2NCT
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![BU of 2nct by Molmil](/molmil-images/mine/2nct) | NMR assignment and structure of a peptide derived from the membrane proximal external region of HIV-1 gp41 in the presence of hexafluoroisopropanol | Descriptor: | Envelope glycoprotein gp41 | Authors: | Jimenez, M, Nieva, J.L, Rujas, E, Partida-Hanon, A, Bruix, M. | Deposit date: | 2016-04-14 | Release date: | 2017-02-22 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural basis for broad neutralization of HIV-1 through the molecular recognition of 10E8 helical epitope at the membrane interface. Sci Rep, 6, 2016
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2C4I
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![BU of 2c4i by Molmil](/molmil-images/mine/2c4i) | Crystal structure of engineered avidin | Descriptor: | AVIDIN, BIOTIN, SULFATE ION | Authors: | Hytonen, V.P, Horha, J, Airenne, T.T, Niskanen, E.A, Helttunen, K, Johnson, M.S, Salminen, T.A, Kulomaa, M.S, Nordlund, H.R. | Deposit date: | 2005-10-19 | Release date: | 2006-07-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Controlling Quaternary Structure Assembly: Subunit Interface Engineering and Crystal Structure of Dual Chain Avidin. J.Mol.Biol., 359, 2006
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3Q7T
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![BU of 3q7t by Molmil](/molmil-images/mine/3q7t) | 2.15A resolution structure (I41 Form) of the ChxR receiver domain from Chlamydia trachomatis | Descriptor: | SODIUM ION, Transcriptional regulatory protein | Authors: | Hickey, J, Lovell, S, Battaile, K.P, Hu, L, Middaugh, C.R, Hefty, P.S. | Deposit date: | 2011-01-05 | Release date: | 2011-07-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | The atypical response regulator protein ChxR has structural characteristics and dimer interface interactions that are unique within the OmpR/PhoB subfamily. J.Biol.Chem., 286, 2011
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3WOH
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![BU of 3woh by Molmil](/molmil-images/mine/3woh) | |
2PJH
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![BU of 2pjh by Molmil](/molmil-images/mine/2pjh) | Strctural Model of the p97 N domain- npl4 UBD complex | Descriptor: | Nuclear protein localization protein 4 homolog, Transitional endoplasmic reticulum ATPase | Authors: | Isaacson, R, Pye, V.E, Simpson, S, Meyer, H.H, Zhang, X, Freemont, P. | Deposit date: | 2007-04-16 | Release date: | 2007-05-08 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Detailed structural insights into the p97-Npl4-Ufd1 interface. J.Biol.Chem., 282, 2007
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2E9X
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![BU of 2e9x by Molmil](/molmil-images/mine/2e9x) | The crystal structure of human GINS core complex | Descriptor: | DNA replication complex GINS protein PSF1, DNA replication complex GINS protein PSF2, GINS complex subunit 3, ... | Authors: | Kamada, K, Hanaoka, F. | Deposit date: | 2007-01-27 | Release date: | 2007-04-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of the human GINS complex and its assembly and functional interface in replication initiation Nat.Struct.Mol.Biol., 14, 2007
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2LXC
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![BU of 2lxc by Molmil](/molmil-images/mine/2lxc) | |
2LXB
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![BU of 2lxb by Molmil](/molmil-images/mine/2lxb) | |
4UYN
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![BU of 4uyn by Molmil](/molmil-images/mine/4uyn) | SAR156497 an exquisitely selective inhibitor of Aurora kinases | Descriptor: | AURORA KINASE A, ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | Authors: | Carry, J.C, Clerc, F, Minoux, H, Schio, L, Mauger, J, Nair, A, Parmantier, E, Lemoigne, R, Delorme, C, Nicolas, J.P, Krick, A, Abecassis, P.Y, Crocq-Stuerga, V, Pouzieux, S, Delarbre, L, Maignan, S, Bertrand, T, Bjergarde, K, Ma, N, Lachaud, S, Guizani, H, Lebel, R, Doerflinger, G, Monget, S, Perron, S, Gasse, F, Angouillant-Boniface, O, Filoche-Romme, B, Murer, M, Gontier, S, Prevost, C, Monteiro, M.L, Combeau, C. | Deposit date: | 2014-09-02 | Release date: | 2014-11-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Sar156497, an Exquisitely Selective Inhibitor of Aurora Kinases. J.Med.Chem., 58, 2015
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4V0Q
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![BU of 4v0q by Molmil](/molmil-images/mine/4v0q) | Dengue Virus Full Length NS5 Complexed with SAH | Descriptor: | ACETATE ION, GLYCEROL, NS5 POLYMERASE, ... | Authors: | Zhao, Y, Soh, S, Zheng, J, Phoo, W.W, Swaminathan, K, Cornvik, T.C, Lim, S.P, Shi, P.-Y, Lescar, J, Vasudevan, S.G, Luo, D. | Deposit date: | 2014-09-18 | Release date: | 2015-01-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A Crystal Structure of the Dengue Virus Ns5 Protein Reveals a Novel Inter-Domain Interface Essential for Protein Flexibility and Virus Replication. Plos Pathog., 11, 2015
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1IJ3
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![BU of 1ij3 by Molmil](/molmil-images/mine/1ij3) | |
