6TW4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tw4 by Molmil](/molmil-images/mine/6tw4) | HumRadA22F in complex with compound 6 | Descriptor: | CALCIUM ION, DNA repair and recombination protein RadA, ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide | Authors: | Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-12 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
|
|
7PUS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pus by Molmil](/molmil-images/mine/7pus) | ERK5 in complex with Pyrrole Carboxamide scaffold | Descriptor: | 4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide, Mitogen-activated protein kinase 7 | Authors: | Tucker, J.A, Martin, M.P, Endicott, J.A, Noble, M.E.N. | Deposit date: | 2021-09-30 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Parallel Optimization of Potency and Pharmacokinetics Leading to the Discovery of a Pyrrole Carboxamide ERK5 Kinase Domain Inhibitor. J.Med.Chem., 65, 2022
|
|
1F3J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1f3j by Molmil](/molmil-images/mine/1f3j) | HISTOCOMPATIBILITY ANTIGEN I-AG7 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, H-2 CLASS II HISTOCOMPATIBILITY ANTIGEN, LYSOZYME C, ... | Authors: | Latek, R.R, Unanue, E.R, Fremont, D.H. | Deposit date: | 2000-06-04 | Release date: | 2000-09-20 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural basis of peptide binding and presentation by the type I diabetes-associated MHC class II molecule of NOD mice. Immunity, 12, 2000
|
|
4L7D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l7d by Molmil](/molmil-images/mine/4l7d) | Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | Descriptor: | (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | Authors: | Jnoff, E, Brookfield, F, Albrecht, C, Barker, J.J, Barker, O, Beaumont, E, Bromidge, S, Brooks, M, Ceska, T, Courade, J.P, Crabbe, T, Duclos, S, Fryatt, T, Jigorel, E, Kwong, J, Sands, Z, Smith, M.A. | Deposit date: | 2013-06-13 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. Chemmedchem, 9, 2014
|
|
6EQG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eqg by Molmil](/molmil-images/mine/6eqg) | Crystal structure of a polyethylene terephthalate degrading hydrolase from Ideonella sakaiensis in spacegroup P21 | Descriptor: | CHLORIDE ION, Poly(ethylene terephthalate) hydrolase, SULFATE ION | Authors: | Austin, H.P, Allen, M.D, Johnson, C.W, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2017-10-12 | Release date: | 2018-04-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.799 Å) | Cite: | Characterization and engineering of a plastic-degrading aromatic polyesterase. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
1SL7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1sl7 by Molmil](/molmil-images/mine/1sl7) | Crystal structure of calcium-loaded apo-obelin from Obelia longissima | Descriptor: | CALCIUM ION, Obelin | Authors: | Deng, L, Markova, S.V, Vysotski, E.S, Liu, Z.J, Lee, J, Rose, J, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG) | Deposit date: | 2004-03-05 | Release date: | 2004-12-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | All three Ca2+-binding loops of photoproteins bind calcium ions: The crystal structures of calcium-loaded apo-aequorin and apo-obelin. Protein Sci., 14, 2005
|
|
7SD5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sd5 by Molmil](/molmil-images/mine/7sd5) | Crystallographic structure of neutralizing antibody 10-40 in complex with SARS-CoV-2 spike receptor binding domain | Descriptor: | 10-40 Heavy chain, 10-40 Light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Reddem, E.R, Casner, R.G, Shapiro, L. | Deposit date: | 2021-09-29 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | An antibody class with a common CDRH3 motif broadly neutralizes sarbecoviruses. Sci Transl Med, 14, 2022
|
|
6XNY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xny by Molmil](/molmil-images/mine/6xny) | Structure of RAG1 (R848M/E649V)-RAG2-DNA Strand Transfer Complex (Paired-Form) | Descriptor: | 12RSS integration strand (55-mer), 12RSS signal DNA top strand (34-mer), 23RSS integration strand (66-mer), ... | Authors: | Zhang, Y, Corbett, E, Wu, S, Schatz, D.G. | Deposit date: | 2020-07-05 | Release date: | 2020-08-26 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis for the activation and suppression of transposition during evolution of the RAG recombinase. Embo J., 39, 2020
