1UMJ
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![BU of 1umj by Molmil](/molmil-images/mine/1umj) | Crystal structure of Pyrococcus horikoshii CutA in the presence of 3M guanidine hydrochloride | Descriptor: | GUANIDINE, periplasmic divalent cation tolerance protein CutA | Authors: | Tanaka, Y, Tsumoto, K, Yasutake, Y, Sakai, N, Yao, M, Tanaka, I, Kumagai, I. | Deposit date: | 2003-10-02 | Release date: | 2004-10-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural evidence for guanidine-protein side chain interactions: crystal structure of CutA from Pyrococcus horikoshii in 3M guanidine hydrochloride Biochem.Biophys.Res.Commun., 323, 2004
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1NEW
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![BU of 1new by Molmil](/molmil-images/mine/1new) | Cytochrome C551.5, NMR | Descriptor: | CYTOCHROME C551.5, HEME C | Authors: | Assfalg, M, Banci, L, Bertini, I, Bruschi, M, Turano, P. | Deposit date: | 1998-02-10 | Release date: | 1998-04-29 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | 800 MHz 1H NMR solution structure refinement of oxidized cytochrome c7 from Desulfuromonas acetoxidans. Eur.J.Biochem., 256, 1998
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2PT6
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![BU of 2pt6 by Molmil](/molmil-images/mine/2pt6) | The structure of Plasmodium falciparum spermidine synthase in complex with decarboxylated S-adenosylmethionine | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, GLYCEROL, ... | Authors: | Dufe, V.T, Qiu, W, Muller, I.B, Hui, R, Walter, R.D, Al-Karadaghi, S, Structural Genomics Consortium (SGC) | Deposit date: | 2007-05-08 | Release date: | 2008-04-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of Plasmodium falciparum spermidine synthase in complex with the substrate decarboxylated S-adenosylmethionine and the potent inhibitors 4MCHA and AdoDATO. J.Mol.Biol., 373, 2007
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2H5U
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![BU of 2h5u by Molmil](/molmil-images/mine/2h5u) | Crystal structure of laccase from Cerrena maxima at 1.9A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Lyashenko, A.V, Gabdoulkhakov, A.G, Zaitsev, V.N, Lamzin, V.S, Lindley, P.F, Bento, I, Betzel, C, Zhukhlistova, N.E, Zhukova, Y.N, Mikhailov, A.M. | Deposit date: | 2006-05-27 | Release date: | 2007-05-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Purification, crystallization and preliminary X-ray study of the fungal laccase from Cerrena maxima Acta Crystallogr.,Sect.F, 62, 2006
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2PWP
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![BU of 2pwp by Molmil](/molmil-images/mine/2pwp) | Crystal structure of spermidine synthase from Plasmodium falciparum in complex with spermidine | Descriptor: | GLYCEROL, SPERMIDINE, SULFATE ION, ... | Authors: | Qiu, W, Dong, A, Ren, H, Wu, H, Zhao, Y, Schapira, M, Wasney, G, Vedadi, M, Lew, J, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Plotnikov, A.N, Bochkarev, A, Hui, R, Structural Genomics Consortium (SGC) | Deposit date: | 2007-05-11 | Release date: | 2007-05-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of spermidine synthase from Plasmodium falciparum in complex with spermidine. To be Published
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2PX4
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![BU of 2px4 by Molmil](/molmil-images/mine/2px4) | Crystal structure of the Murray Valley Encephalitis Virus NS5 2'-O Methyltransferase domain in complex with SAH (Monoclinic form 2) | Descriptor: | CHLORIDE ION, GLYCEROL, Genome polyprotein [Contains: Capsid protein C (Core protein); Envelope protein M (Matrix protein); Major envelope protein E; Non-structural protein 1 (NS1); Non-structural protein 2A (NS2A); Flavivirin protease NS2B regulatory subunit; Flavivirin protease NS3 catalytic subunit; Non-structural protein 4A (NS4A); Non-structural protein 4B (NS4B); RNA-directed RNA polymerase (EC 2.7.7.48) (NS5)], ... | Authors: | Assenberg, R, Ren, J, Verma, A, Walter, T.S, Alderton, D, Hurrelbrink, R.J, Fuller, S.D, Owens, R.J, Stuart, D.I, Grimes, J.M, Oxford Protein Production Facility (OPPF) | Deposit date: | 2007-05-14 | Release date: | 2007-05-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the Murray Valley encephalitis virus NS5 methyltransferase domain in complex with cap analogues. J.Gen.Virol., 88, 2007
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1UTN
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![BU of 1utn by Molmil](/molmil-images/mine/1utn) | Trypsin specificity as elucidated by LIE calculations, X-ray structures and association constant measurements | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BENZYLAMINE, CALCIUM ION, ... | Authors: | Leiros, H.-K.S, Brandsdal, B.O, Andersen, O.A, Os, V, Leiros, I, Helland, R, Otlewski, J, Willassen, N.P, Smalas, A.O. | Deposit date: | 2003-12-09 | Release date: | 2004-01-09 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Trypsin Specificity as Elucidated by Lie Calculations, X-Ray Structures, and Association Constant Measurements Protein Sci., 13, 2004
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2K3W
