1QR3
| Structure of porcine pancreatic elastase in complex with FR901277, a novel macrocyclic inhibitor of elastases at 1.6 angstrom resolution | Descriptor: | CALCIUM ION, Chymotrypsin-like elastase family member 1, FR901277 Inhibitor, ... | Authors: | Nakanishi, I, Kinoshita, T, Sato, A, Tada, T. | Deposit date: | 1999-06-18 | Release date: | 2000-06-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of porcine pancreatic elastase complexed with FR901277, a novel macrocyclic inhibitor of elastases, at 1.6 A resolution. Biopolymers, 53, 2000
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3WIL
| Crystal structure of the CK2alpha/compound3 complex | Descriptor: | Casein kinase II subunit alpha, {[(2Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid | Authors: | Kinoshita, T, Nakanishi, I. | Deposit date: | 2013-09-18 | Release date: | 2014-09-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening To be Published
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3WIK
| Crystal structure of the CK2alpha/compound10 complex | Descriptor: | Casein kinase II subunit alpha, N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide | Authors: | Kinoshita, T, Nakaniwa, T, Sekiguchi, Y, Nakanishi, I. | Deposit date: | 2013-09-18 | Release date: | 2014-11-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening To be Published
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5B0X
| Crystal structure of the CK2a/benzoic acid derivative complex | Descriptor: | 4-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic acid, Casein kinase II subunit alpha | Authors: | Kinoshita, T, Nakanishi, I. | Deposit date: | 2015-11-13 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-activity relationship study of 4-(thiazol-5-yl)benzoic acid derivatives as potent protein kinase CK2 inhibitors Bioorg.Med.Chem., 24, 2016
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293D
| INTERACTION BETWEEN THE LEFT-HANDED Z-DNA AND POLYAMINE-2: THE CRYSTAL STRUCTURE OF THE D(CG)3 AND SPERMIDINE COMPLEX | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*CP*G)-3'), MAGNESIUM ION, SODIUM ION, ... | Authors: | Ohishi, H, Nakanishi, I, Inubushi, K, Van Der Marel, G.A, Van Boom, J.H, Rich, A, Wang, A.H.-J, Hakoshima, T, Tomita, K. | Deposit date: | 1996-10-09 | Release date: | 1996-12-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Interaction between the left-handed Z-DNA and polyamine-2. The crystal structure of the d(CG)3 and spermidine complex. FEBS Lett., 391, 1996
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3WAR
| Crystal structure of human CK2a | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, NICOTINIC ACID | Authors: | Kinoshita, T, Nakaniwa, T, Sekiguchi, Y, Sogabe, Y, Sakurai, A, Nakamura, S, Nakanishi, I. | Deposit date: | 2013-05-07 | Release date: | 2013-10-30 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Crystal structure of human CK2 alpha at 1.06 angstrom resolution J.SYNCHROTRON RADIAT., 20, 2013
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3WOW
| Crystal structure of human CK2a with AMPPNP | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, MAGNESIUM ION, ... | Authors: | Kinoshita, T, Nakaniwa, T, Sekiguchi, Y, Sogabe, Y, Sakurai, A, Nakamura, S, Nakanishi, I, Shimada, K, Tanaka, M. | Deposit date: | 2014-01-06 | Release date: | 2015-02-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A hydrophobic residue divergence of CK2a contribute to a species-dependent variation for apigenin binding mode but not for an ATP analogue To be Published
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336D
| INTERACTION BETWEEN LEFT-HANDED Z-DNA AND POLYAMINE-3 THE CRYSTAL STRUCTURE OF THE D(CG)3 AND THERMOSPERMINE COMPLEX | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*CP*G)-3'), MAGNESIUM ION, N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)-1,4-DIAMINOBUTANE | Authors: | Ohishi, H, Terasoma, N, Nakanishi, I, Van Der Marel, G, Van Boom, J.H, Rich, A, Wang, A.H.-J, Hakoshima, T, Tomita, K.-I. | Deposit date: | 1997-06-24 | Release date: | 1998-04-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Interaction between left-handed Z-DNA and polyamine - 3. The crystal structure of the d(CG)3 and thermospermine complex. FEBS Lett., 398, 1996
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3AXW
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1QXL
| Crystal structure of Adenosine deaminase complexed with FR235380 | Descriptor: | 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION | Authors: | Kinoshita, T. | Deposit date: | 2003-09-08 | Release date: | 2004-09-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-based design, synthesis, and structure-activity relationship studies of novel non-nucleoside adenosine deaminase inhibitors J.Med.Chem., 47, 2004
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3E3B
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1KRM
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1NDV
| Crystal Structure of Adenosine Deaminase complexed with FR117016 | Descriptor: | Adenosine deaminase, N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL)-1,3-THIAZOL-2-YL)GUANIDINE, ZINC ION | Authors: | Kinoshita, T. | Deposit date: | 2002-12-09 | Release date: | 2003-12-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization J.Am.Chem.Soc., 126, 2004
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1NDY
