4IVP
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![BU of 4ivp by Molmil](/molmil-images/mine/4ivp) | Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with IN51/20 | Descriptor: | 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione, SULFATE ION, Thymidine kinase | Authors: | Pernot, L, Novakovic, I, Westermaier, Y, Perozzo, R, Raic-Malic, S, Scapozza, L. | Deposit date: | 2013-01-23 | Release date: | 2013-02-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer To be Published
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6DA6
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![BU of 6da6 by Molmil](/molmil-images/mine/6da6) | Crystal structure of the TtnD decarboxylase from the tautomycetin biosynthesis pathway of Streptomyces griseochromogenes, apo form at 2.6 A resolution (P212121) | Descriptor: | GLYCEROL, MAGNESIUM ION, UNKNOWN LIGAND, ... | Authors: | Han, L, Rudolf, J.D, Chang, C.-Y, Miller, M.D, Soman, J, Phillips Jr, G.N, Shen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2018-05-01 | Release date: | 2018-10-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Biochemical and Structural Characterization of TtnD, a Prenylated FMN-Dependent Decarboxylase from the Tautomycetin Biosynthetic Pathway. ACS Chem. Biol., 13, 2018
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2GO4
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![BU of 2go4 by Molmil](/molmil-images/mine/2go4) | Crystal structure of Aquifex aeolicus LpxC complexed with TU-514 | Descriptor: | 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL, CHLORIDE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | Authors: | Gennadios, H.A, Whittington, D.A, Li, X, Fierke, C.A, Christianson, D.W. | Deposit date: | 2006-04-12 | Release date: | 2006-07-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mechanistic Inferences from the Binding of Ligands to LpxC, a Metal-Dependent Deacetylase Biochemistry, 45, 2006
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5L3H
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4JBX
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![BU of 4jbx by Molmil](/molmil-images/mine/4jbx) | Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with SK-78 | Descriptor: | 1,2-ETHANEDIOL, 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione, SULFATE ION, ... | Authors: | Pernot, L, Novakovic, I, Westermaier, Y, Perozzo, R, Raic-Malic, S, Scapozza, L. | Deposit date: | 2013-02-20 | Release date: | 2013-03-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer To be Published
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6DA7
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![BU of 6da7 by Molmil](/molmil-images/mine/6da7) | Crystal structure of the TtnD decarboxylase from the tautomycetin biosynthesis pathway of Streptomyces griseochromogenes with apo form at 1.83 A resolution (I222) | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, SODIUM ION, ... | Authors: | Han, L, Rudolf, J.D, Chang, C.-Y, Miller, M.D, Soman, J, Phillips Jr, G.N, Shen, B, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2018-05-01 | Release date: | 2018-10-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Biochemical and Structural Characterization of TtnD, a Prenylated FMN-Dependent Decarboxylase from the Tautomycetin Biosynthetic Pathway. ACS Chem. Biol., 13, 2018
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6D7G
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![BU of 6d7g by Molmil](/molmil-images/mine/6d7g) | Structure of 5F3 TCR in complex with HLA-A2/MART-1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MART1 PEPTIDE-BETA-2-MICROGLOBULIN-HLA-A*02 CHIMERA, T-CELL RECEPTOR GAMMA VARIABLE 8,T-CELL RECEPTOR GAMMA-2 CHAIN C REGION, ... | Authors: | Roy, S, Adams, E.J. | Deposit date: | 2018-04-24 | Release date: | 2019-01-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Generation and molecular recognition of melanoma-associated antigen-specific human gamma delta T cells. Sci Immunol, 3, 2018
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4E4D
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![BU of 4e4d by Molmil](/molmil-images/mine/4e4d) | Crystal structure of mouse RANKL-OPG complex | Descriptor: | CHLORIDE ION, Tumor necrosis factor ligand superfamily member 11, soluble form, ... | Authors: | Nelson, C.A, Fremont, D.H. | Deposit date: | 2012-03-12 | Release date: | 2012-10-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | RANKL Employs Distinct Binding Modes to Engage RANK and the Osteoprotegerin Decoy Receptor. Structure, 20, 2012
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4S0S
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3AQT
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![BU of 3aqt by Molmil](/molmil-images/mine/3aqt) | CRYSTAL STRUCTURE OF RolR (NCGL1110) complex WITH ligand RESORCINOL | Descriptor: | Bacterial regulatory proteins, tetR family, RESORCINOL | Authors: | Li, D.F, Zhang, N, Hou, Y.J, Liu, S.J, Wang, D.C. | Deposit date: | 2010-11-18 | Release date: | 2011-07-06 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structures of the transcriptional repressor RolR reveals a novel recognition mechanism between inducer and regulator. Plos One, 6, 2011
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3O2K
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![BU of 3o2k by Molmil](/molmil-images/mine/3o2k) | Crystal Structure of Brevianamide F Prenyltransferase Complexed with Brevianamide F and Dimethylallyl S-thiolodiphosphate | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Brevianamide F prenyltransferase, ... | Authors: | Jost, M, Zocher, G.E, Stehle, T. | Deposit date: | 2010-07-22 | Release date: | 2010-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-function analysis of an enzymatic prenyl transfer reaction identifies a reaction chamber with modifiable specificity. J.Am.Chem.Soc., 132, 2010
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1CYX
