8BVO
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![BU of 8bvo by Molmil](/molmil-images/mine/8bvo) | |
8BW6
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![BU of 8bw6 by Molmil](/molmil-images/mine/8bw6) | Titin FnIII-domain I110 (I/A6) from the MIR region | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Mayans, O, Fleming, J.R. | Deposit date: | 2022-12-06 | Release date: | 2023-02-15 | Last modified: | 2023-03-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Immunological and Structural Characterization of Titin Main Immunogenic Region; I110 Domain Is the Target of Titin Antibodies in Myasthenia Gravis. Biomedicines, 11, 2023
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1DDN
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![BU of 1ddn by Molmil](/molmil-images/mine/1ddn) | DIPHTHERIA TOX REPRESSOR (C102D MUTANT)/TOX DNA OPERATOR COMPLEX | Descriptor: | 33 BASE DNA CONTAINING TOXIN OPERATOR, DIPHTHERIA TOX REPRESSOR, NICKEL (II) ION | Authors: | White, A, Ding, X, Vanderspek, J.C, Murphy, J.R, Ringe, D. | Deposit date: | 1998-06-23 | Release date: | 1998-10-14 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure of the metal-ion-activated diphtheria toxin repressor/tox operator complex. Nature, 394, 1998
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4Y71
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![BU of 4y71 by Molmil](/molmil-images/mine/4y71) | Factor Xa complex with GTC000398 | Descriptor: | 6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulf onamide, CALCIUM ION, Coagulation factor X | Authors: | Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S. | Deposit date: | 2015-02-13 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Factor Xa complex with GTC000398 To be Published
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4Y7A
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![BU of 4y7a by Molmil](/molmil-images/mine/4y7a) | Factor Xa complex with GTC000422 | Descriptor: | CALCIUM ION, Coagulation factor X, MAGNESIUM ION, ... | Authors: | Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S. | Deposit date: | 2015-02-13 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Factor Xa complex with GTC000422 to be published
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1AJU
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![BU of 1aju by Molmil](/molmil-images/mine/1aju) | |
1C3T
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2NSQ
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![BU of 2nsq by Molmil](/molmil-images/mine/2nsq) | Crystal structure of the C2 domain of the human E3 ubiquitin-protein ligase NEDD4-like protein | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase NEDD4-like protein, GLYCEROL | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Butler-Cole, C, Finerty Jr, P.J, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2006-11-06 | Release date: | 2006-12-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The C2 domain of the human E3 ubiquitin-protein ligase NEDD4-like protein To be Published
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1C57
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![BU of 1c57 by Molmil](/molmil-images/mine/1c57) | DIRECT DETERMINATION OF THE POSITIONS OF DEUTERIUM ATOMS OF BOUND WATER IN CONCANAVALIN A BY NEUTRON LAUE CRYSTALLOGRAPHY | Descriptor: | CALCIUM ION, Concanavalin-Br, MANGANESE (II) ION | Authors: | Habash, J, Raftery, J, Nuttall, R, Price, H.J, Lehmann, M.S, Wilkinson, C, Kalb, A.J, Helliwell, J.R. | Deposit date: | 1999-10-26 | Release date: | 2000-05-08 | Last modified: | 2023-12-27 | Method: | NEUTRON DIFFRACTION (2.4 Å) | Cite: | Direct determination of the positions of the deuterium atoms of the bound water in -concanavalin A by neutron Laue crystallography. Acta Crystallogr.,Sect.D, 56, 2000
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1BOZ
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![BU of 1boz by Molmil](/molmil-images/mine/1boz) | STRUCTURE-BASED DESIGN AND SYNTHESIS OF LIPOPHILIC 2,4-DIAMINO-6-SUBSTITUTED QUINAZOLINES AND THEIR EVALUATION AS INHIBITORS OF DIHYDROFOLATE REDUCTASE AND POTENTIAL ANTITUMOR AGENTS | Descriptor: | N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PROTEIN (DIHYDROFOLATE REDUCTASE) | Authors: | Gangjee, A, Vidwans, A.P, Vasudevan, A, Queener, S.F, Kisliuk, R.L, Cody, V, Li, R, Galitsky, N, Luft, J.R, Pangborn, W. | Deposit date: | 1998-08-06 | Release date: | 1998-08-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-based design and synthesis of lipophilic 2,4-diamino-6-substituted quinazolines and their evaluation as inhibitors of dihydrofolate reductases and potential antitumor agents. J.Med.Chem., 41, 1998
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1AKX
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4Y7B
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![BU of 4y7b by Molmil](/molmil-images/mine/4y7b) | Factor Xa complex with GTC000441 | Descriptor: | 6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopy rrolidin-3-yl}naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X | Authors: | Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S. | Deposit date: | 2015-02-13 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Factor Xa complex with GTC000441 to be published
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1OHJ
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![BU of 1ohj by Molmil](/molmil-images/mine/1ohj) | HUMAN DIHYDROFOLATE REDUCTASE, MONOCLINIC (P21) CRYSTAL FORM | Descriptor: | DIHYDROFOLATE REDUCTASE, N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cody, V, Galitsky, N, Luft, J.R, Pangborn, W. | Deposit date: | 1997-09-17 | Release date: | 1998-04-29 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Comparison of two independent crystal structures of human dihydrofolate reductase ternary complexes reduced with nicotinamide adenine dinucleotide phosphate and the very tight-binding inhibitor PT523. Biochemistry, 36, 1997
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1OHK
