1ZS5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1zs5 by Molmil](/molmil-images/mine/1zs5) | Structure-based evaluation of selective and non-selective small molecules that block HIV-1 TAT and PCAF association | Descriptor: | (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE, Histone acetyltransferase PCAF | Authors: | Zeng, L, Godbole, S, Muller, M, Yan, S, Sanchez, R, Zhou, M. | Deposit date: | 2005-05-23 | Release date: | 2006-05-23 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure-based evaluation of selective nad non-selective small molecules that block hiv-1 tat and pcaf association TO BE PUBLISHED
|
|
5LP5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lp5 by Molmil](/molmil-images/mine/5lp5) | Complex between Penicillin-Binding Protein (PBP2) and MreC from Helicobacter pylori | Descriptor: | Penicillin-binding protein 2 (Pbp2), Rod shape-determining protein (MreC) | Authors: | Contreras-Martel, C, Martins, A, Ecobichon, C, Maragno, D.M, Mattei, P.J, El Ghachi, M, Hicham, S, Hardouin, P, Boneca, I.G, Dessen, A. | Deposit date: | 2016-08-11 | Release date: | 2017-08-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Molecular architecture of the PBP2-MreC core bacterial cell wall synthesis complex. Nat Commun, 8, 2017
|
|
4MTZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mtz by Molmil](/molmil-images/mine/4mtz) | Structure of XIAP-BIR1 in complex with NF023 | Descriptor: | 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-trisulfonic acid, E3 ubiquitin-protein ligase XIAP, SULFATE ION, ... | Authors: | Cossu, F, Milani, M, Grassi, S, Mastrangelo, E, Bolognesi, M. | Deposit date: | 2013-09-20 | Release date: | 2014-09-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Protein-protein interactions in nfkb pathway: novel tools to promote apoptosis in cancer therapy To be Published
|
|
1LED
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1led by Molmil](/molmil-images/mine/1led) | STRUCTURES OF THE LECTIN IV OF GRIFFONIA SIMPLICIFOLIA AND ITS COMPLEX WITH THE LEWIS B HUMAN BLOOD GROUP DETERMINANT AT 2.0 ANGSTROMS RESOLUTION | Descriptor: | CALCIUM ION, MANGANESE (II) ION, SULFATE ION, ... | Authors: | Delbaere, L, Vandonselaar, M, Quail, J. | Deposit date: | 1992-12-17 | Release date: | 1994-01-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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
|
|
5ZK7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zk7 by Molmil](/molmil-images/mine/5zk7) | Stapled-peptides tailored against initiation of translation | Descriptor: | 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, ACE-ARG-TYR-SER-ARG-MK8-GLN-LEU-LEU-MK8-LEU-PHE-ARG-NH2, CHLORIDE ION, ... | Authors: | Lama, D, Liberator, A, Frosi, Y, Nakhle, J, Tsomia, N, Bashir, T, Lane, D.P, Brown, C.J, Verma, C.S, Auvin, S, Ciesielski, F, Uhring, M. | Deposit date: | 2018-03-23 | Release date: | 2019-02-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structural insights reveal a recognition feature for tailoring hydrocarbon stapled-peptides against the eukaryotic translation initiation factor 4E protein. Chem Sci, 10, 2019
|
|
5AQU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5aqu by Molmil](/molmil-images/mine/5aqu) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | (1S,2R,3R,5R)-3-(HYDROXYMETHYL)-5-((5-METHOXYQUINAZOLIN-4-YL)AMINO)CYCLOPENTANE-1,2-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
|
|
5GAT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5gat by Molmil](/molmil-images/mine/5gat) | SOLUTION NMR STRUCTURE OF THE WILD TYPE DNA BINDING DOMAIN OF AREA COMPLEXED TO A 13BP DNA CONTAINING A CGATA SITE, 35 STRUCTURES | Descriptor: | DNA (5'-D(*CP*AP*GP*CP*GP*AP*TP*AP*GP*AP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*TP*CP*TP*AP*TP*CP*GP*CP*TP*G)-3'), NITROGEN REGULATORY PROTEIN AREA, ... | Authors: | Clore, G.M, Starich, M, Wikstrom, M, Gronenborn, A.M. | Deposit date: | 1997-11-07 | Release date: | 1998-01-28 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | The solution structure of a fungal AREA protein-DNA complex: an alternative binding mode for the basic carboxyl tail of GATA factors. J.Mol.Biol., 277, 1998
|
|
