5VUB
 
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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4ENX
 | | Crystal Structure of Pim-1 Kinase in complex with inhibitor (2E,5Z)-2-(2-chlorophenylimino)-5-(4-hydroxy-3-nitrobenzylidene)thiazolidin-4-one | | Descriptor: | (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrobenzylidene)-1,3-thiazolidin-4-one, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | | Authors: | Parker, L.J, Handa, N, Yokoyama, S. | | Deposit date: | 2012-04-13 | | Release date: | 2012-08-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Flexibility of the P-loop of Pim-1 kinase: observation of a novel conformation induced by interaction with an inhibitor
Acta Crystallogr.,Sect.F, 68, 2012
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3FR0
 | | Human glucokinase in complex with 2-amino benzamide activator | | Descriptor: | 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide, Glucokinase, SODIUM ION, ... | | Authors: | Kamata, K. | | Deposit date: | 2009-01-08 | | Release date: | 2009-02-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators
Bioorg.Med.Chem.Lett., 19, 2009
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3TDC
 | | Crystal Structure of Human Acetyl-CoA carboxylase 2 | | Descriptor: | 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea, Acetyl-CoA carboxylase 2 variant | | Authors: | Dougan, D.R, Mol, C.D. | | Deposit date: | 2011-08-10 | | Release date: | 2011-10-12 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Design, synthesis, and structure-activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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5VUA
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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5ZQR
 | | Tankyrase-2 in complex with compound 40c | | Descriptor: | 2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2018-04-19 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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6A84
 | | Tankyrase-2 in complex with compound 15d | | Descriptor: | 2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2018-07-06 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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7VQT
 | | Crystal structure of LSD1 in complex with compound 5 | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T. | | Deposit date: | 2021-10-20 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
Acs Med.Chem.Lett., 13, 2022
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7VQS
 | | Crystal structure of LSD1 in complex with compound 4 | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T. | | Deposit date: | 2021-10-20 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
Acs Med.Chem.Lett., 13, 2022
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7VQU
 | | Crystal structure of LSD1 in complex with compound S1427 | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T. | | Deposit date: | 2021-10-20 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
Acs Med.Chem.Lett., 13, 2022
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1ETN
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1ETL
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1ETM
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4ENY
 | | Crystal Structure of Pim-1 kinase in complex with (2E,5Z)-2-(2-chlorophenylimino)-5-(4-hydroxy-3-methoxybenzylidene)thiazolidin-4-one | | Descriptor: | (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazolidin-4-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Parker, L.J, Handa, N, Yokoyama, S. | | Deposit date: | 2012-04-13 | | Release date: | 2012-08-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Flexibility of the P-loop of Pim-1 kinase: observation of a novel conformation induced by interaction with an inhibitor
Acta Crystallogr.,Sect.F, 68, 2012
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3GOI
 | | Human glucokinase in complex with a synthetic activator | | Descriptor: | 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide, Glucokinase, alpha-D-glucopyranose | | Authors: | Kamata, K, Mitsuya, M. | | Deposit date: | 2009-03-19 | | Release date: | 2009-04-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators
Bioorg.Med.Chem.Lett., 19, 2009
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7W3L
 | | Crystal structure of LSD1 in complex with cis-4-Br-2,5-F2-PCPA (S1024) | | Descriptor: | 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2021-11-25 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
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7XE1
 | | Crystal structure of LSD2 in complex with cis-4-Br-PCPA | | Descriptor: | 3-(4-bromophenyl)propanal, CITRATE ANION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
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7XE2
 | | Crystal structure of LSD2 in complex with trans-4-Br-PCPA | | Descriptor: | 3-(4-bromophenyl)propanal, CITRATE ANION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
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7XE3
 | | Crystal structure of LSD2 in complex with cis-4-Br-2,5-F2-PCPA (S1024) | | Descriptor: | 1,2-ETHANEDIOL, 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal, CITRATE ANION, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
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5ZQQ
 | | Tankyrase-2 in complex with compound 52 | | Descriptor: | 1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2018-04-19 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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5ZQO
 | | Tankyrase-2 in complex with compound 1a | | Descriptor: | 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, SULFATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2018-04-19 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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5ZQP
 | | Tankyrase-2 in complex with compound 12 | | Descriptor: | 1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2018-04-19 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
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6ACR
 | | Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638 | | Descriptor: | Activin receptor type-1, N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine, SULFATE ION | | Authors: | Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. | | Deposit date: | 2018-07-27 | | Release date: | 2019-03-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Bis-Heteroaryl Pyrazoles: Identification of Orally Bioavailable Inhibitors of Activin Receptor-Like Kinase-2 (R206H).
Chem. Pharm. Bull., 67, 2019
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2RVD
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6PAZ
 | | OXIDIZED MUTANT P80I PSEUDOAZURIN FROM A. FAECALIS | | Descriptor: | COPPER (II) ION, PSEUDOAZURIN | | Authors: | Adman, E.T, Libeu, C.A.P. | | Deposit date: | 1997-02-21 | | Release date: | 1997-08-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Site-directed mutants of pseudoazurin: explanation of increased redox potentials from X-ray structures and from calculation of redox potential differences.
Biochemistry, 36, 1997
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