6RQK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rqk by Molmil](/molmil-images/mine/6rqk) | Crystal structure of GH125 1,6-alpha-mannosidase from Clostridium perfringens in complex with mannoimidazole | Descriptor: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, Alpha-1,6-mannosidase | Authors: | Males, A, Davies, G.J. | Deposit date: | 2019-05-16 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Distortion of mannoimidazole supports a B2,5boat transition state for the family GH125 alpha-1,6-mannosidase from Clostridium perfringens. Org.Biomol.Chem., 17, 2019
|
|
4H13
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4h13 by Molmil](/molmil-images/mine/4h13) | Crystal Structure of the Cytochrome b6f Complex from Mastigocladus laminosus with TDS | Descriptor: | (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate, (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... | Authors: | Hasan, S.S, Yamashita, E, Baniulis, D, Cramer, W.A. | Deposit date: | 2012-09-10 | Release date: | 2013-02-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | Quinone-dependent proton transfer pathways in the photosynthetic cytochrome b6f complex Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
5JNA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jna by Molmil](/molmil-images/mine/5jna) | Crystal structure for the complex of human carbonic anhydrase IV and topiramate | Descriptor: | ACETATE ION, Carbonic anhydrase 4, GLYCEROL, ... | Authors: | Chen, Z, Waheed, A, Di Cera, E, Sly, W.S. | Deposit date: | 2016-04-29 | Release date: | 2017-05-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV. Eur. Biophys. J., 47, 2018
|
|
6CJP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cjp by Molmil](/molmil-images/mine/6cjp) | Candida albicans Hsp90 nucleotide binding domain in complex with radicicol | Descriptor: | (1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one, Heat shock protein 90 homolog | Authors: | Nation, C, Pizarro, J.C. | Deposit date: | 2018-02-26 | Release date: | 2019-01-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for species-selective targeting of Hsp90 in a pathogenic fungus. Nat Commun, 10, 2019
|
|
6CF7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cf7 by Molmil](/molmil-images/mine/6cf7) | |
6WV5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wv5 by Molmil](/molmil-images/mine/6wv5) | Human VKOR C43S mutant with vitamin K1 epoxide | Descriptor: | (2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione, Vitamin K epoxide reductase Cys43Ser mutant, termini restrained by green fluorescent protein | Authors: | Liu, S, Sukumar, N, Li, W. | Deposit date: | 2020-05-05 | Release date: | 2020-11-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis of antagonizing the vitamin K catalytic cycle for anticoagulation. Science, 371, 2021
|
|
6TFX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tfx by Molmil](/molmil-images/mine/6tfx) | Structure in P21 form of the PBP/SBP MoaA in complex with mannopinic acid from A.tumefacien R10 | Descriptor: | (2~{R})-2-[[(3~{R},4~{R},5~{S})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid, 1,2-ETHANEDIOL, ABC transporter substrate-binding protein, ... | Authors: | Morera, S, Vigouroux, A. | Deposit date: | 2019-11-14 | Release date: | 2020-01-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Import pathways of the mannityl-opines into the bacterial pathogen Agrobacterium tumefaciens: structural, affinity and in vivo approaches. Biochem.J., 477, 2020
|
|
6T2W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t2w by Molmil](/molmil-images/mine/6t2w) | Crystal structure of the CSF1R kinase domain with a dihydropurinone inhibitor (compound 4) | Descriptor: | 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Macrophage colony-stimulating factor 1 receptor, SULFATE ION | Authors: | Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | Deposit date: | 2019-10-09 | Release date: | 2020-01-01 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J.Med.Chem., 63, 2020
|
|