1IJ2
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1IJ0
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1JCT
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![BU of 1jct by Molmil](/molmil-images/mine/1jct) | Glucarate Dehydratase, N341L mutant Orthorhombic Form | Descriptor: | D-GLUCARATE, Glucarate Dehydratase, ISOPROPYL ALCOHOL, ... | Authors: | Gulick, A.M, Hubbard, B.K, Gerlt, J.A, Rayment, I. | Deposit date: | 2001-06-11 | Release date: | 2001-09-05 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Evolution of enzymatic activities in the enolase superfamily: identification of the general acid catalyst in the active site of D-glucarate dehydratase from Escherichia coli. Biochemistry, 40, 2001
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2XNS
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![BU of 2xns by Molmil](/molmil-images/mine/2xns) | Crystal Structure Of Human G alpha i1 Bound To A Designed Helical Peptide Derived From The Goloco Motif Of RGS14 | Descriptor: | GUANINE NUCLEOTIDE-BINDING PROTEIN G(I) SUBUNIT ALPHA-1, GUANOSINE-5'-DIPHOSPHATE, REGULATOR OF G-PROTEIN SIGNALING 14, ... | Authors: | Bosch, D, Sammond, D.W, Butterfoss, G.L, Machius, M, Siderovski, D.P, Kuhlman, B. | Deposit date: | 2010-08-05 | Release date: | 2011-06-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.41 Å) | Cite: | Computational Design of the Sequence and Structure of a Protein-Binding Peptide. J.Am.Chem.Soc., 133, 2011
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1W97
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![BU of 1w97 by Molmil](/molmil-images/mine/1w97) | cyto-EpsL: the cytoplasmic domain of EpsL, an inner membrane component of the type II secretion system of Vibrio cholerae | Descriptor: | TYPE II SECRETION SYSTEM PROTEIN L | Authors: | Abendroth, J, Bagdasarian, M, Sansdkvist, M, Hol, W.G.J. | Deposit date: | 2004-10-06 | Release date: | 2004-11-30 | Last modified: | 2019-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The Structure of the Cytoplasmic Domain of Epsl, an Inner Membrane Component of the Type II Secretion System of Vibrio Cholerae: An Unusual Member of the Actin-Like ATPase Superfamily J.Mol.Biol., 344, 2004
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5SFW
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![BU of 5sfw by Molmil](/molmil-images/mine/5sfw) | Crystal Structure of human phosphodiesterase 10 in complex with 5-ethyl-8-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine | Descriptor: | (4R)-5-ethyl-8-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SFV
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![BU of 5sfv by Molmil](/molmil-images/mine/5sfv) | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-N-(1-cyclopentylpyrazol-3-yl)-2-methylpyrazole-3-carboxamide | Descriptor: | 4-(azetidine-1-carbonyl)-N-(1-cyclopentyl-1H-pyrazol-3-yl)-1-methyl-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SFY
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![BU of 5sfy by Molmil](/molmil-images/mine/5sfy) | Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[(E)-2-[2-methyl-5-(1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]ethenyl]-[1,2,4]triazolo[1,5-a]pyrazine | Descriptor: | (4S)-5,8-dimethyl-2-{(E)-2-[1-methyl-3-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SE8
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![BU of 5se8 by Molmil](/molmil-images/mine/5se8) | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]pyrazole-3-carboxamide | Descriptor: | 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SEI
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![BU of 5sei by Molmil](/molmil-images/mine/5sei) | Crystal Structure of human phosphodiesterase 10 in complex with 6-chloro-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine | Descriptor: | (4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SEW
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![BU of 5sew by Molmil](/molmil-images/mine/5sew) | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | Descriptor: | 6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Rodriguez-Sarmiento, R.M, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SF7
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![BU of 5sf7 by Molmil](/molmil-images/mine/5sf7) | Crystal Structure of human phosphodiesterase 10 in complex with 1-(2-chlorophenyl)-8-methoxy-3,4-dimethylimidazo[1,5-a]quinazolin-5-one | Descriptor: | (10S)-1-(2-chlorophenyl)-8-methoxy-3,4-dimethylimidazo[1,5-a]quinazolin-5(4H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SFO
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![BU of 5sfo by Molmil](/molmil-images/mine/5sfo) | Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazole-3-carboxamide | Descriptor: | 4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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5SE0
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![BU of 5se0 by Molmil](/molmil-images/mine/5se0) | Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[2-(2-hydroxyethyl)-5-pyridin-2-ylpyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide | Descriptor: | 6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
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