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![BU of 2k3w by Molmil](/molmil-images/mine/2k3w) | NMR structure of VPS4A-MIT-CHMP6 | Descriptor: | Charged multivesicular body protein 6, Vacuolar protein sorting-associating protein 4A | Authors: | Kieffer, C, Skalicky, J.J, Morita, E, De Domini, I, Ward, D.M, Kaplan, J, Sundquist, W.I. | Deposit date: | 2008-05-19 | Release date: | 2008-10-28 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Two distinct modes of ESCRT-III recognition are required for VPS4 functions in lysosomal protein targeting and HIV-1 budding Dev.Cell, 15, 2008
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2PHD
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![BU of 2phd by Molmil](/molmil-images/mine/2phd) | Crystal Structure Determination of a Salicylate 1,2-Dioxygenase from Pseudaminobacter salicylatoxidans | Descriptor: | ACETATE ION, CHLORIDE ION, FE (III) ION, ... | Authors: | Matera, I, Ferraroni, M, Briganti, F. | Deposit date: | 2007-04-11 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure Determination of a Salicylate 1,2-Dioxygenase from Pseudaminobacter salicylatoxidans To be Published
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2M30
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![BU of 2m30 by Molmil](/molmil-images/mine/2m30) | Solution NMR refinement of a metal ion bound protein using quantum mechanical/molecular mechanical and molecular dynamics methods | Descriptor: | Repressor protein, ZINC ION | Authors: | Chakravorty, D.K, Wang, B.I, Lee, C.I, Guerra, A.J, Giedroc, D.P, Merz Jr, K.M, Arunkumar, A.I, Pennella, M, Kong, X. | Deposit date: | 2013-01-04 | Release date: | 2013-05-08 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methods. J.Biomol.Nmr, 56, 2013
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1Q0F
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![BU of 1q0f by Molmil](/molmil-images/mine/1q0f) | Crystal structure of Ni-containing superoxide dismutase with Ni-ligation corresponding to the state after partial x-ray-induced reduction | Descriptor: | NICKEL (III) ION, SULFATE ION, Superoxide dismutase [Ni] | Authors: | Wuerges, J, Lee, J.-W, Yim, Y.-I, Yim, H.-S, Kang, S.-O, Djinovic Carugo, K. | Deposit date: | 2003-07-16 | Release date: | 2004-05-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of nickel-containing superoxide dismutase reveals another type of active site Proc.Natl.Acad.Sci.USA, 101, 2004
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2PT9
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![BU of 2pt9 by Molmil](/molmil-images/mine/2pt9) | The structure of Plasmodium falciparum spermidine synthase in complex with decarboxylated S-adenosylmethionine and the inhibitor cis-4-methylcyclohexylamine (4MCHA) | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, GLYCEROL, ... | Authors: | Dufe, V.T, Qiu, W, Muller, I.B, Hui, R, Walter, R.D, Al-Karadaghi, S, Structural Genomics Consortium (SGC) | Deposit date: | 2007-05-08 | Release date: | 2008-04-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of Plasmodium falciparum spermidine synthase in complex with the substrate decarboxylated S-adenosylmethionine and the potent inhibitors 4MCHA and AdoDATO. J.Mol.Biol., 373, 2007
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2PX5
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![BU of 2px5 by Molmil](/molmil-images/mine/2px5) | Crystal structure of the Murray Valley Encephalitis Virus NS5 2'-O Methyltransferase domain in complex with SAH (Orthorhombic crystal form) | Descriptor: | Genome polyprotein [Contains: Capsid protein C (Core protein); Envelope protein M (Matrix protein); Major envelope protein E; Non-structural protein 1 (NS1); Non-structural protein 2A (NS2A); Flavivirin protease NS2B regulatory subunit; Flavivirin protease NS3 catalytic subunit; Non-structural protein 4A (NS4A); Non-structural protein 4B (NS4B); RNA-directed RNA polymerase (EC 2.7.7.48) (NS5)], S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION | Authors: | Assenberg, R, Ren, J, Verma, A, Walter, T.S, Alderton, D, Hurrelbrink, R.J, Fuller, S.D, Owens, R.J, Stuart, D.I, Grimes, J.M, Oxford Protein Production Facility (OPPF) | Deposit date: | 2007-05-14 | Release date: | 2007-05-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the Murray Valley encephalitis virus NS5 methyltransferase domain in complex with cap analogues. J.Gen.Virol., 88, 2007
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2POY
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![BU of 2poy by Molmil](/molmil-images/mine/2poy) | Cryptosporidium parvum cyclophilin type peptidyl-prolyl cis-trans isomerase cgd2_4120 in complex with cyclosporin A | Descriptor: | CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE | Authors: | Wernimont, A.K, Lew, J, Hills, T, Kozieradzki, I, Lin, Y.H, Hassanali, A, Zhao, Y, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Sundstrom, M, Bochkarev, A, Hui, R, Artz, J.D, Xiao, T, Structural Genomics Consortium (SGC) | Deposit date: | 2007-04-27 | Release date: | 2007-05-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Cryptosporidium Parvum Cyclophilin Type Peptidyl-Prolyl Cis-Trans Isomerase Cgd2_4120 in Complex with Cyclosporin A. To be Published
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2Q5G