6C9X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c9x by Molmil](/molmil-images/mine/6c9x) | THE CRYSTAL STRUCTURE OF THE alpha-Glucosidase (GH 31) FROM RUMINOCOCCUS OBEUM ATCC 29174 in complex with voglibose | Descriptor: | (1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, CHLORIDE ION, FORMIC ACID, ... | Authors: | Tan, K, Tesar, C, Jedrzejczak, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2018-01-29 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.457 Å) | Cite: | THE CRYSTAL STRUCTURE OF THE alpha-Glucosidase (GH 31) FROM RUMINOCOCCUS OBEUM ATCC 29174 in complex with voglibose To Be Published
|
|
3EM4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3em4 by Molmil](/molmil-images/mine/3em4) | Crystal structure of atazanavir (ATV) in complex with I50L/A71V drug-resistant HIV-1 protease | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, PHOSPHATE ION, ... | Authors: | Prabu-Jeyabalan, M, King, N, Royer, C, Schiffer, C. | Deposit date: | 2008-09-23 | Release date: | 2009-09-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Kinetic and Structural studies on atazanavir-specific I50L drug-resistant HIV-1 protease mutant To be Published
|
|
5JOG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jog by Molmil](/molmil-images/mine/5jog) | CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-3 | Descriptor: | 3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide, COP9 signalosome complex subunit 5, ZINC ION | Authors: | Renatus, M, Wiesmann, C. | Deposit date: | 2016-05-02 | Release date: | 2016-11-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Targeted inhibition of the COP9 signalosome for treatment of cancer. Nat Commun, 7, 2016
|
|
6BTH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bth by Molmil](/molmil-images/mine/6bth) | Crystal structure of human cellular retinol binding protein 2 (CRBP2) in complex with 2-arachidonoylglycerol (2-AG) | Descriptor: | 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, DI(HYDROXYETHYL)ETHER, Retinol-binding protein 2 | Authors: | Silvaroli, J.A, Blaner, W.S, Lodowski, D.T, Golczak, M. | Deposit date: | 2017-12-06 | Release date: | 2018-12-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Retinol-binding protein 2 (RBP2) binds monoacylglycerols and modulates gut endocrine signaling and body weight. Sci Adv, 6, 2020
|
|
5K5E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5k5e by Molmil](/molmil-images/mine/5k5e) | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | De la Mora, E, Dighe, S.N, Deora, G.S, Ross, B.P, Nachon, F, Brazzolotto, X. | Deposit date: | 2016-05-23 | Release date: | 2016-07-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening. J.Med.Chem., 59, 2016
|
|
6NJ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nj5 by Molmil](/molmil-images/mine/6nj5) | |
6T7G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t7g by Molmil](/molmil-images/mine/6t7g) | Bacteroides salyersiae GH164 beta-mannosidase in complex with mannoimidazole | Descriptor: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Armstrong, Z, Davies, G. | Deposit date: | 2019-10-21 | Release date: | 2019-12-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure and function ofBs164 beta-mannosidase fromBacteroides salyersiaethe founding member of glycoside hydrolase family GH164. J.Biol.Chem., 295, 2020
|
|
6WEG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6weg by Molmil](/molmil-images/mine/6weg) | |
6WF2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wf2 by Molmil](/molmil-images/mine/6wf2) | Crystal structure of mouse SCD1 with a diiron center | Descriptor: | Acyl-CoA desaturase 1, FE (III) ION, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name) | Authors: | Shen, J, Zhou, M. | Deposit date: | 2020-04-03 | Release date: | 2020-06-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.51 Å) | Cite: | Structure and Mechanism of a Unique Diiron Center in Mammalian Stearoyl-CoA Desaturase. J.Mol.Biol., 432, 2020
|
|
