2LO5
 
 | | Structural Basis for Bifunctional Zn(II) Macrocyclic Complex Recognition of Thymine Bulges in DNA, Structure of a Thymine bulge | | Descriptor: | DNA (5'-D(*GP*GP*CP*CP*GP*CP*AP*GP*TP*GP*CP*C)-3') | | Authors: | Morrow, J.R, Fountain, M.A, del Mundo, I.A, Siter, K.E. | | Deposit date: | 2012-01-17 | | Release date: | 2012-03-14 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural Basis for Bifunctional Zinc(II) Macrocyclic Complex Recognition of Thymine Bulges in DNA.
Inorg.Chem., 51, 2012
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1QQ5
 | | STRUCTURE OF L-2-HALOACID DEHALOGENASE FROM XANTHOBACTER AUTOTROPHICUS | | Descriptor: | FORMIC ACID, PROTEIN (L-2-HALOACID DEHALOGENASE) | | Authors: | Ridder, I.S, Rozeboom, H.J, Kalk, K.H, Dijkstra, B.W. | | Deposit date: | 1999-06-10 | | Release date: | 1999-10-25 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Crystal structures of intermediates in the dehalogenation of haloalkanoates by L-2-haloacid dehalogenase.
J.Biol.Chem., 274, 1999
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6UNK
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-10-12 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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6UB9
 | | Crystal structure of tryptophan synthase from M. tuberculosis - AMINOACRYLATE- AND BRD6309-BOUND FORM | | Descriptor: | (2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile, 1,2-ETHANEDIOL, 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, ... | | Authors: | Chang, C, Michalska, K, Maltseva, N.I, Jedrzejczak, R, McCarren, P, Nag, P.P, Joachimiak, A, Satchell, K, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-09-11 | | Release date: | 2019-09-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.783 Å) | | Cite: | Crystal structure of tryptophan synthase from M. tuberculosis - AMINOACRYLATE- AND BRD6309-BOUND FORM
To be Published
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6S43
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azocan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-06-26 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
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6S54
 | | Transaminase from Pseudomonas fluorescens | | Descriptor: | Aspartate aminotransferase family protein, GLYCEROL, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Smith, P, Roura Padrosa, D, Lopez-Gallego, F, Paradisi, F, Dreveny, I. | | Deposit date: | 2019-06-30 | | Release date: | 2019-11-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Enhancing PLP-Binding Capacity of Class-III omega-Transaminase by Single Residue Substitution.
Front Bioeng Biotechnol, 7, 2019
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7RAS
 | | Structure of TRPV3 in complex with osthole | | Descriptor: | 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one, Transient receptor potential cation channel subfamily V member 3 | | Authors: | Neuberger, A, Nadezhdin, K.D, Sobolevsky, A.I. | | Deposit date: | 2021-07-02 | | Release date: | 2021-09-08 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.64 Å) | | Cite: | Structural mechanism of TRPV3 channel inhibition by the plant-derived coumarin osthole.
Embo Rep., 22, 2021
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7RAU
 | | Structure of TRPV3 in complex with osthole | | Descriptor: | 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one, Transient receptor potential cation channel subfamily V member 3 | | Authors: | Neuberger, A, Nadezhdin, K.D, Sobolevsky, A.I. | | Deposit date: | 2021-07-02 | | Release date: | 2021-09-08 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.99 Å) | | Cite: | Structural mechanism of TRPV3 channel inhibition by the plant-derived coumarin osthole.
Embo Rep., 22, 2021
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6RF9
 | | Crystal structure of the Y154F mutant of the light-driven sodium pump KR2 in the monomeric form, pH 8.0 | | Descriptor: | EICOSANE, GLYCEROL, RETINAL, ... | | Authors: | Kovalev, K, Polovinkin, V, Gushchin, I, Borshchevskiy, V, Gordeliy, V. | | Deposit date: | 2019-04-12 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and mechanisms of sodium-pumping KR2 rhodopsin.
Sci Adv, 5, 2019
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6S7W
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(quinolin-4-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-07 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
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6RFC
 | | Crystal structure of the potassium-pumping G263F mutant of the light-driven sodium pump KR2 in the monomeric form, pH 4.3 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, GLYCEROL, ... | | Authors: | Kovalev, K, Polovinkin, V, Gushchin, I, Borshchevskiy, V, Gordeliy, V. | | Deposit date: | 2019-04-12 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and mechanisms of sodium-pumping KR2 rhodopsin.
Sci Adv, 5, 2019
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7REI
 | | The crystal structure of nickel bound human ADO C18S C239S variant | | Descriptor: | 2-aminoethanethiol dioxygenase, GLYCEROL, NICKEL (II) ION | | Authors: | Wang, Y, Shin, I, Li, J, Liu, A. | | Deposit date: | 2021-07-12 | | Release date: | 2021-09-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal structure of human cysteamine dioxygenase provides a structural rationale for its function as an oxygen sensor.
J.Biol.Chem., 297, 2021
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1DBM
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5CN7
 | | Ultrafast dynamics in myoglobin: 0.2 ps time delay | | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation.