|
|
5IIM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iim by Molmil](/molmil-images/mine/5iim) | Crystal structure of the pre-catalytic ternary extension complex of DNA polymerase lambda with an 8-oxo-dG:dA base-pair | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, DNA (5'-D(*CP*AP*GP*TP*AP*A)-3'), DNA (5'-D(*CP*GP*GP*CP*AP*(8OG)P*TP*AP*CP*TP*G)-3'), ... | Authors: | Burak, M.J, Guja, K.E, Garcia-Diaz, M. | Deposit date: | 2016-03-01 | Release date: | 2016-09-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.941 Å) | Cite: | A fidelity mechanism in DNA polymerase lambda promotes error-free bypass of 8-oxo-dG. Embo J., 35, 2016
|
|
5SVR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5svr by Molmil](/molmil-images/mine/5svr) | Crystal structure of the ATP-gated human P2X3 ion channel bound to competitive antagonist A-317491 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid, MAGNESIUM ION, ... | Authors: | Mansoor, S.E, Lu, W, Oosterheert, W, Shekhar, M, Tajkhorshid, E, Gouaux, E. | Deposit date: | 2016-08-07 | Release date: | 2016-10-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | X-ray structures define human P2X3 receptor gating cycle and antagonist action. Nature, 538, 2016
|
|
6X8Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x8q by Molmil](/molmil-images/mine/6x8q) | |
6X8U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x8u by Molmil](/molmil-images/mine/6x8u) | |
6XVB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xvb by Molmil](/molmil-images/mine/6xvb) | Crystal structure of the kinase domain of human c-KIT with a cyclic imidate inhibitor covalently bound to Cys788 | Descriptor: | Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide | Authors: | Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | Deposit date: | 2020-01-21 | Release date: | 2020-05-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors. J.Am.Chem.Soc., 142, 2020
|
|
5IIJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5iij by Molmil](/molmil-images/mine/5iij) | Crystal structure of the pre-catalytic ternary complex of DNA polymerase lambda with a templating 8-oxo-dG and an incoming dCTP | Descriptor: | 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE, DNA (5'-D(*CP*AP*GP*TP*AP*(DOC))-3'), DNA (5'-D(*CP*GP*GP*CP*(8OG)P*GP*TP*AP*CP*TP*G)-3'), ... | Authors: | Burak, M.J, Guja, K.E, Garcia-Diaz, M. | Deposit date: | 2016-03-01 | Release date: | 2016-08-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.724 Å) | Cite: | A fidelity mechanism in DNA polymerase lambda promotes error-free bypass of 8-oxo-dG. Embo J., 35, 2016
|
|
7Z2P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7z2p by Molmil](/molmil-images/mine/7z2p) | Tubulin-nocodazole complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Prota, A.E, Muehlethaler, T, Cavalli, A, Steinmetz, M.O. | Deposit date: | 2022-02-28 | Release date: | 2022-08-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents. Eur.J.Med.Chem., 241, 2022
|
|
6IDI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6idi by Molmil](/molmil-images/mine/6idi) | Cryo-EM structure of Immature Dengue virus serotype 3 in complex with human antibody 1H10 Fab at pH 8.0. | Descriptor: | Envelope protein, Fab 1H10 heavy chain (V-region), Fab 1H10 light chain (V-region), ... | Authors: | Wirawan, M, Fibriansah, G, Ng, T.S, Zhang, Q, Kostyuchenko, V.A, Shi, J, Lok, S.M. | Deposit date: | 2018-09-10 | Release date: | 2018-12-12 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (12 Å) | Cite: | Mechanism of Enhanced Immature Dengue Virus Attachment to Endosomal Membrane Induced by prM Antibody. Structure, 27, 2019
|
|
6UD7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ud7 by Molmil](/molmil-images/mine/6ud7) | Crystal structure of full-length human DCAF15-DDB1(deltaBPB)-DDA1-RBM39 in complex with indisulam | Descriptor: | DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, DNA damage-binding protein 1,DNA damage-binding protein 1, ... | Authors: | Bussiere, D.E, Shu, W, Xie, L, Knapp, M. | Deposit date: | 2019-09-18 | Release date: | 2019-12-18 | Last modified: | 2020-01-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis of indisulam-mediated RBM39 recruitment to DCAF15 E3 ligase complex. Nat.Chem.Biol., 16, 2020
|
|