5AQN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5aqn by Molmil](/molmil-images/mine/5aqn) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, BENZOFURO[3,2-D]PYRIMIDIN-4(3H)-ONE, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
|
|
7L4Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l4z by Molmil](/molmil-images/mine/7l4z) | Structure of SARS-CoV-2 spike RBD in complex with cyclic peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACE-DTY-LYS-ALA-GLY-VAL-VAL-TYR-GLY-TYR-ASN-ALA-TRP-ILE-ARG-CYS-NH2, Spike protein S1 | Authors: | Christie, M, Mackay, J.P, Passioura, T, Payne, R.J. | Deposit date: | 2020-12-21 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.96 Å) | Cite: | Discovery of Cyclic Peptide Ligands to the SARS-CoV-2 Spike Protein Using mRNA Display. Acs Cent.Sci., 7, 2021
|
|
1LFU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1lfu by Molmil](/molmil-images/mine/1lfu) | NMR Solution Structure of the Extended PBX Homeodomain Bound to DNA | Descriptor: | 5'-D(*GP*CP*GP*CP*AP*TP*GP*AP*TP*TP*GP*CP*CP*C)-3', 5'-D(*GP*GP*GP*CP*AP*AP*TP*CP*AP*TP*GP*CP*GP*C)-3', homeobox protein PBX1 | Authors: | Sprules, T, Green, N, Featherstone, M, Gehring, K. | Deposit date: | 2002-04-12 | Release date: | 2003-01-14 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Lock and Key Binding of the HOX YPWM Peptide to the PBX Homeodomain J.Biol.Chem., 278, 2003
|
|
1RHB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1rhb by Molmil](/molmil-images/mine/1rhb) | WATER DEPENDENT DOMAIN MOTION AND FLEXIBILITY IN RIBONUCLEASE A AND THE INVARIANT FEATURES IN ITS HYDRATION SHELL. AN X-RAY STUDY OF TWO LOW HUMIDITY CRYSTAL FORMS OF THE ENZYME | Descriptor: | RIBONUCLEASE A | Authors: | Radha Kishan, K.V, Chandra, N.R, Sudarsanakumar, C, Suguna, K, Vijayan, M. | Deposit date: | 1994-11-13 | Release date: | 1995-02-27 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Water-dependent domain motion and flexibility in ribonuclease A and the invariant features in its hydration shell. An X-ray study of two low-humidity crystal forms of the enzyme. Acta Crystallogr.,Sect.D, 51, 1995
|
|
5AQO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5aqo by Molmil](/molmil-images/mine/5aqo) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-METHYLQUINAZOLIN-4-AMINE, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
|
|
5LTC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ltc by Molmil](/molmil-images/mine/5ltc) | |
5AQG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5aqg by Molmil](/molmil-images/mine/5aqg) | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | (2R,3R,4S,5R)-2-(3-AMINO-5-METHYL-1,4,5,6,8-PENTAAZAACENAPHTHYLEN-1(5H)-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
|
|
3N31
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3n31 by Molmil](/molmil-images/mine/3n31) | Crystal Structure of the complex of type I ribosome inactivating protein with fucose at 2.1A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Ribosome inactivating protein, ... | Authors: | Kushwaha, G.S, Pandey, N, Perbandt, M, Betzel, C, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2010-05-19 | Release date: | 2010-06-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Crystal Structure of the complex of type I ribosome inactivating protein with fucose at 2.1A resolution To be Published
|
|
6RLY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rly by Molmil](/molmil-images/mine/6rly) | Human MMP12 (catalytic domain) in complex with AP316 | Descriptor: | 2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide, ACETOHYDROXAMIC ACID, CALCIUM ION, ... | Authors: | Calderone, V, Fragai, M, Luchinat, C. | Deposit date: | 2019-05-03 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Exploration of zinc-binding groups for the design of inhibitors for the oxytocinase subfamily of M1 aminopeptidases. Bioorg.Med.Chem., 27, 2019
|
|
