4YTI
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5FNU
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![BU of 5fnu by Molmil](/molmil-images/mine/5fnu) | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | 分子名称: | (3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | 著者 | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | 登録日 | 2015-11-16 | 公開日 | 2016-04-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery. J.Med.Chem., 59, 2016
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4DH6
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![BU of 4dh6 by Molmil](/molmil-images/mine/4dh6) | Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide | 分子名称: | (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide, Beta-secretase 1, GLYCEROL, ... | 著者 | Sickmier, E.A. | 登録日 | 2012-01-27 | 公開日 | 2012-04-18 | 最終更新日 | 2013-07-03 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Design and preparation of a potent series of hydroxyethylamine containing beta-secretase inhibitors that demonstrate robust reduction of central beta-amyloid. J.Med.Chem., 55, 2012
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5JAX
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![BU of 5jax by Molmil](/molmil-images/mine/5jax) | PKG I's Carboyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with 8-Br-cGMP | 分子名称: | 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one, CALCIUM ION, SODIUM ION, ... | 著者 | Campbell, J.C, Sankaran, B, Kim, C.W. | 登録日 | 2016-04-12 | 公開日 | 2017-04-19 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.486 Å) | 主引用文献 | Structural Basis of Analog Specificity in PKG I and II. ACS Chem. Biol., 12, 2017
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2OOB
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6B8R
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![BU of 6b8r by Molmil](/molmil-images/mine/6b8r) | Crystal structure of Staphylococcal nuclease variant Delta+PHS V23K/L36Q at cryogenic temperature | 分子名称: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | 著者 | Robinson, A.C, Schlessman, J.L, Garcia-Moreno E, B, Benning, M. | 登録日 | 2017-10-09 | 公開日 | 2017-10-18 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Dielectric Properties of a Protein Probed by Reversal of a Buried Ion Pair. J Phys Chem B, 122, 2018
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3K3A
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1SGN
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![BU of 1sgn by Molmil](/molmil-images/mine/1sgn) | ASN 18 VARIANT OF TURKEY OVOMUCOID INHIBITOR THIRD DOMAIN COMPLEXED WITH STREPTOMYCES GRISEUS PROTEINASE B | 分子名称: | Ovomucoid, PHOSPHATE ION, Streptogrisin B | 著者 | Huang, K, Lu, W, Anderson, S, Laskowski Jr, M, James, M.N.G. | 登録日 | 1999-03-25 | 公開日 | 2003-08-26 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Recruitment of a Buried K+ Ion to Stabilize the Negative Charge of Ionized P1 in the Hydrophobic Pocket: Crystal Structures of Glu18, Gln18, Asp18 and Asn18 Variants of Turkey Ovomucoid Inhibitor Third Domain Complexed with
Streptomyces griseus Protease B at Various pHs To be Published
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1SGE
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![BU of 1sge by Molmil](/molmil-images/mine/1sge) | GLU 18 VARIANT OF TURKEY OVOMUCOID INHIBITOR THIRD DOMAIN COMPLEXED WITH STREPTOMYCES GRISEUS PROTEINASE B AT PH 6.5 | 分子名称: | Ovomucoid, PHOSPHATE ION, Streptogrisin B | 著者 | Huang, K, Lu, W, Anderson, S, Laskowski Jr, M, James, M.N.G. | 登録日 | 1999-03-25 | 公開日 | 2003-08-26 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Recruitment of a Buried K+ Ion to Stabilize the Negative Charge of Ionized P1 in the Hydrophobic Pocket: Crystal Structures of Glu18, Gln18, Asp18 and Asn18 Variants of Turkey Ovomucoid Inhibitor Third Domain Complexed with Streptomyces griseus Protease B at Various pHs To be Published
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4X8C
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![BU of 4x8c by Molmil](/molmil-images/mine/4x8c) | Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK147 | 分子名称: | CALCIUM ION, Protein-arginine deiminase type-4, [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone | 著者 | Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J. | 登録日 | 2014-12-10 | 公開日 | 2015-01-28 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation. Nat.Chem.Biol., 11, 2015
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7WYO
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![BU of 7wyo by Molmil](/molmil-images/mine/7wyo) | Structure of the EV71 3Cpro with 338 inhibitor | 分子名称: | 3C protein, N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-enamide | 著者 | Qin, B, Hou, P, Gao, X, Cui, S. | 登録日 | 2022-02-16 | 公開日 | 2022-06-22 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.402 Å) | 主引用文献 | Acrylamide fragment inhibitors that induce unprecedented conformational distortions in enterovirus 71 3C and SARS-CoV-2 main protease. Acta Pharm Sin B, 12, 2022
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7WYL
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![BU of 7wyl by Molmil](/molmil-images/mine/7wyl) | Structure of the EV71 3Cpro with 337 inhibitor | 分子名称: | 3C protein, N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide | 著者 | Qin, B, Hou, P, Gao, X, Cui, S. | 登録日 | 2022-02-16 | 公開日 | 2022-06-22 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Acrylamide fragment inhibitors that induce unprecedented conformational distortions in enterovirus 71 3C and SARS-CoV-2 main protease. Acta Pharm Sin B, 12, 2022
