3VJK
 
 | | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with MP-513 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | | 著者 | Akahoshi, F, Kishida, H, Miyaguchi, I, Yoshida, T, Ishii, S. | | 登録日 | 2011-10-24 | | 公開日 | 2012-10-24 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | Discovery and preclinical profile of teneligliptin (3-[(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl]thiazolidine): A highly potent, selective, long-lasting and orally active dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes
Bioorg.Med.Chem., 20, 2012
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3UFY
 | | AKR1C3 complex with R-naproxen | | 分子名称: | (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ... | | 著者 | Squire, C.J, Flanagan, J.U, Yosaatmadja, Y, Teague, R.M, Chai, M. | | 登録日 | 2011-11-01 | | 公開日 | 2012-08-15 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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3UWE
 | | AKR1C3 complexed with 3-phenoxybenzoic acid | | 分子名称: | 1,2-ETHANEDIOL, 3-phenoxybenzoic acid, Aldo-keto reductase family 1 member C3, ... | | 著者 | Jackson, V.J, Yosaatmadja, Y, Flanagan, J.U, Squire, C.J. | | 登録日 | 2011-12-01 | | 公開日 | 2012-04-04 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Structure of AKR1C3 with 3-phenoxybenzoic acid bound
Acta Crystallogr.,Sect.F, 68, 2012
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3VJL
 | | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with a prolylthiazolidine inhibitor #2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | | 著者 | Akahoshi, F, Kishida, H, Miyaguchi, I, Yoshida, T, Ishii, S. | | 登録日 | 2011-10-24 | | 公開日 | 2012-10-24 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.393 Å) | | 主引用文献 | Discovery and preclinical profile of teneligliptin (3-[(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl]thiazolidine): A highly potent, selective, long-lasting and orally active dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes
Bioorg.Med.Chem., 20, 2012
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5MZK
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid | | 分子名称: | 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Rowland, P. | | 登録日 | 2017-01-31 | | 公開日 | 2017-04-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
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5MZI
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | | 分子名称: | 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Rowland, P. | | 登録日 | 2017-01-31 | | 公開日 | 2017-04-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
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5N7T
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | | 分子名称: | 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Rowland, P. | | 登録日 | 2017-02-21 | | 公開日 | 2017-06-14 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis.
Bioorg. Med. Chem. Lett., 27, 2017
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5MZC
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3R43
 | | AKR1C3 complexed with mefenamic acid | | 分子名称: | 1,2-ETHANEDIOL, 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID, Aldo-keto reductase family 1 member C3, ... | | 著者 | Squire, C.J, Teague, R.M, Yosaatmadja, L. | | 登録日 | 2011-03-17 | | 公開日 | 2012-03-28 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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4DZ5
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1A8J
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2Y3P
 | | Crystal structure of N-terminal domain of GyrA with the antibiotic simocyclinone D8 | | 分子名称: | DNA GYRASE SUBUNIT A, MAGNESIUM ION, SIMOCYCLINONE D8 | | 著者 | Edwards, M.J, Flatman, R.H, Mitchenall, L.A, Stevenson, C.E.M, Le, T.B.K, Clarke, T.A, McKay, A.R, Fiedler, H.-P, Buttner, M.J, Lawson, D.M, Maxwell, A. | | 登録日 | 2010-12-22 | | 公開日 | 2010-12-29 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | | 主引用文献 | A Crystal Structure of the Bifunctional Antibiotic Simocyclinone D8, Bound to DNA Gyrase.
Science, 326, 2009
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3PR2
 | | Tryptophan synthase indoline quinonoid structure with F9 inhibitor in alpha site | | 分子名称: | (Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, CESIUM ION, ... | | 著者 | Lai, J, Niks, D, Wang, Y, Domratcheva, T, Barends, T.R.M, Schwarz, F, Olsen, R.A, Elliott, D.W, Fatmi, M.Q, Chang, C.A, Schlichting, I, Dunn, M.F, Mueller, L.J. | | 登録日 | 2010-11-29 | | 公開日 | 2011-02-09 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | X-ray and NMR Crystallography in an Enzyme Active Site: The Indoline Quinonoid Intermediate in Tryptophan Synthase.
J.Am.Chem.Soc., 133, 2011
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6QNV
 | | Fibrinogen-like globe domain of Human Tenascin-C | | 分子名称: | Tenascin | | 著者 | Coker, J.A, Bezerra, G.A, Bradshaw, W.J, Zhang, M, Yosaatmadja, Y, Fernandez-Cid, A, Shrestha, L, Burgess-Brown, N, Gileadi, O, Arrowsmith, C.H, Bountra, C, Midwood, K.S, Yue, W.W, Marsden, B.D, Structural Genomics Consortium (SGC) | | 登録日 | 2019-02-12 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Fibrinogen-like globe domain of Human Tenascin-C
To Be Published
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4ITG
 | | P113S mutant of E. coli Cystathionine beta-lyase MetC | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Cystathionine beta-lyase MetC | | 著者 | Squire, C.J, Yosaatmadja, Y, Soo, V.W.C, Patrick, W.M. | | 登録日 | 2013-01-18 | | 公開日 | 2014-12-24 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Mechanistic and Evolutionary Insights from the Reciprocal Promiscuity of Two Pyridoxal Phosphate-dependent Enzymes.