| Crystal Structure of Adenosine Deaminase Complexed with FR230513 | Descriptor: | 1-((1R)-1-(HYDROXYMETHYL)-3-(1-NAPHTHYL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine Deaminase, ZINC ION | Authors: | Kinoshita, T. | Deposit date: | 2002-12-09 | Release date: | 2003-12-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization J.Am.Chem.Soc., 126, 2004
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1NDW
| Crystal Structure of Adenosine Deaminase Complexed with FR221647 | Descriptor: | 1-((1R)-1-(HYDROXYMETHYL)-3-PHENYLPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine Deaminase, ZINC ION | Authors: | Kinoshita, T. | Deposit date: | 2002-12-09 | Release date: | 2003-12-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization J.Am.Chem.Soc., 126, 2004
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1NDZ
| Crystal Structure of Adenosine Deaminase Complexed with FR235999 | Descriptor: | 1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine Deaminase, ZINC ION | Authors: | Kinoshita, T. | Deposit date: | 2002-12-09 | Release date: | 2003-12-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization J.Am.Chem.Soc., 126, 2004
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1MMJ
| Porcine pancreatic elastase complexed with a potent peptidyl inhibitor, FR136706 | Descriptor: | 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2-METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID, CALCIUM ION, SULFATE ION, ... | Authors: | Kinoshita, T. | Deposit date: | 2002-09-04 | Release date: | 2002-12-23 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | True interaction mode of porcine pancreatic elastase with FR136706, a
potent peptidyl inhibitor Bioorg.Med.Chem.Lett., 13, 2003
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1O5R
| Crystal structure of adenosine deaminase complexed with a potent inhibitor | Descriptor: | 1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1-YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION | Authors: | Kinoshita, T. | Deposit date: | 2003-10-05 | Release date: | 2004-09-21 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure-based design, synthesis, and structure-activity relationship studies of novel non-nucleoside adenosine deaminase inhibitors J.Med.Chem., 47, 2004
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6IYL
| The structure of EntE with 3-cyanobenzoyl adenylate analog | Descriptor: | 2,3-dihydroxybenzoate-AMP ligase component of enterobactin synthase multienzyme complex, 5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine | Authors: | Miyanaga, A, Ishikawa, F. | Deposit date: | 2018-12-17 | Release date: | 2019-04-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | An Engineered Aryl Acid Adenylation Domain with an Enlarged Substrate Binding Pocket. Angew.Chem.Int.Ed.Engl., 58, 2019
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7BU4
| Crystal structure of CK2a1 complexed with KY49 | Descriptor: | 4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7H-purin-2-yl)benzoic acid, Casein Kinase 2 subunit alpha | Authors: | Tsuyuguchi, M, Kinoshita, T. | Deposit date: | 2020-04-04 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.70227313 Å) | Cite: | Design, synthesis and SAR studies of protein kinase CK2 inhibitors with a purine scaffold To Be Published
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6IYK
| The structure of EntE with 2-nitrobenzoyl adenylate analog | Descriptor: | 2,3-dihydroxybenzoate-AMP ligase component of enterobactin synthase multienzyme complex, 5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine | Authors: | Miyanaga, A, Ishikawa, F. | Deposit date: | 2018-12-17 | Release date: | 2019-04-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | An Engineered Aryl Acid Adenylation Domain with an Enlarged Substrate Binding Pocket. Angew.Chem.Int.Ed.Engl., 58, 2019
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6L1Z
| Crystal structure of CK2a1 with hematein | Descriptor: | (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, Casein Kinase 2 subunit alpha | Authors: | Tsuyuguchi, M, Kinoshita, T. | Deposit date: | 2019-10-02 | Release date: | 2020-02-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.90820944 Å) | Cite: | Structural insights for producing CK2 alpha 1-specific inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6L20
| Crystal structure of CK2a2 with hematein | Descriptor: | (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, CHLORIDE ION, Casein kinase II subunit alpha' | Authors: | Tsuyuguchi, M, Kinoshita, T. | Deposit date: | 2019-10-02 | Release date: | 2020-02-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.08735132 Å) | Cite: | Structural insights for producing CK2 alpha 1-specific inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6L21
| Crystal structure of CK2a1 H160A with hematein | Descriptor: | (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, Casein kinase II subunit alpha | Authors: | Tsuyuguchi, M, Kinoshita, T. | Deposit date: | 2019-10-02 | Release date: | 2020-02-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.05451775 Å) | Cite: | Structural insights for producing CK2 alpha 1-specific inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6L24
| Crystal structure of CK2a1 H115Y/V116I with hematein | Descriptor: | (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, Casein kinase II subunit alpha | Authors: | Tsuyuguchi, M, Kinoshita, T. | Deposit date: | 2019-10-02 | Release date: | 2020-02-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.400095 Å) | Cite: | Structural insights for producing CK2 alpha 1-specific inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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