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1OJA
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4PCO
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4PO5
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![BU of 4po5 by Molmil](/molmil-images/mine/4po5) | Crystal structure of allophycocyanin B from Synechocystis PCC 6803 | 分子名称: | Allophycocyanin beta chain, Allophycocyanin subunit alpha-B, PHYCOCYANOBILIN, ... | 著者 | Pang, P.P, Dong, L.L, Sun, Y.F, Zeng, X.L, Ding, W.L, Scheer, H, Yang, X, Zhao, K.H. | 登録日 | 2014-02-24 | 公開日 | 2014-10-29 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.751 Å) | 主引用文献 | The structure of allophycocyanin B from Synechocystis PCC 6803 reveals the structural basis for the extreme redshift of the terminal emitter in phycobilisomes. Acta Crystallogr.,Sect.D, 70, 2014
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5VA4
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6GG0
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1RBB
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1I1E
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![BU of 1i1e by Molmil](/molmil-images/mine/1i1e) | CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH DOXORUBICIN | 分子名称: | BOTULINUM NEUROTOXIN TYPE B, DOXORUBICIN, SULFATE ION, ... | 著者 | Eswaramoorthy, S, Kumaran, D, Swaminathan, S. | 登録日 | 2001-02-01 | 公開日 | 2001-11-21 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Crystallographic evidence for doxorubicin binding to the receptor-binding site in Clostridium botulinum neurotoxin B. Acta Crystallogr.,Sect.D, 57, 2001
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4X8G
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![BU of 4x8g by Molmil](/molmil-images/mine/4x8g) | Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK199 | 分子名称: | CALCIUM ION, Protein-arginine deiminase type-4, [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone | 著者 | Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J. | 登録日 | 2014-12-10 | 公開日 | 2015-01-28 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.29 Å) | 主引用文献 | Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation. Nat.Chem.Biol., 11, 2015
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5FZ9
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![BU of 5fz9 by Molmil](/molmil-images/mine/5fz9) | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment thieno(3,2-b)thiophene-5-carboxylic acid (N06263b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | 著者 | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | 登録日 | 2016-03-12 | 公開日 | 2016-03-30 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment Thieno(3,2-B)Thiophene -5-Carboxylic Acid (N06263B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) To be Published
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1UYX
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![BU of 1uyx by Molmil](/molmil-images/mine/1uyx) | Carbohydrate binding module (CBM6cm-2) from Cellvibrio mixtus lichenase 5A in complex with cellobiose | 分子名称: | CALCIUM ION, CELLULASE B, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | 著者 | Czjzek, M, Pires, V.M.R, Henshaw, J, Prates, J.A.M, Bolam, D, Henrissat, B, Gilbert, H.J. | 登録日 | 2004-03-03 | 公開日 | 2004-03-11 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | The Crystal Structure of the Family 6 Carbohydrate Binding Module from Cellvibrio Mixtus Endoglucanase 5A in Complex with Oligosaccharides Reveals Two Distinct Binding Sites with Different Ligand Specificities J.Biol.Chem., 279, 2004
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1LEC
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![BU of 1lec by Molmil](/molmil-images/mine/1lec) | STRUCTURES OF THE LECTIN IV OF GRIFFONIA SIMPLICIFOLIA AND ITS COMPLEX WITH THE LEWIS B HUMAN BLOOD GROUP DETERMINANT AT 2.0 ANGSTROMS RESOLUTION | 分子名称: | CALCIUM ION, MANGANESE (II) ION, SULFATE ION, ... | 著者 | Delbaere, L, Vandonselaar, M, Quail, J. | 登録日 | 1992-12-17 | 公開日 | 1994-01-31 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structures of the lectin IV of Griffonia simplicifolia and its complex with the Lewis b human blood group determinant at 2.0 A resolution. J.Mol.Biol., 230, 1993
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4MJI
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![BU of 4mji by Molmil](/molmil-images/mine/4mji) | T cell response to a HIV reverse transcriptase epitope presented by the protective allele HLA-B*51:01 | 分子名称: | Beta-2-microglobulin, HIV Reverse Transcriptase peptide Marker, HLA class I histocompatibility antigen, ... | 著者 | Rizkallah, P.J, Cole, D.K, Sewell, A.K, Motozono, C, Takiguchi, M. | 登録日 | 2013-09-03 | 公開日 | 2014-05-28 | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | 主引用文献 | Molecular basis of a dominant T cell response to an HIV reverse transcriptase 8-mer epitope presented by the protective allele HLA-B*51:01 J.Immunol., 192, 2014
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4N6V
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![BU of 4n6v by Molmil](/molmil-images/mine/4n6v) | Partial rotational order disorder structure of human stefin B | 分子名称: | Cystatin-B, SULFATE ION | 著者 | Renko, M, Taler-Vercic, A, Mihelic, M, Zerovnik, E, Turk, D. | 登録日 | 2013-10-14 | 公開日 | 2014-04-09 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Partial rotational lattice order-disorder in stefin B crystals. Acta Crystallogr.,Sect.D, 70, 2014
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