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![BU of 2q5g by Molmil](/molmil-images/mine/2q5g) | Ligand binding domain of PPAR delta receptor in complex with a partial agonist | Descriptor: | Peroxisome proliferator-activated receptor delta, [(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUOROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO-1H-INDEN- 4-YL)OXY]ACETIC ACID | Authors: | Pettersson, I, Sauerberg, P, Johansson, E, Hoffman, I, Tari, L.W, Hunter, M.J, Nix, J. | Deposit date: | 2007-06-01 | Release date: | 2008-06-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design of a partial PPARdelta agonist. Bioorg.Med.Chem.Lett., 17, 2007
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2PX8
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![BU of 2px8 by Molmil](/molmil-images/mine/2px8) | Crystal structure of the Murray Valley Encephalitis Virus NS5 2'-O Methyltransferase domain in complex with SAH and 7M-GTP | Descriptor: | 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, GLYCEROL, ... | Authors: | Assenberg, R, Ren, J, Verma, A, Walter, T.S, Alderton, D, Hurrelbrink, R.J, Fuller, S.D, Owens, R.J, Stuart, D.I, Grimes, J.M, Oxford Protein Production Facility (OPPF) | Deposit date: | 2007-05-14 | Release date: | 2007-05-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the Murray Valley encephalitis virus NS5 methyltransferase domain in complex with cap analogues. J.Gen.Virol., 88, 2007
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2Q0J
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![BU of 2q0j by Molmil](/molmil-images/mine/2q0j) | Structure of Pseudomonas Quinolone Signal Response Protein PqsE | Descriptor: | BENZOIC ACID, FE (III) ION, Quinolone signal response protein | Authors: | Yu, S, Jensen, V, Feldmann, I, Haussler, S, Blankenfeldt, W. | Deposit date: | 2007-05-22 | Release date: | 2008-06-03 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure elucidation and preliminary assessment of hydrolase activity of PqsE, the Pseudomonas quinolone signal (PQS) response protein. Biochemistry, 48, 2009
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7KME
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![BU of 7kme by Molmil](/molmil-images/mine/7kme) | |
5U1O
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![BU of 5u1o by Molmil](/molmil-images/mine/5u1o) | 2.3 Angstrom Resolution Crystal Structure of Glutathione Reductase from Vibrio parahaemolyticus in Complex with FAD. | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, Glutathione reductase, ... | Authors: | Minasov, G, Shuvalova, L, Cardona-Correa, A, Dubrovska, I, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2016-11-28 | Release date: | 2016-12-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | 2.3 Angstrom Resolution Crystal Structure of Glutathione Reductase from Vibrio parahaemolyticus in Complex with FAD. To Be Published
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6MJU
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![BU of 6mju by Molmil](/molmil-images/mine/6mju) | human cGAS catalytic domain bound with the inhibitor G108 | Descriptor: | 1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | Deposit date: | 2018-09-22 | Release date: | 2019-05-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression. Nat Commun, 10, 2019
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4XCN
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![BU of 4xcn by Molmil](/molmil-images/mine/4xcn) | Crystal structure of human 4E10 Fab in complex with phosphatidic acid (06:0 PA); 2.9 A resolution | Descriptor: | (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate, 4E10 Fab heavy chain, 4E10 Fab light chain, ... | Authors: | Irimia, A, Stanfield, R.L, Wilson, I.A. | Deposit date: | 2014-12-18 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystallographic Identification of Lipid as an Integral Component of the Epitope of HIV Broadly Neutralizing Antibody 4E10. Immunity, 44, 2016
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7EV0
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![BU of 7ev0 by Molmil](/molmil-images/mine/7ev0) | Crystal structure of pepsin cleaved C-terminal half of lactoferrin at 2.7A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, ... | Authors: | Singh, J, Ahmad, M.I, Maurya, A, Sharma, P, Sharma, S, Singh, T.P. | Deposit date: | 2021-05-19 | Release date: | 2021-06-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of pepsin cleaved C-terminal half of lactoferrin at 2.7A resolution To Be Published
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6MOT
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![BU of 6mot by Molmil](/molmil-images/mine/6mot) | |
7KVK
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![BU of 7kvk by Molmil](/molmil-images/mine/7kvk) | Human CYP3A4 bound to an inhibitor | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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6MJX
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![BU of 6mjx by Molmil](/molmil-images/mine/6mjx) | human cGAS catalytic domain bound with cGAMP | Descriptor: | Cyclic GMP-AMP synthase, ZINC ION, cGAMP | Authors: | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | Deposit date: | 2018-09-23 | Release date: | 2019-05-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression. Nat Commun, 10, 2019
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