5G4W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5g4w by Molmil](/molmil-images/mine/5g4w) | S. enterica HisA mutant D7N, D10G, Dup13-15 (VVR) with substrate ProFAR | Descriptor: | GLYCEROL, HISA, [(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[(E)-[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]amino]methylideneamino]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | Authors: | Guo, X, Soderholm, A, Newton, M, Nasvall, J, Duarte, F, Andersson, D, Patrick, W, Selmer, M. | Deposit date: | 2016-05-17 | Release date: | 2017-04-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and functional innovations in the real-time evolution of new ( beta alpha )8 barrel enzymes. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5G5I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5g5i by Molmil](/molmil-images/mine/5g5i) | S. enterica HisA mutant D10G | Descriptor: | 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, PHOSPHATE ION | Authors: | Guo, X, Soderholm, A, Newton, M, Nasvall, J, Andersson, D, Patrick, W, Selmer, M. | Deposit date: | 2016-05-25 | Release date: | 2017-04-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Structural and functional innovations in the real-time evolution of new ( beta alpha )8 barrel enzymes. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
6RWK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rwk by Molmil](/molmil-images/mine/6rwk) | |
5NQA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nqa by Molmil](/molmil-images/mine/5nqa) | Crystal structure of GalNAc-T4 in complex with the monoglycopeptide 3 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose, GLYCEROL, ... | Authors: | de las Rivas, M, Lira-Navarrete, E, Daniel, E.J.P, Companon, I, Coelho, H, Diniz, A, Jimenez-Barbero, J, Peregrina, J.M, Clausen, H, Corzana, F, Marcelo, F, Jimenez-Oses, G, Gerken, T.A, Hurtado-Guerrero, R. | Deposit date: | 2017-04-19 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The interdomain flexible linker of the polypeptide GalNAc transferases dictates their long-range glycosylation preferences. Nat Commun, 8, 2017
|
|
6RXP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rxp by Molmil](/molmil-images/mine/6rxp) | Crystal structure of CobB Ac2 (A76G,I131C,V162A) in complex with H4K16-Crotonyl peptide | Descriptor: | Histone H4, NAD-dependent protein deacylase, ZINC ION | Authors: | Spinck, M, Gasper, R, Neumann, H. | Deposit date: | 2019-06-08 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Evolved, Selective Erasers of Distinct Lysine Acylations. Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
5B1E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5b1e by Molmil](/molmil-images/mine/5b1e) | |
5B3I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5b3i by Molmil](/molmil-images/mine/5b3i) | Homo-dimeric structure of cytochrome c' from Thermophilic Hydrogenophilus thermoluteolus | Descriptor: | Cytochrome c prime, HEME C | Authors: | Fujii, S, Oki, H, Kawahara, K, Yamane, D, Yamanaka, M, Maruno, T, Kobayashi, Y, Masanari, M, Wakai, S, Nishihara, H, Ohkubo, T, Sambongi, Y. | Deposit date: | 2016-02-29 | Release date: | 2017-03-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural and functional insights into thermally stable cytochrome c' from a thermophile Protein Sci., 26, 2017
|
|
6K0G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6k0g by Molmil](/molmil-images/mine/6k0g) | Crystal Structure of UDP-glucose 4-epimerase from Bifidobacterium longum in complex with NAD+ and UDP | Descriptor: | MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, UDP-glucose 4-epimerase, ... | Authors: | Nam, Y.-W, Nishimoto, M, Arakawa, T, Kitaoka, M, Fushinobu, S. | Deposit date: | 2019-05-06 | Release date: | 2019-08-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for broad substrate specificity of UDP-glucose 4-epimerase in the human milk oligosaccharide catabolic pathway of Bifidobacterium longum. Sci Rep, 9, 2019
|
|
5G1T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5g1t by Molmil](/molmil-images/mine/5g1t) | S. enterica HisA mutant dup13-15, D10G | Descriptor: | 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, PHOSPHATE ION | Authors: | Guo, X, Soderholm, A, Newton, M, Nasvall, J, Andersson, D, Patrick, W, Selmer, M. | Deposit date: | 2016-03-30 | Release date: | 2017-04-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and functional innovations in the real-time evolution of new ( beta alpha )8 barrel enzymes. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|