Science, 350, 2015
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5CNE
 | | Ultrafast dynamics in myoglobin: 10 ps time delay | | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Barends, T.R.M, Foucar, L, Ardevol, A, Nass, K.J, Aquila, A, Botha, S, Doak, R.B, Falahati, K, Hartmann, E, Hilpert, M, Heinz, M, Hoffmann, M.C, Koefinger, J, Koglin, J, Kovacsova, G, Liang, M, Milathianaki, D, Lemke, H.T, Reinstein, J, Roome, C.M, Shoeman, R.L, Williams, G.J, Burghardt, I, Hummer, G, Boutet, S, Schlichting, I. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation.
Science, 350, 2015
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8UC6
 | | Calpain-7:IST1 Complex | | Descriptor: | Calpain-7, IST1 homolog | | Authors: | Paine, E, Whitby, F.G, Hill, C.P, Sunquist, W.I. | | Deposit date: | 2023-09-25 | | Release date: | 2023-10-25 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | The Calpain-7 protease functions together with the ESCRT-III protein IST1 within the midbody to regulate the timing and completion of abscission.
Elife, 12, 2023
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7RB1
 | | Isocitrate Lyase-1 from Mycobacterium tuberculosis covalently modified by 5-descarboxy-5-nitro-D-isocitric acid | | Descriptor: | (3E)-3-(hydroxyimino)propanoic acid, GLYCEROL, GLYOXYLIC ACID, ... | | Authors: | Krieger, I.V, Mellott, D, Meek, T, Sacchettini, J.C. | | Deposit date: | 2021-07-05 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mechanism-Based Inactivation of Mycobacterium tuberculosis Isocitrate Lyase 1 by (2 R ,3 S )-2-Hydroxy-3-(nitromethyl)succinic acid.
J.Am.Chem.Soc., 143, 2021
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1QF7
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6U7O
 | | HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | | Deposit date: | 2019-09-03 | | Release date: | 2019-10-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies.
Chemmedchem, 14, 2019
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6UNH
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-10-11 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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5C1M
 | | Crystal structure of active mu-opioid receptor bound to the agonist BU72 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol, CHOLESTEROL, ... | | Authors: | Huang, W.J, Manglik, A, Venkatakrishnan, A.J, Laeremans, T, Feinberg, E.N, Sanborn, A.L, Kato, H.E, Livingston, K.E, Thorsen, T.S, Kling, R, Granier, S, Gmeiner, P, Husbands, S.M, Traynor, J.R, Weis, W.I, Steyaert, J, Dror, R.O, Kobilka, B.K. | | Deposit date: | 2015-06-15 | | Release date: | 2015-08-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structural insights into mu-opioid receptor activation.
Nature, 524, 2015
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6RT8
 | | Structure of catharanthine synthase - an alpha-beta hydrolase from Catharanthus roseus with a cleaviminium intermediate bound | | Descriptor: | 18-carboxymethoxy-cleaviminium, Catharanthine synthase, HEXAETHYLENE GLYCOL | | Authors: | Caputi, L, Franke, J, Bussey, K, Farrow, S.C, Curcino Vieira, I.J, Stevenson, C.E.M, Lawson, D.M, O'Connor, S.E. | | Deposit date: | 2019-05-22 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structural basis of cycloaddition in biosynthesis of iboga and aspidosperma alkaloids.
Nat.Chem.Biol., 16, 2020
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1RK9
 | | Solution Structure of Human alpha-Parvalbumin (Minimized Average Structure) | | Descriptor: | CALCIUM ION, Parvalbumin alpha | | Authors: | Baig, I, Bertini, I, Del Bianco, C, Gupta, Y.K, Lee, Y.-M, Luchinat, C, Quattrone, A, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2003-11-21 | | Release date: | 2004-06-08 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Paramagnetism-based refinement strategy for the solution structure of human alpha-parvalbumin
Biochemistry, 43, 2004
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6RS4
 | | Structure of tabersonine synthase - an alpha-beta hydrolase from Catharanthus roseus | | Descriptor: | 1,2-ETHANEDIOL, Tabersonine synthase | | Authors: | Caputi, L, Franke, J, Bussey, K, Farrow, S.C, Curcino Vieira, I.J, Stevenson, C.E.M, Lawson, D.M, O'Connor, S.E. | | Deposit date: | 2019-05-21 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural basis of cycloaddition in biosynthesis of iboga and aspidosperma alkaloids.
Nat.Chem.Biol., 16, 2020
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2AHJ
 | | NITRILE HYDRATASE COMPLEXED WITH NITRIC OXIDE | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, FE (III) ION, NITRIC OXIDE, ... | | Authors: | Nagashima, S, Nakasako, M, Dohmae, N, Tsujimura, M, Takio, K, Odaka, M, Yohda, M, Kamiya, N, Endo, I. | | Deposit date: | 1997-12-24 | | Release date: | 1999-01-27 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Novel non-heme iron center of nitrile hydratase with a claw setting of oxygen atoms.
Nat.Struct.Biol., 5, 1998
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