2Y99
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![BU of 2y99 by Molmil](/molmil-images/mine/2y99) | Crystal Structure of cis-Biphenyl-2,3-dihydrodiol-2,3-dehydrogenase (BphB)from Pandoraea pnomenusa strain B-356 complex with co-enzyme NAD | Descriptor: | CIS-2,3-DIHYDROBIPHENYL-2,3-DIOL DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Dhindwal, S, Patil, D.N, Kumar, P. | Deposit date: | 2011-02-12 | Release date: | 2011-08-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Biochemical Studies and Ligand-Bound Structures of Biphenyl Dehydrogenase from Pandoraea Pnomenusa Strain B-356 Reveal a Basis for Broad Specificity of the Enzyme. J.Biol.Chem., 286, 2011
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3OX0
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1WWW
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8GAG
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![BU of 8gag by Molmil](/molmil-images/mine/8gag) | Cannabinoid receptor 1-Gi complex with novel ligand | Descriptor: | Cannabinoid receptor 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Tummino, T.A, Iliopoulos-Tsoutsouvas, C, Braz, J.M, O'Brien, E.S, Krishna Kumar, K, Makriyannis, M, Basbaum, A.I, Shoichet, B.K. | Deposit date: | 2023-02-22 | Release date: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Cannabinoid receptor 1-Gi complex with novel ligand To Be Published
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4TXE
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![BU of 4txe by Molmil](/molmil-images/mine/4txe) | ScCTS1 in complex with compound 5 | Descriptor: | (2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol, Endochitinase | Authors: | Schuettelkopf, A.W, van Aalten, D.M.F. | Deposit date: | 2014-07-03 | Release date: | 2014-08-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Screening-based discovery of Aspergillus fumigatus plant-type chitinase inhibitors FEBS Lett, 588, 2014
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1IEZ
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![BU of 1iez by Molmil](/molmil-images/mine/1iez) | Solution Structure of 3,4-Dihydroxy-2-Butanone 4-Phosphate Synthase of Riboflavin Biosynthesis | Descriptor: | 3,4-Dihydroxy-2-Butanone 4-Phosphate Synthase | Authors: | Kelly, M.J.S, Ball, L.J, Kuhne, R, Bacher, A, Oschkinat, H. | Deposit date: | 2001-04-11 | Release date: | 2001-11-07 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | The NMR structure of the 47-kDa dimeric enzyme 3,4-dihydroxy-2-butanone-4-phosphate synthase and ligand binding studies reveal the location of the active site. Proc.Natl.Acad.Sci.USA, 98, 2001
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8EG3
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7AMD
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![BU of 7amd by Molmil](/molmil-images/mine/7amd) | In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants for inhibitor design | Descriptor: | Choline O-acetyltransferase, SODIUM ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate | Authors: | Allgardsson, A, Ekstrom, F.J, Wiktelius, D, Bergstrom, T, Hoster, N, Akfur, C, Forsgren, N, Lejon, C, Hedenstrom, M, Linusson, A. | Deposit date: | 2020-10-08 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | In Situ Assembly of Choline Acetyltransferase Ligands by a Hydrothiolation Reaction Reveals Key Determinants for Inhibitor Design. Angew.Chem.Int.Ed.Engl., 60, 2021
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7K3O
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2GSX
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![BU of 2gsx by Molmil](/molmil-images/mine/2gsx) | Complement Receptor Type 2 | Descriptor: | Complement receptor type 2 | Authors: | Gilbert, H.E, Asokan, R, Holers, V.M, Perkins, S.J. | Deposit date: | 2006-04-27 | Release date: | 2006-09-26 | Last modified: | 2024-02-14 | Method: | SOLUTION SCATTERING | Cite: | The 15 SCR Flexible Extracellular Domains of Human Complement Receptor Type 2 can Mediate Multiple Ligand and Antigen Interactions. J.Mol.Biol., 362, 2006
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7AWF
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![BU of 7awf by Molmil](/molmil-images/mine/7awf) | The Fk1 domain of FKBP51 in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone | Descriptor: | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Voll, M.A, Meyners, C, Heymann, T, Merz, S, Purder, P, Bracher, A, Hausch, F. | Deposit date: | 2020-11-07 | Release date: | 2021-04-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Macrocyclic FKBP51 Ligands Define a Transient Binding Mode with Enhanced Selectivity. Angew.Chem.Int.Ed.Engl., 60, 2021
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7AOU
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![BU of 7aou by Molmil](/molmil-images/mine/7aou) | The Fk1 domain of FKBP51 in complex with (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone | Descriptor: | (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Voll, M.A, Meyners, C, Heymann, T, Merz, S, Purder, P, Bracher, A, Hausch, F. | Deposit date: | 2020-10-15 | Release date: | 2021-04-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Macrocyclic FKBP51 Ligands Define a Transient Binding Mode with Enhanced Selectivity. Angew.Chem.Int.Ed.Engl., 60, 2021
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2RNF
