmil-images/mine/4jgm) | |
253D
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![BU of 253d by Molmil](/molmil-images/mine/253d) | |
3HDN
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3HDM
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3RLL
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![BU of 3rll by Molmil](/molmil-images/mine/3rll) | Crystal structure of the T877A androgen receptor ligand binding domain in complex with (S)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-(4-cyanonaphthalen-1-yloxy)-2-hydroxy-2-methylpropanamide | Descriptor: | (2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide, Androgen receptor | Authors: | Bohl, C.E, Duke, C.B, Jones, A, Dalton, J.T, Miller, D.D. | Deposit date: | 2011-04-19 | Release date: | 2011-05-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Unexpected binding orientation of bulky-B-ring anti-androgens and implications for future drug targets. J.Med.Chem., 54, 2011
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4I6Q
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![BU of 4i6q by Molmil](/molmil-images/mine/4i6q) | JAK3 kinase domain in complex with 2-Phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-1-cyclopropyl-ethyl)-amide | Descriptor: | 1-phenylurea, N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase JAK3 | Authors: | Kuglstatter, A, Shao, A. | Deposit date: | 2012-11-30 | Release date: | 2013-10-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of a series of novel 5H-pyrrolo[2,3-b]pyrazine-2-phenyl ethers, as potent JAK3 kinase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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2FAK
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![BU of 2fak by Molmil](/molmil-images/mine/2fak) | Crystal structure of Salinosporamide A in complex with the yeast 20S proteasome | Descriptor: | (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE, Proteasome component C1, Proteasome component C11, ... | Authors: | Groll, M, Potts, B.C. | Deposit date: | 2005-12-07 | Release date: | 2006-04-18 | Last modified: | 2023-05-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structures of Salinosporamide A (NPI-0052) and B (NPI-0047) in Complex with the 20S Proteasome Reveal Important Consequences of beta-Lactone Ring Opening and a Mechanism for Irreversible Binding. J.Am.Chem.Soc., 128, 2006
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3RLJ
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![BU of 3rlj by Molmil](/molmil-images/mine/3rlj) | Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-22 | Descriptor: | (2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide, Androgen receptor | Authors: | Bohl, C.E, Duke, C.B, Jones, A, Dalton, J.T, Miller, D.D. | Deposit date: | 2011-04-19 | Release date: | 2011-05-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Unexpected binding orientation of bulky-B-ring anti-androgens and implications for future drug targets. J.Med.Chem., 54, 2011
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2CU9
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![BU of 2cu9 by Molmil](/molmil-images/mine/2cu9) | |