5TFT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tft by Molmil](/molmil-images/mine/5tft) | Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | Descriptor: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hsu, M.H, Johnson, E.F. | Deposit date: | 2016-09-26 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J. Med. Chem., 60, 2017
|
|
6EN6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6en6 by Molmil](/molmil-images/mine/6en6) | Crystal structure B of the Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor. | Descriptor: | (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Cozier, G.E, Acharya, K.R, Fienberg, S, Chibale, K, Sturrock, E.D. | Deposit date: | 2017-10-04 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Design and Development of a Potent and Selective Novel Diprolyl Derivative That Binds to the N-Domain of Angiotensin-I Converting Enzyme. J. Med. Chem., 61, 2018
|
|
8P6U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p6u by Molmil](/molmil-images/mine/8p6u) | Human carbonic anhydrase II containing 5-fluorotryptophanes | Descriptor: | BENZOIC ACID, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Pham, L.B.T, Costantino, A, Barbieri, L, Calderone, V, Luchinat, E, Banci, L. | Deposit date: | 2023-05-30 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Controlling the incorporation of fluorinated amino acids in human cells and its structural impact. Protein Sci., 33, 2024
|
|
6IDK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6idk by Molmil](/molmil-images/mine/6idk) | Cryo-EM structure of Immature Dengue virus serotype 3 in complex with human antibody 1H10 Fab at pH 5.0 (Class I particle) | Descriptor: | Envelope protein, Fab 1H10 heavy chain (V-region), Fab 1H10 light chain (V-region), ... | Authors: | Wirawan, M, Fibriansah, G, Ng, T.S, Zhang, Q, Kostyuchenko, V.A, Shi, J, Lok, S.M. | Deposit date: | 2018-09-10 | Release date: | 2018-12-12 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (25 Å) | Cite: | Mechanism of Enhanced Immature Dengue Virus Attachment to Endosomal Membrane Induced by prM Antibody. Structure, 27, 2019
|
|
4CZZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4czz by Molmil](/molmil-images/mine/4czz) | Histone demethylase LSD1(KDM1A)-CoREST3 Complex | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 3 | Authors: | Barrios, A.P, Gomez, A.V, Saez, J.E, Ciossani, G, Toffolo, E, Battaglioli, E, Mattevi, A, Andres, M.E. | Deposit date: | 2014-04-23 | Release date: | 2014-06-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Differential Properties of Transcriptional Complexes Formed by the Corest Family. Mol.Cell.Biol., 34, 2014
|
|
1INN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1inn by Molmil](/molmil-images/mine/1inn) | CRYSTAL STRUCTURE OF D. RADIODURANS LUXS, P21 | Descriptor: | AUTOINDUCER-2 PRODUCTION PROTEIN LUXS, METHIONINE, ZINC ION | Authors: | Lewis, H.A, Furlong, E.B, Bergseid, M.G, Sanderson, W.E, Buchanan, S.G. | Deposit date: | 2001-05-14 | Release date: | 2001-06-08 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A structural genomics approach to the study of quorum sensing: crystal structures of three LuxS orthologs. Structure, 9, 2001
|
|
6IEJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6iej by Molmil](/molmil-images/mine/6iej) | The C2 domain of cytosolic phospholipase A2 alpha bound to phosphatidylcholine | Descriptor: | 1,2-dihexanoyl-sn-glycero-3-phosphocholine, CALCIUM ION, Cytosolic phospholipase A2, ... | Authors: | Hirano, Y, Gao, Y.G, Stephenson, D.J, Vu, N.T, Malinina, L, Chalfant, C.E, Patel, D.J, Brown, R.E. | Deposit date: | 2018-09-14 | Release date: | 2019-05-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.206 Å) | Cite: | Structural basis of phosphatidylcholine recognition by the C2-domain of cytosolic phospholipase A2alpha. Elife, 8, 2019
|
|
6EQH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eqh by Molmil](/molmil-images/mine/6eqh) | Crystal structure of a polyethylene terephthalate degrading hydrolase from Ideonella sakaiensis in spacegroup C2221 | Descriptor: | Poly(ethylene terephthalate) hydrolase | Authors: | Austin, H.P, Allen, M.D, Johnson, C.W, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2017-10-12 | Release date: | 2018-04-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Characterization and engineering of a plastic-degrading aromatic polyesterase. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|