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![BU of 1cyx by Molmil](/molmil-images/mine/1cyx) | QUINOL OXIDASE (PERIPLASMIC FRAGMENT OF SUBUNIT II WITH ENGINEERED CU-A BINDING SITE)(CYOA) | Descriptor: | CYOA, DINUCLEAR COPPER ION | Authors: | Wilmanns, M, Lappalainen, P, Kelly, M, Sauer-Eriksson, E, Saraste, M. | Deposit date: | 1995-08-22 | Release date: | 1996-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the membrane-exposed domain from a respiratory quinol oxidase complex with an engineered dinuclear copper center. Proc.Natl.Acad.Sci.USA, 92, 1995
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3TL0
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![BU of 3tl0 by Molmil](/molmil-images/mine/3tl0) | Structure of SHP2 N-SH2 domain in complex with RLNpYAQLWHR peptide | Descriptor: | RLNpYAQLWHR peptide, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Zhang, Y, Zhang, J, Yuan, C, Hard, R.L, Park, I.H, Li, C, Bell, C.E, Pei, D. | Deposit date: | 2011-08-29 | Release date: | 2011-09-28 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Simultaneous binding of two peptidyl ligands by a SRC homology 2 domain. Biochemistry, 50, 2011
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5D4E
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2GO3
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![BU of 2go3 by Molmil](/molmil-images/mine/2go3) | Crystal structure of Aquifex aeolicus LpxC complexed with imidazole. | Descriptor: | CHLORIDE ION, GLYCEROL, IMIDAZOLE, ... | Authors: | Gennadios, H.A, Whittington, D.A, Li, X, Fierke, C.A, Christianson, D.W. | Deposit date: | 2006-04-12 | Release date: | 2006-07-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mechanistic Inferences from the Binding of Ligands to LpxC, a Metal-Dependent Deacetylase Biochemistry, 45, 2006
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4EB3
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![BU of 4eb3 by Molmil](/molmil-images/mine/4eb3) | Crystal structure of IspH in complex with iso-HMBPP | Descriptor: | 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER | Authors: | Wang, W, Wang, K, Span, I, Bacher, A, Groll, M, Oldfield, E. | Deposit date: | 2012-03-23 | Release date: | 2013-02-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Are free radicals involved in IspH catalysis? An EPR and crystallographic investigation. J.Am.Chem.Soc., 134, 2012
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4B0O
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![BU of 4b0o by Molmil](/molmil-images/mine/4b0o) | Crystal structure of soman-aged human butyrylcholinesterase in complex with benzyl pyridinium-4-methyltrichloroacetimidate | Descriptor: | 1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METHYL)PYRIDINIUM, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wandhammer, M, de Koning, M, van Grol, M, Noort, D, Goeldner, M, Nachon, F. | Deposit date: | 2012-07-04 | Release date: | 2012-08-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | A Step Toward the Reactivation of Aged Cholinesterases -Crystal Structure of Ligands Binding to Aged Human Butyrylcholinesterase Chem.Biol.Interact, 203, 2013
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1ML4
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4JBY
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![BU of 4jby by Molmil](/molmil-images/mine/4jby) | Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with F-SK78 | Descriptor: | 1,2-ETHANEDIOL, 6-[(1Z)-3-fluoro-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione, SULFATE ION, ... | Authors: | Pernot, L, Novakovic, I, Westermaier, Y, Perozzo, R, Raic-Malic, S, Scapozza, L. | Deposit date: | 2013-02-20 | Release date: | 2013-03-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer To be Published
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3TKZ
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![BU of 3tkz by Molmil](/molmil-images/mine/3tkz) | Structure of the SHP-2 N-SH2 domain in a 1:2 complex with RVIpYFVPLNR peptide | Descriptor: | PROTEIN (RVIpYFVPLNR peptide), Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Zhang, Y, Zhang, J, Yuan, C, Hard, R.L, Park, I.H, Li, C, Bell, C.E, Pei, D. | Deposit date: | 2011-08-29 | Release date: | 2011-10-26 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Simultaneous binding of two peptidyl ligands by a SRC homology 2 domain. Biochemistry, 50, 2011
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3TNY
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![BU of 3tny by Molmil](/molmil-images/mine/3tny) | Structure of YfiY from Bacillus cereus bound to the siderophore iron (III) schizokinen | Descriptor: | YfiY (ABC transport system substrate-binding protein), [2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappaO)[1- (hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappaO]iron | Authors: | Clifton, M.C. | Deposit date: | 2011-09-02 | Release date: | 2012-09-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands To be Published
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6LR2
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7DE2
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![BU of 7de2 by Molmil](/molmil-images/mine/7de2) | iron and alpha-ketoglutarate-dependent endoperoxidase NvfI | Descriptor: | 2-OXOGLUTARIC ACID, FE (III) ION, NvfI, ... | Authors: | Zhai, R, Mori, T, Abe, I. | Deposit date: | 2020-11-01 | Release date: | 2021-07-14 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular insights into the endoperoxide formation by Fe(II)/ alpha-KG-dependent oxygenase NvfI. Nat Commun, 12, 2021
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6IJJ
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![BU of 6ijj by Molmil](/molmil-images/mine/6ijj) | Photosystem I of Chlamydomonas reinhardtii | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | Authors: | Pan, X, Ma, J, Su, X, Liu, Z, Zhang, X, Li, M. | Deposit date: | 2018-10-10 | Release date: | 2019-03-20 | Last modified: | 2019-05-01 | Method: | ELECTRON MICROSCOPY (2.89 Å) | Cite: | Antenna arrangement and energy transfer pathways of a green algal photosystem-I-LHCI supercomplex. Nat Plants, 5, 2019
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3GZA
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![BU of 3gza by Molmil](/molmil-images/mine/3gza) | |