6X8Y
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5XMB
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![BU of 5xmb by Molmil](/molmil-images/mine/5xmb) | Mycobacterium tuberculosis Pantothenate kinase mutant F247A | Descriptor: | Pantothenate kinase, SULFATE ION | Authors: | Paul, A, Kumar, P, Surolia, A, Vijayan, M. | Deposit date: | 2017-05-13 | Release date: | 2018-05-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Biochemical and structural studies of mutants indicate concerted movement of the dimer interface and ligand-binding region of Mycobacterium tuberculosis pantothenate kinase Acta Crystallogr F Struct Biol Commun, 73, 2017
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5LUD
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![BU of 5lud by Molmil](/molmil-images/mine/5lud) | Structure of Cyclophilin A in complex with 2,3-Diaminopyridine | Descriptor: | Peptidyl-prolyl cis-trans isomerase, pyridine-2,3-diamine | Authors: | McNae, I.W, Nowicki, M.W, Blackburn, E.A, Wear, M.A, Walkinshaw, M.D. | Deposit date: | 2016-09-08 | Release date: | 2017-04-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Thermo-kinetic analysis space expansion for cyclophilin-ligand interactions - identification of a new nonpeptide inhibitor using BiacoreTM T200. FEBS Open Bio, 7, 2017
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4UB8
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![BU of 4ub8 by Molmil](/molmil-images/mine/4ub8) | Native structure of photosystem II (dataset-2) by a femtosecond X-ray laser | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Suga, M, Akita, F, Hirata, K, Ueno, G, Murakami, H, Nakajima, Y, Shimizu, T, Yamashita, K, Yamamoto, M, Ago, H, Shen, J.R. | Deposit date: | 2014-08-12 | Release date: | 2014-12-03 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Native structure of photosystem II at 1.95 angstrom resolution viewed by femtosecond X-ray pulses. Nature, 517, 2015
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5A5K
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![BU of 5a5k by Molmil](/molmil-images/mine/5a5k) | AtGSTF2 from Arabidopsis thaliana in complex with camalexin | Descriptor: | (2Z)-2-indol-3-ylidene-3H-1,3-thiazole, GLUTATHIONE S-TRANSFERASE F2 | Authors: | Ahmad, L, Rylott, E, Bruce, N.C, Edwards, R, Grogan, G. | Deposit date: | 2015-06-18 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structural evidence for Arabidopsis glutathione transferase AtGSTF2 functioning as a transporter of small organic ligands. FEBS Open Bio, 7, 2017
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5ILE
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![BU of 5ile by Molmil](/molmil-images/mine/5ile) | H64A sperm whale myoglobin with a Fe-tolyl moiety | Descriptor: | Myoglobin, SULFATE ION, [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | Deposit date: | 2016-03-03 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Organometallic myoglobins: Formation of Fe-carbon bonds and distal pocket effects on aryl ligand conformations. J. Inorg. Biochem., 164, 2016
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4UB6
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![BU of 4ub6 by Molmil](/molmil-images/mine/4ub6) | Native structure of photosystem II (dataset-1) by a femtosecond X-ray laser | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Suga, M, Akita, F, Hirata, K, Ueno, G, Murakami, H, Nakajima, Y, Shimizu, T, Yamashita, K, Yamamoto, M, Ago, H, Shen, J.R. | Deposit date: | 2014-08-12 | Release date: | 2014-12-03 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Native structure of photosystem II at 1.95 angstrom resolution viewed by femtosecond X-ray pulses. Nature, 517, 2015
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5ILP
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![BU of 5ilp by Molmil](/molmil-images/mine/5ilp) | H64Q sperm whale myoglobin with a Fe-tolyl moiety | Descriptor: | GLYCEROL, Myoglobin, SULFATE ION, ... | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | Deposit date: | 2016-03-04 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Organometallic myoglobins: Formation of Fe-carbon bonds and distal pocket effects on aryl ligand conformations. J. Inorg. Biochem., 164, 2016
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6EXY
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![BU of 6exy by Molmil](/molmil-images/mine/6exy) | Neutron crystal structure of perdeuterated galectin-3C in complex with glycerol | Descriptor: | GLYCEROL, Galectin-3 | Authors: | Manzoni, F, Schrader, T.E, Ostermann, A, Oksanen, E, Logan, D.T. | Deposit date: | 2017-11-10 | Release date: | 2018-09-12 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.1 Å), X-RAY DIFFRACTION | Cite: | Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design. J. Med. Chem., 61, 2018