J.Biol.Chem., 291, 2016
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4ITX
 | | P113S mutant of E. coli Cystathionine beta-lyase MetC inhibited by reaction with L-Ala-P | | 分子名称: | CALCIUM ION, Cystathionine beta-lyase MetC, {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-YLMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID | | 著者 | Squire, C.J, Yosaatmadja, Y, Soo, V.W.C, Patrick, W.M. | | 登録日 | 2013-01-19 | | 公開日 | 2014-12-24 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | Mechanistic and Evolutionary Insights from the Reciprocal Promiscuity of Two Pyridoxal Phosphate-dependent Enzymes.
J.Biol.Chem., 291, 2016
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4BTX
 | | Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone, CALCIUM ION, ... | | 著者 | Bligt-Linden, E, Pihlavisto, M, Szatmari, I, Otwinowski, Z, Smith, D.J, Lazar, L, Fulop, F, Salminen, T.A. | | 登録日 | 2013-06-19 | | 公開日 | 2013-12-18 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Novel Pyridazinone Inhibitors for Vascular Adhesion Protein- 1 (Vap-1): Old Target - New Inhibition Mode.
J.Med.Chem., 56, 2013
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4P3I
 | | Structure of the P domain from a GI.7 Norovirus variant in complex with LeA HBGA. | | 分子名称: | P domain of VP1, beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Shanker, S, Czako, R, Sankaran, B, Atmar, R, Estes, M, Prasad, B.V.V. | | 登録日 | 2014-03-07 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.6941 Å) | | 主引用文献 | Structural analysis of determinants of histo-blood group antigen binding specificity in genogroup I noroviruses.
J.Virol., 88, 2014
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4P12
 | | Native Structure of the P domain from a GI.7 Norovirus variant. | | 分子名称: | Major capsid protein | | 著者 | Shanker, S, Czako, R, Sankaran, B, Atmar, R, Estes, M, Prasad, B.V.V. | | 登録日 | 2014-02-24 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.6011 Å) | | 主引用文献 | Structural analysis of determinants of histo-blood group antigen binding specificity in genogroup I noroviruses.
J.Virol., 88, 2014
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4P25
 | | Structure of the P domain from a GI.7 Norovirus variant in complex with LeY HBGA. | | 分子名称: | Major capsid protein, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Shanker, S, Czako, R, Sankaran, B, Atmar, R, Estes, M, Prasad, B.V.V. | | 登録日 | 2014-03-01 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.4991 Å) | | 主引用文献 | Structural analysis of determinants of histo-blood group antigen binding specificity in genogroup I noroviruses.
J.Virol., 88, 2014
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4P26
 | | Structure of the P domain from a GI.7 Norovirus variant in complex with A-type 2 HBGA | | 分子名称: | P domain of VP1, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Shanker, S, Czako, R, Sankaran, B, Atmar, R, Estes, M, Prasad, B.V.V. | | 登録日 | 2014-03-01 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structural analysis of determinants of histo-blood group antigen binding specificity in genogroup I noroviruses.
J.Virol., 88, 2014
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4P2N
 | | Structure of the P domain from a GI.7 Norovirus variant in complex with LeX HBGA | | 分子名称: | Major capsid protein, alpha-L-fucopyranose-(1-3)-[beta-D-galactopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Shanker, S, Czako, R, Sankaran, B, Atmar, R, Estes, M, Prasad, B.V.V. | | 登録日 | 2014-03-04 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural analysis of determinants of histo-blood group antigen binding specificity in genogroup I noroviruses.
J.Virol., 88, 2014
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4P1V
 | | Structure of the P domain from a GI.7 Norovirus variant in complex with H-type 2 HBGA | | 分子名称: | P domain of VPI, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Shanker, S, Czako, R, Sankaran, B, Atmar, R, Estes, M, Prasad, B.V.V. | | 登録日 | 2014-02-27 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.5497 Å) | | 主引用文献 | Structural analysis of determinants of histo-blood group antigen binding specificity in genogroup I noroviruses.
J.Virol., 88, 2014
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4BTW
 | | Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(cyclohexylamino)-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone, ... | | 著者 | Bligt-Linden, E, Pihlavisto, M, Szatmari, I, Otwinowski, Z, Smith, D.J, Lazar, L, Fulop, F, Salminen, T.A. | | 登録日 | 2013-06-19 | | 公開日 | 2013-12-18 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Novel Pyridazinone Inhibitors for Vascular Adhesion Protein- 1 (Vap-1): Old Target - New Inhibition Mode.
J.Med.Chem., 56, 2013
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4BTY
 | | Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[4-(4-methylpiperazin-1-yl)phenylamino]-2-(4-chlorophenyl)-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone, ... | | 著者 | Bligt-Linden, E, Pihlavisto, M, Szatmari, I, Otwinowski, Z, Smith, D.J, Lazar, L, Fulop, F, Salminen, T.A. | | 登録日 | 2013-06-19 | | 公開日 | 2013-12-18 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Novel Pyridazinone Inhibitors for Vascular Adhesion Protein- 1 (Vap-1): Old Target - New Inhibition Mode.
J.Med.Chem., 56, 2013
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