1Z7R
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![BU of 1z7r by Molmil](/molmil-images/mine/1z7r) | Solution Structure of reduced glutaredoxin C1 from Populus tremula x tremuloides | Descriptor: | glutaredoxin | Authors: | Feng, Y, Zhong, N, Rouhier, N, Jacquot, J.P, Xia, B. | Deposit date: | 2005-03-26 | Release date: | 2006-03-28 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structural Insight into Poplar Glutaredoxin C1 with a Bridging Iron-Sulfur Cluster at the Active Site Biochemistry, 45, 2006
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3ZSX
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![BU of 3zsx by Molmil](/molmil-images/mine/3zsx) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 1,2-ETHANEDIOL, 5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate, ACETATE ION, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZSV
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![BU of 3zsv by Molmil](/molmil-images/mine/3zsv) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium, 1,2-ETHANEDIOL, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZSY
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![BU of 3zsy by Molmil](/molmil-images/mine/3zsy) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZSZ
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![BU of 3zsz by Molmil](/molmil-images/mine/3zsz) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT1
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![BU of 3zt1 by Molmil](/molmil-images/mine/3zt1) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT2
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![BU of 3zt2 by Molmil](/molmil-images/mine/3zt2) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZSW
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![BU of 3zsw by Molmil](/molmil-images/mine/3zsw) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium, ACETIC ACID, CHLORIDE ION, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT0
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![BU of 3zt0 by Molmil](/molmil-images/mine/3zt0) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM, INTEGRASE, SULFATE ION | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZSR
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![BU of 3zsr by Molmil](/molmil-images/mine/3zsr) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-06-30 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT4
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![BU of 3zt4 by Molmil](/molmil-images/mine/3zt4) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 1,2-ETHANEDIOL, 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design Plos One, 7, 2012
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3ZSQ
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![BU of 3zsq by Molmil](/molmil-images/mine/3zsq) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, GLYCEROL, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-06-30 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT3
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![BU of 3zt3 by Molmil](/molmil-images/mine/3zt3) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 1,2-ETHANEDIOL, 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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8IGN
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![BU of 8ign by Molmil](/molmil-images/mine/8ign) | Crystal structure of SARS-CoV-2 main protease in complex with RAY1216 | Descriptor: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 3C-like proteinase nsp5 | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | Deposit date: | 2023-02-21 | Release date: | 2023-04-05 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nat Microbiol, 9, 2024
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8IGO
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![BU of 8igo by Molmil](/molmil-images/mine/8igo) | Crystal structure of apo SARS-CoV-2 main protease | Descriptor: | 3C-like proteinase nsp5 | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | Deposit date: | 2023-02-21 | Release date: | 2023-04-05 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nat Microbiol, 9, 2024
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8I9I
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![BU of 8i9i by Molmil](/molmil-images/mine/8i9i) | |
3ZSO
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![BU of 3zso by Molmil](/molmil-images/mine/3zso) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based design | Descriptor: | 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, INTEGRASE, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Deadman, J.J, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L. | Deposit date: | 2011-06-30 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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2K7X
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![BU of 2k7x by Molmil](/molmil-images/mine/2k7x) | |
3HZJ
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![BU of 3hzj by Molmil](/molmil-images/mine/3hzj) | Crystal structure of the RabGAP domain of the RABGAP1L protein | Descriptor: | RAB GTPase-activating protein 1-like, UNKNOWN ATOM OR ION | Authors: | Nedyalkova, L, Tempel, W, Tong, Y, Zhong, N, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-06-23 | Release date: | 2009-07-14 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the RabGAP domain of the RABGAP1L protein To be Published
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3QIJ
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![BU of 3qij by Molmil](/molmil-images/mine/3qij) | Primitive-monoclinic crystal structure of the FERM domain of protein 4.1R | Descriptor: | Protein 4.1, UNKNOWN ATOM OR ION | Authors: | Nedyalkova, L, Zhong, N, Tong, Y, Tempel, W, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2011-01-27 | Release date: | 2011-02-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Primitive-monoclinic crystal structure of the FERM domain of protein 4.1R to be published
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3IEZ
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![BU of 3iez by Molmil](/molmil-images/mine/3iez) | Crystal structure of the RasGAP C-terminal (RGC) domain of IQGAP2 | Descriptor: | Ras GTPase-activating-like protein IQGAP2, UNKNOWN ATOM OR ION | Authors: | Nedyalkova, L, Tempel, W, Tong, Y, Zhong, N, Crombet, L, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-07-23 | Release date: | 2009-11-03 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of the RasGAP C-terminal (RGC) domain
of IQGAP2 To be Published
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3KFV
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![BU of 3kfv by Molmil](/molmil-images/mine/3kfv) | Crystal structure of the SH3-kinase fragment of tight junction protein 3 (TJP3) in apo-form | Descriptor: | Tight junction protein ZO-3, UNKNOWN ATOM OR ION | Authors: | Tong, Y, Nedyalkova, L, Tempel, W, Zhong, N, Guan, X, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-10-28 | Release date: | 2009-11-03 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of the SH3-kinase fragment of tight junction protein 3 (TJP3) in apo-form to be published
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3O46
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![BU of 3o46 by Molmil](/molmil-images/mine/3o46) | Crystal structure of the PDZ domain of MPP7 | Descriptor: | MAGUK p55 subfamily member 7, UNKNOWN ATOM OR ION | Authors: | Nedyalkova, L, Tong, Y, Tempel, W, Zhong, N, Guan, X, Landry, R, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-07-26 | Release date: | 2010-08-04 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structure of the PDZ domain of MPP7 TO BE PUBLISHED
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4HE7
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![BU of 4he7 by Molmil](/molmil-images/mine/4he7) | Crystal Structure of Brazzein | Descriptor: | Defensin-like protein, SODIUM ION | Authors: | Nagata, K, Hongo, N, Kameda, Y, Yamamura, A, Sasaki, H, Lee, W.C, Ishikawa, K, Suzuki, E, Tanokura, M. | Deposit date: | 2012-10-03 | Release date: | 2013-03-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The structure of brazzein, a sweet-tasting protein from the wild African plant Pentadiplandra brazzeana Acta Crystallogr.,Sect.D, 69, 2013
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3LLU
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![BU of 3llu by Molmil](/molmil-images/mine/3llu) | Crystal structure of the nucleotide-binding domain of Ras-related GTP-binding protein C | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Ras-related GTP-binding protein C, ... | Authors: | Nedyalkova, L, Tempel, W, Tong, Y, Crombet, L, Zhong, N, Guan, X, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2010-01-29 | Release date: | 2010-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of the nucleotide-binding domain of Ras-related GTP-binding protein C to be published
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