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2IJ2
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![BU of 2ij2 by Molmil](/molmil-images/mine/2ij2) | Atomic structure of the heme domain of flavocytochrome P450-BM3 | Descriptor: | Cytochrome P450 BM3, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Helen, H.S, Leys, D. | Deposit date: | 2006-09-29 | Release date: | 2006-11-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural and spectroscopic characterization of P450 BM3 mutants with unprecedented P450 heme iron ligand sets. New heme ligation states influence conformational equilibria in P450 BM3. J.Biol.Chem., 282, 2007
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5IKS
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![BU of 5iks by Molmil](/molmil-images/mine/5iks) | Wild-type sperm whale myoglobin with a Fe-phenyl moiety | Descriptor: | GLYCEROL, Myoglobin, SULFATE ION, ... | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | Deposit date: | 2016-03-03 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Organometallic myoglobins: Formation of Fe-carbon bonds and distal pocket effects on aryl ligand conformations. J. Inorg. Biochem., 164, 2016
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6EYM
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![BU of 6eym by Molmil](/molmil-images/mine/6eym) | Neutron crystal structure of perdeuterated galectin-3C in complex with lactose | Descriptor: | Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Manzoni, F, Coates, L, Blakeley, M.P, Oksanen, E, Logan, D.T. | Deposit date: | 2017-11-13 | Release date: | 2018-09-12 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | Cite: | Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design. J. Med. Chem., 61, 2018
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5A4U
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![BU of 5a4u by Molmil](/molmil-images/mine/5a4u) | AtGSTF2 from Arabidopsis thaliana in complex with indole-3-aldehyde | Descriptor: | 1H-INDOLE-3-CARBALDEHYDE, ACETATE ION, GLUTATHIONE S-TRANSFERASE F2 | Authors: | Ahmad, L, Rylott, E, Bruce, N.C, Edwards, R, Grogan, G. | Deposit date: | 2015-06-15 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural evidence for Arabidopsis glutathione transferase AtGSTF2 functioning as a transporter of small organic ligands. FEBS Open Bio, 7, 2017
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4DBM
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![BU of 4dbm by Molmil](/molmil-images/mine/4dbm) | Aplysia californica-AChBP in complex with triazole 18 | Descriptor: | (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane, 2-acetamido-2-deoxy-beta-D-glucopyranose, Soluble acetylcholine receptor, ... | Authors: | Nemecz, A, Yamauchi, J.G, Kim, C. | Deposit date: | 2012-01-16 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Generation of candidate ligands for nicotinic acetylcholine receptors via in situ click chemistry with a soluble acetylcholine binding protein template. J.Am.Chem.Soc., 134, 2012
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4B5D
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![BU of 4b5d by Molmil](/molmil-images/mine/4b5d) | Capitella teleta AChBP in complex with psychonicline (3-((2(S)- Azetidinyl)methoxy)-5-((1S,2R)-2-(2-hydroxyethyl)cyclopropyl)pyridine) | Descriptor: | 2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethanol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Nys, M, Ulens, C. | Deposit date: | 2012-08-03 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.195 Å) | Cite: | Insights Into the Structural Determinants Required for High- Affinity Binding of Chiral Cyclopropane-Containing Ligands to Alpha4Beta2-Nicotinic Acetylcholine Receptors: An Integrated Approach to Behaviorally Active Nicotinic Ligands. J.Med.Chem., 55, 2012
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5AWJ
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![BU of 5awj by Molmil](/molmil-images/mine/5awj) | Crystal structure of VDR-LBD/partial agonist complex: 22S-hexyl analogue | Descriptor: | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor,Vitamin D3 receptor | Authors: | Anami, Y, Itoh, T, Inaba, Y, Nakabayashi, M, Ikura, T, Ito, N, Yamamoto, K. | Deposit date: | 2015-07-04 | Release date: | 2015-11-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fine tuning of agonistic/antagonistic activity for vitamin D receptor by 22-alkyl chain length of ligands: 22S-Hexyl compound unexpectedly restored agonistic activity. Bioorg.Med.Chem., 23, 2015
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2IRY
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5A4V
