8TBH
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![BU of 8tbh by Molmil](/molmil-images/mine/8tbh) | Tricomplex of RMC-7977, KRAS G12R, and CypA | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | Authors: | Bar Ziv, T, Zhang, D, Tomlinson, A.C.A, Knox, J.E, Yano, J.K. | Deposit date: | 2023-06-28 | Release date: | 2024-02-07 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy. Nature, 629, 2024
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8WE6
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![BU of 8we6 by Molmil](/molmil-images/mine/8we6) | Human L-type voltage-gated calcium channel Cav1.2 at 2.9 Angstrom resolution | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gao, S, Yao, X, Yan, N. | Deposit date: | 2023-09-17 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine. Cell, 186, 2023
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9B8O
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![BU of 9b8o by Molmil](/molmil-images/mine/9b8o) | Synaptic Vesicle V-ATPase with synaptophysin and SidK, State 3, Vo | Descriptor: | (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Coupland, C.E, Rubinstein, J.L. | Deposit date: | 2024-03-31 | Release date: | 2024-06-26 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | High-resolution electron cryomicroscopy of V-ATPase in native synaptic vesicles. Science, 385, 2024
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6BPM
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![BU of 6bpm by Molmil](/molmil-images/mine/6bpm) | The crystal structure of the Ferric-Catecholate import receptor Fiu from K12 E. coli: Closed form (C21) | Descriptor: | (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL, Catecholate siderophore receptor Fiu, octyl beta-D-glucopyranoside | Authors: | Grinter, R. | Deposit date: | 2017-11-23 | Release date: | 2018-11-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The structure of the bacterial iron-catecholate transporter Fiu suggests that it imports substrates via a two-step mechanism. J.Biol.Chem., 2019
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6BPN
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![BU of 6bpn by Molmil](/molmil-images/mine/6bpn) | The crystal structure of the Ferric-Catecholate import receptor Fiu from E. coli K12: Open form (C2221) | Descriptor: | (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Grinter, R. | Deposit date: | 2017-11-23 | Release date: | 2018-11-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The structure of the bacterial iron-catecholate transporter Fiu suggests that it imports substrates via a two-step mechanism. J.Biol.Chem., 2019
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5U53
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![BU of 5u53 by Molmil](/molmil-images/mine/5u53) | CTX-M-14 E166A with acylated ceftazidime molecule | Descriptor: | ACYLATED CEFTAZIDIME, Beta-lactamase, NITRATE ION | Authors: | Patel, M, Stojanoski, V, Sankaran, B, Prasad, B.V.V, Palzkill, T. | Deposit date: | 2016-12-06 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M beta-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation. Biochemistry, 56, 2017
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1WOU
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![BU of 1wou by Molmil](/molmil-images/mine/1wou) | Crystal Structure of human Trp14 | Descriptor: | thioredoxin -related protein, 14 kDa | Authors: | Woo, J.R, Kim, S.J, Jeong, W, Cho, Y.H, Lee, S.C, Chung, Y.J, Rhee, S.G, Ryu, S.E. | Deposit date: | 2004-08-25 | Release date: | 2004-09-14 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis of cellular redox regulation by human TRP14 J.Biol.Chem., 279, 2004
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7O2M
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![BU of 7o2m by Molmil](/molmil-images/mine/7o2m) | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2289 | Descriptor: | 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine, Genome polyprotein | Authors: | Huber, S, Heine, A, Steinmetzer, T. | Deposit date: | 2021-03-30 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65, 2022
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1WUA
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![BU of 1wua by Molmil](/molmil-images/mine/1wua) | The structure of Aplyronine A-actin complex | Descriptor: | (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[FORMYL(MET HYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC-10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMETHYL-2-OXOOXACYCLOTE TRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O-TRIMETHYLSERINATE, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | Authors: | Hirata, K, Muraoka, S, Suenaga, K, Kuroda, T, Kato, K, Tanaka, H, Yamamoto, M, Takata, M, Yamada, K, Kigoshi, H. | Deposit date: | 2004-12-03 | Release date: | 2006-02-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure basis for antitumor effect of aplyronine a J.Mol.Biol., 356, 2006
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5W3D
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![BU of 5w3d by Molmil](/molmil-images/mine/5w3d) | The structure of kinesin-14 wild-type Ncd-ADP dimer | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Protein claret segregational | Authors: | Park, H.W, Ma, Z, Chacko, J, Jiang, S.M, Robinson, R.C, Endow, S.A. | Deposit date: | 2017-06-07 | Release date: | 2017-12-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Structural basis of small molecule ATPase inhibition of a human mitotic kinesin motor protein. Sci Rep, 7, 2017
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7COH
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![BU of 7coh by Molmil](/molmil-images/mine/7coh) | Dimeric Form of Bovine Heart Cytochrome c Oxidase in the Fully Oxidized State | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, 1,2-ETHANEDIOL, ... | Authors: | Shinzawa-Itoh, K, Muramoto, K. | Deposit date: | 2020-08-04 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The 1.3-A Resolution structure of bovine cytochrome c oxidase suggests a dimerization mechanism Biochim.Biophys.Acta, 2021
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7CJI
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![BU of 7cji by Molmil](/molmil-images/mine/7cji) | Photosystem II structure in the S1 state | 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: | Li, H, Shen, J.-R, Suga, M. | Deposit date: | 2020-07-11 | Release date: | 2021-04-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Capturing structural changes of the S 1 to S 2 transition of photosystem II using time-resolved serial femtosecond crystallography. Iucrj, 8, 2021