6BVC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bvc by Molmil](/molmil-images/mine/6bvc) | Crystal structure of AAC(3)-Ia in complex with coenzyme A | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Aminoglycoside-(3)-N-acetyltransferase, CHLORIDE ION, ... | Authors: | Stogios, P.J, Evdokimova, E, Wawrzak, Z, Savchenko, A, Joachimiak, A, Satchell, K, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-12-12 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.808 Å) | Cite: | To be published To Be Published
|
|
6C9Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c9z by Molmil](/molmil-images/mine/6c9z) | THE CRYSTAL STRUCTURE OF THE alpha-Glucosidase (GH 31) W169Y mutant FROM RUMINOCOCCUS OBEUM ATCC 29174 in complex with voglibose | Descriptor: | (1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, Glycosyl hydrolase, family 31 | Authors: | Tan, K, Tesar, C, Jedrzejczak, R, Joachimiak, A, Midwest Center for Macromolecular Research (MCMR) | Deposit date: | 2018-01-29 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | THE CRYSTAL STRUCTURE OF THE alpha-Glucosidase (GH 31) W169Y mutant FROM RUMINOCOCCUS OBEUM ATCC 29174 in complex with voglibose To Be Published
|
|
5L7H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l7h by Molmil](/molmil-images/mine/5l7h) | MCR IN COMPLEX WITH ligand | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione, Mineralocorticoid receptor, ... | Authors: | Xue, Y, Aagaard, A, Backstrom, S, Edman, K. | Deposit date: | 2016-06-03 | Release date: | 2016-12-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity. ChemMedChem, 12, 2017
|
|
5L7V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l7v by Molmil](/molmil-images/mine/5l7v) | Crystal Structure of BvGH123 with bond transition state analog Galthiazoline. | Descriptor: | (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, glycoside hydrolase | Authors: | Roth, C, Petricevic, M, John, A, Goddard-Borger, E.D, Davies, G.J, Williams, S.J. | Deposit date: | 2016-06-03 | Release date: | 2017-03-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and mechanistic insights into a Bacteroides vulgatus retaining N-acetyl-beta-galactosaminidase that uses neighbouring group participation. Chem. Commun. (Camb.), 52, 2016
|
|
4NGN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ngn by Molmil](/molmil-images/mine/4ngn) | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Tykvart, J, Pachl, P. | Deposit date: | 2013-11-02 | Release date: | 2014-06-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery. Bioorg.Med.Chem., 22, 2014
|
|
6WLW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wlw by Molmil](/molmil-images/mine/6wlw) | The Vo region of human V-ATPase in state 1 (focused refinement) | Descriptor: | (2~{S})-2-$l^{4}-azanyl-3-[[(2~{R})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-oxidanylidene-$l^{6}-phosphanyl]oxy-propanoic acid, 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wang, L, Wu, H, Fu, T.-M. | Deposit date: | 2020-04-20 | Release date: | 2020-11-11 | Last modified: | 2020-11-25 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structures of a Complete Human V-ATPase Reveal Mechanisms of Its Assembly. Mol.Cell, 80, 2020
|
|
6BKY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bky by Molmil](/molmil-images/mine/6bky) | Novel Binding Modes of Inhibition of Wild-Type IDH1: Allosteric Inhibition with Cmpd2 | Descriptor: | (2S)-2-hydroxybutanedioic acid, 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018
|
|
6BNS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bns by Molmil](/molmil-images/mine/6bns) | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES | Descriptor: | 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera | Authors: | DHAR, T.G, GONG, H, WEINSTEIN, D.S, LU, Z, DUAN, J.J.W, STACHURA, S, HAQUE, L, KARMAKAR, A, HEMAGIRI, H, RAUT, D.K, GUPTA, A.K, KHAN, J.A, SACK, J.S, CAMAC, D.M, PUDZIANOWSKI, A.A, WU, D.R, YARDE, M, SHEN, D.R, BOROWSKI, V, XIE, J.H, SUN, H, ARIENZO, C.D, DABROS, M, GALELLA, M.A, WANG, F, WEIGELT, C.A, ZHAO, Q, FOSTER, W, SOMERVILLE, J.E, SALTER-CID, L.M, BARRISH, J.C, CARTER, P.H. | Deposit date: | 2017-11-17 | Release date: | 2017-12-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity. Bioorg. Med. Chem. Lett., 28, 2018
|
|