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![BU of 5a4v by Molmil](/molmil-images/mine/5a4v) | AtGSTF2 from Arabidopsis thaliana in complex with quercetin | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, ACETATE ION, GLUTATHIONE S-TRANSFERASE F2 | Authors: | Ahmad, L, Rylott, E, Bruce, N.C, Edwards, R, Grogan, G. | Deposit date: | 2015-06-15 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Structural evidence for Arabidopsis glutathione transferase AtGSTF2 functioning as a transporter of small organic ligands. FEBS Open Bio, 7, 2017
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5XLV
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![BU of 5xlv by Molmil](/molmil-images/mine/5xlv) | Mycobacterium tuberculosis Pantothenate kinase mutant F254A | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Pantothenate kinase, ... | Authors: | Paul, A, Kumar, P, Surolia, A, Vijayan, M. | Deposit date: | 2017-05-11 | Release date: | 2018-05-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Biochemical and structural studies of mutants indicate concerted movement of the dimer interface and ligand-binding region of Mycobacterium tuberculosis pantothenate kinase Acta Crystallogr F Struct Biol Commun, 73, 2017
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5ILM
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![BU of 5ilm by Molmil](/molmil-images/mine/5ilm) | H64A sperm whale myoglobin with a Fe-chlorophenyl moiety | Descriptor: | (4-chlorophenyl)[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron, GLYCEROL, Myoglobin, ... | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | Deposit date: | 2016-03-04 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Organometallic myoglobins: Formation of Fe-carbon bonds and distal pocket effects on aryl ligand conformations. J. Inorg. Biochem., 164, 2016
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5ILR
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![BU of 5ilr by Molmil](/molmil-images/mine/5ilr) | H64Q sperm whale myoglobin with a Fe-chlorophenyl moiety | Descriptor: | (4-chlorophenyl)[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron, GLYCEROL, Myoglobin, ... | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | Deposit date: | 2016-03-04 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Organometallic myoglobins: Formation of Fe-carbon bonds and distal pocket effects on aryl ligand conformations. J. Inorg. Biochem., 164, 2016
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7F3Z
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![BU of 7f3z by Molmil](/molmil-images/mine/7f3z) | Double mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-K1, C59R+S108N) complexed with Trimethoprim (TOP), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ... | Authors: | Vanichtanankul, J, Tanramluk, D, Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y. | Deposit date: | 2021-06-17 | Release date: | 2021-09-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances. Structure, 30, 2022
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8JKB
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![BU of 8jkb by Molmil](/molmil-images/mine/8jkb) | Cryo-EM structure of KCTD5 in complex with Gbeta gamma subunits | Descriptor: | BTB/POZ domain-containing protein KCTD5, 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: | Zheng, S, Jiang, W, Wang, W, Kong, Y. | Deposit date: | 2023-06-01 | Release date: | 2023-07-26 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.27 Å) | Cite: | Structural basis for the ubiquitination of G protein beta gamma subunits by KCTD5/Cullin3 E3 ligase. Sci Adv, 9, 2023
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5A4W
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![BU of 5a4w by Molmil](/molmil-images/mine/5a4w) | AtGSTF2 from Arabidopsis thaliana in complex with quercetrin | Descriptor: | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside, ACETATE ION, GLUTATHIONE S-TRANSFERASE F2 | Authors: | Ahmad, L, Rylott, E, Bruce, N.C, Edwards, R, Grogan, G. | Deposit date: | 2015-06-15 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural evidence for Arabidopsis glutathione transferase AtGSTF2 functioning as a transporter of small organic ligands. FEBS Open Bio, 7, 2017
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6GMR
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![BU of 6gmr by Molmil](/molmil-images/mine/6gmr) | pVHL:EloB:EloC in complex with (4-(1H-pyrrol-1-yl)phenyl)methanol | Descriptor: | (4-pyrrol-1-ylphenyl)methanol, Elongin-B, Elongin-C, ... | Authors: | Van Molle, I, Lucas, X, Ciulli, A. | Deposit date: | 2018-05-28 | Release date: | 2018-08-08 | Last modified: | 2018-09-05 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Surface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase. J. Med. Chem., 61, 2018
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