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![BU of 2rnf by Molmil](/molmil-images/mine/2rnf) | X-RAY CRYSTAL STRUCTURE OF HUMAN RIBONUCLEASE 4 IN COMPLEX WITH D(UP) | Descriptor: | 2'-DEOXYURIDINE 3'-MONOPHOSPHATE, RIBONUCLEASE 4 | Authors: | Terzyan, S.S, Peracaula, R, De Llorens, R, Tsushima, Y, Yamada, H, Seno, M, Gomis-Ruth, F.X, Coll, M. | Deposit date: | 1998-11-03 | Release date: | 1999-11-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The three-dimensional structure of human RNase 4, unliganded and complexed with d(Up), reveals the basis for its uridine selectivity. J.Mol.Biol., 285, 1999
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6FBX
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1XF7
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![BU of 1xf7 by Molmil](/molmil-images/mine/1xf7) | High Resolution NMR Structure of the Wilms' Tumor Suppressor Protein (WT1) Finger 3 | Descriptor: | Wilms' Tumor Protein, ZINC ION | Authors: | Lachenmann, M.J, Ladbury, J.E, Dong, J, Huang, K, Carey, P, Weiss, M.A. | Deposit date: | 2004-09-14 | Release date: | 2004-12-14 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Why zinc fingers prefer zinc: ligand-field symmetry and the hidden thermodynamics of metal ion selectivity Biochemistry, 43, 2004
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7YUI
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4V4E
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![BU of 4v4e by Molmil](/molmil-images/mine/4v4e) | Crystal Structure of Pyrogallol-Phloroglucinol Transhydroxylase from Pelobacter acidigallici complexed with inhibitor 1,2,4,5-tetrahydroxy-benzene | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, BENZENE-1,2,4,5-TETROL, CALCIUM ION, ... | Authors: | Messerschmidt, A, Niessen, H, Abt, D, Einsle, O, Schink, B, Kroneck, P.M.H. | Deposit date: | 2004-06-02 | Release date: | 2014-07-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of pyrogallol-phloroglucinol transhydroxylase, an Mo enzyme capable of intermolecular hydroxyl transfer between phenols PROC.NATL.ACAD.SCI.USA, 101, 2004
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4V4C
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![BU of 4v4c by Molmil](/molmil-images/mine/4v4c) | Crystal Structure of Pyrogallol-Phloroglucinol Transhydroxylase from Pelobacter acidigallici | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, ACETATE ION, CALCIUM ION, ... | Authors: | Messerschmidt, A, Niessen, H, Abt, D, Einsle, O, Schink, B, Kroneck, P.M.H. | Deposit date: | 2004-06-02 | Release date: | 2014-07-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal structure of pyrogallol-phloroglucinol transhydroxylase, an Mo enzyme capable of intermolecular hydroxyl transfer between phenols PROC.NATL.ACAD.SCI.USA, 101, 2004
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4APA
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2FJS
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3PVA
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![BU of 3pva by Molmil](/molmil-images/mine/3pva) | PENICILLIN V ACYLASE FROM B. SPHAERICUS | Descriptor: | PROTEIN (PENICILLIN V ACYLASE) | Authors: | Suresh, C.G, Pundle, A.V, Rao, K.N, Sivaraman, H, Brannigan, J.A, Mcvey, C.E, Verma, C.S, Dauter, Z, Dodson, E.J, Dodson, G.G. | Deposit date: | 1998-11-13 | Release date: | 1999-11-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Penicillin V acylase crystal structure reveals new Ntn-hydrolase family members. Nat.Struct.Biol., 6, 1999
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6N13
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![BU of 6n13 by Molmil](/molmil-images/mine/6n13) | UbcH7-Ub Complex with R0RBR Parkin and phosphoubiquitin | Descriptor: | E3 ubiquitin-protein ligase parkin, Ubiquitin-conjugating enzyme E2 L3, ZINC ION, ... | Authors: | Condos, T.E.C, Dunkerley, K.M, Freeman, E.A, Barber, K.R, Aguirre, J.D, Chaugule, V.K, Xiao, Y, Konermann, L, Walden, H, Shaw, G.S. | Deposit date: | 2018-11-08 | Release date: | 2018-11-28 | Last modified: | 2020-01-08 | Method: | SOLUTION NMR | Cite: | Synergistic recruitment of UbcH7~Ub and phosphorylated Ubl domain triggers parkin activation. EMBO J., 37, 2018
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4ADL
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![BU of 4adl by Molmil](/molmil-images/mine/4adl) | Crystal structures of Rv1098c in complex with malate | Descriptor: | (2S)-2-hydroxybutanedioic acid, FUMARATE HYDRATASE CLASS II | Authors: | Mechaly, A.E, Haouz, A, Miras, I, Weber, P, Shepard, W, Cole, S, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2011-12-26 | Release date: | 2012-04-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Conformational Changes Upon Ligand Binding in the Essential Class II Fumarase Rv1098C from Mycobacterium Tuberculosis. FEBS Lett., 586, 2012
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2VA7
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![BU of 2va7 by Molmil](/molmil-images/mine/2va7) | X-ray crystal structure of beta secretase complexed with compound 27 | Descriptor: | (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | Deposit date: | 2007-08-30 | Release date: | 2007-11-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
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8FG7
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