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![BU of 1ohk by Molmil](/molmil-images/mine/1ohk) | HUMAN DIHYDROFOLATE REDUCTASE, ORTHORHOMBIC (P21 21 21) CRYSTAL FORM | Descriptor: | DIHYDROFOLATE REDUCTASE, N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cody, V, Galitsky, N, Luft, J.R, Pangborn, W. | Deposit date: | 1997-09-17 | Release date: | 1998-05-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Comparison of two independent crystal structures of human dihydrofolate reductase ternary complexes reduced with nicotinamide adenine dinucleotide phosphate and the very tight-binding inhibitor PT523. Biochemistry, 36, 1997
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6DQB
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![BU of 6dqb by Molmil](/molmil-images/mine/6dqb) | LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 i.e. 2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | Descriptor: | 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.791 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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6DQ8
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![BU of 6dq8 by Molmil](/molmil-images/mine/6dq8) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N49 i.e. 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | Descriptor: | 1,2-ETHANEDIOL, 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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2NQ3
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![BU of 2nq3 by Molmil](/molmil-images/mine/2nq3) | Crystal structure of the C2 Domain of Human Itchy Homolog E3 Ubiquitin Protein Ligase | Descriptor: | CHLORIDE ION, Itchy homolog E3 ubiquitin protein ligase | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Butler-Cole, C, Finerty Jr, P.J, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2006-10-30 | Release date: | 2006-11-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The C2 Domain of Human Itchy Homolog E3 Ubiquitin Protein Ligase To be Published
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1EHI
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![BU of 1ehi by Molmil](/molmil-images/mine/1ehi) | D-ALANINE:D-LACTATE LIGASE (LMDDL2) OF VANCOMYCIN-RESISTANT LEUCONOSTOC MESENTEROIDES | Descriptor: | 1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC ACID, ADENOSINE-5'-DIPHOSPHATE, D-ALANINE:D-LACTATE LIGASE, ... | Authors: | Kuzin, A.P, Sun, T, Jorczak-Baillass, J, Healy, V.L, Walsh, C.T, Knox, J.R. | Deposit date: | 2000-02-21 | Release date: | 2000-05-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Enzymes of vancomycin resistance: the structure of D-alanine-D-lactate ligase of naturally resistant Leuconostoc mesenteroides. Structure Fold.Des., 8, 2000
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1EYU
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1IOV
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![BU of 1iov by Molmil](/molmil-images/mine/1iov) | COMPLEX OF D-ALA:D-ALA LIGASE WITH ADP AND A PHOSPHORYL PHOSPHONATE | Descriptor: | 2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC ACID, ADENOSINE-5'-DIPHOSPHATE, D-ALA:D-ALA LIGASE, ... | Authors: | Knox, J.R, Moews, P.C, Fan, C. | Deposit date: | 1996-09-20 | Release date: | 1997-02-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | D-alanine:D-alanine ligase: phosphonate and phosphinate intermediates with wild type and the Y216F mutant. Biochemistry, 36, 1997
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1EXN
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![BU of 1exn by Molmil](/molmil-images/mine/1exn) | T5 5'-EXONUCLEASE | Descriptor: | 5'-EXONUCLEASE | Authors: | Ceska, T.A, Sayers, J.R, Stier, G, Suck, D. | Deposit date: | 1997-01-17 | Release date: | 1997-07-07 | Last modified: | 2018-04-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A helical arch allowing single-stranded DNA to thread through T5 5'-exonuclease. Nature, 382, 1996
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1IOW
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![BU of 1iow by Molmil](/molmil-images/mine/1iow) | COMPLEX OF Y216F D-ALA:D-ALA LIGASE WITH ADP AND A PHOSPHORYL PHOSPHINATE | Descriptor: | 1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC ACID, ADENOSINE-5'-DIPHOSPHATE, D-ALA:D-ALA LIGASE, ... | Authors: | Knox, J.R, Moews, P.C, Fan, C. | Deposit date: | 1996-09-20 | Release date: | 1997-02-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | D-alanine:D-alanine ligase: phosphonate and phosphinate intermediates with wild type and the Y216F mutant. Biochemistry, 36, 1997
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1F0O
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2ROY
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![BU of 2roy by Molmil](/molmil-images/mine/2roy) | TRANSTHYRETIN (ALSO CALLED PREALBUMIN) COMPLEX WITH 3',5'-DINITRO-N-ACETYL-L-THYRONINE | Descriptor: | 3',5'-DINITRO-N-ACETYL-L-THYRONINE, TRANSTHYRETIN | Authors: | Wojtczak, A, Cody, V, Luft, J.R, Pangborn, W. | Deposit date: | 1996-10-23 | Release date: | 1997-04-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structures of human transthyretin complexed with thyroxine at 2.0 A resolution and 3',5'-dinitro-N-acetyl-L-thyronine at 2.2 A resolution. Acta Crystallogr.,Sect.D, 52, 1996
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2BDM
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![BU of 2bdm by Molmil](/molmil-images/mine/2bdm) | Structure of Cytochrome P450 2B4 with Bound Bifonazole | Descriptor: | 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, ... | Authors: | Zhao, Y, White, M.A, Muralidhara, B.K, Sun, L, Halpert, J.R, Stout, C.D. | Deposit date: | 2005-10-20 | Release date: | 2005-12-27 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of microsomal cytochrome P450 2B4 complexed with the antifungal drug bifonazole: insight into P450 conformational plasticity and membrane interaction. J.Biol.Chem., 281, 2006
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