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7CJJ
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![BU of 7cjj by Molmil](/molmil-images/mine/7cjj) | Photosystem II structure in the S2 state | 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: | Li, H, Shen, J.-R, Suga, M. | Deposit date: | 2020-07-11 | Release date: | 2021-04-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Capturing structural changes of the S 1 to S 2 transition of photosystem II using time-resolved serial femtosecond crystallography. Iucrj, 8, 2021
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7COU
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![BU of 7cou by Molmil](/molmil-images/mine/7cou) | Structure of cyanobacterial photosystem II in the dark S1 state | 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: | Li, H, Shen, J.-R, Suga, M. | Deposit date: | 2020-08-05 | Release date: | 2021-04-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Capturing structural changes of the S 1 to S 2 transition of photosystem II using time-resolved serial femtosecond crystallography. Iucrj, 8, 2021
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6K5O
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![BU of 6k5o by Molmil](/molmil-images/mine/6k5o) | Development of Novel Lithocholic Acid Derivatives as Vitamin D Receptor Agonists | Descriptor: | (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | Authors: | Masuno, H, Kagechika, H, Ito, N. | Deposit date: | 2019-05-29 | Release date: | 2019-07-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of novel lithocholic acid derivatives as vitamin D receptor agonists. Bioorg.Med.Chem., 27, 2019
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4KCK
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![BU of 4kck by Molmil](/molmil-images/mine/4kck) | Structure of neuronal nitric oxide synthase heme domain in complex with N-(3-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-04-24 | Release date: | 2014-02-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma. J.Med.Chem., 57, 2014
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4KCN
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![BU of 4kcn by Molmil](/molmil-images/mine/4kcn) | Structure of neuronal nitric oxide synthase heme domain in complex with N-(3-(((3-fluorophenethyl)amino)methyl)phenyl)thiophene-2-carboximidamide | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-04-24 | Release date: | 2014-02-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma. J.Med.Chem., 57, 2014
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7CP5
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![BU of 7cp5 by Molmil](/molmil-images/mine/7cp5) | Bovine heart cytochrome c oxidase in a catalytic intermediate of E at 1.76 angstrom resolution | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Tsukihara, T, Shimada, A. | Deposit date: | 2020-08-06 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Critical roles of the Cu B site in efficient proton pumping as revealed by crystal structures of mammalian cytochrome c oxidase catalytic intermediates. J.Biol.Chem., 297, 2021
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7PAY
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![BU of 7pay by Molmil](/molmil-images/mine/7pay) | Structure of the human heterotetrameric cis-prenyltransferase complex in complex with magnesium and GGsPP | Descriptor: | Dehydrodolichyl diphosphate synthase complex subunit DHDDS, Dehydrodolichyl diphosphate synthase complex subunit NUS1, MAGNESIUM ION, ... | Authors: | Giladi, M, Lisnyansky Bar-El, M, Haitin, Y. | Deposit date: | 2021-07-30 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis for long-chain isoprenoid synthesis by cis -prenyltransferases. Sci Adv, 8, 2022
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4GMI
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![BU of 4gmi by Molmil](/molmil-images/mine/4gmi) | BACE-1 in complex with HEA-type macrocyclic inhibitor, MV078571 | Descriptor: | (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, ACETATE ION, Beta-secretase 1, ... | Authors: | Lindberg, J.D, Derbyshire, D. | Deposit date: | 2012-08-16 | Release date: | 2013-09-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design and synthesis of novel BACE-1 inhibitors To be Published
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7QRM
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![BU of 7qrm by Molmil](/molmil-images/mine/7qrm) | Cryo-EM structure of catalytically active Spinacia oleracea cytochrome b6f in complex with endogenous plastoquinones at 2.7 A resolution | Descriptor: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE, ... | Authors: | Sarewicz, M, Szwalec, M, Indyka, P, Rawski, M, Pintscher, S, Pietras, R, Mielecki, B, Jaciuk, M, Glatt, S, Osyczka, A. | Deposit date: | 2022-01-11 | Release date: | 2023-01-25 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | High-resolution cryo-EM structures of plant cytochrome b 6 f at work. Sci Adv, 9, 2023
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4KCM
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![BU of 4kcm by Molmil](/molmil-images/mine/4kcm) | Structure of neuronal nitric oxide synthase heme domain in complex with N-(4-(2-(ethyl(3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, BROMIDE ION, N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-04-24 | Release date: | 2014-02-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.074 Å) | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma. J.Med.Chem., 57, 2014
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7PB0
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![BU of 7pb0 by Molmil](/molmil-images/mine/7pb0) | Structure of the human heterotetrameric cis-prenyltransferase complex in complex with magnesium, GGsPP and IsPP | Descriptor: | 3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid, Dehydrodolichyl diphosphate synthase complex subunit DHDDS, Dehydrodolichyl diphosphate synthase complex subunit NUS1, ... | Authors: | Giladi, M, Lisnyansky Bar-El, M, Haitin, Y. | Deposit date: | 2021-07-30 | Release date: | 2022-06-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Structural basis for long-chain isoprenoid synthesis by cis -prenyltransferases. Sci Adv, 8, 2022
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6Z48
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![BU of 6z48 by Molmil](/molmil-images/mine/6z48) | Crystal structure of Thrombin in complex with macrocycle X1vE | Descriptor: | 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide, SODIUM ION, Thrombin heavy chain, ... | Authors: | Angelini, A, Habeshian, S, Heinis, C, Cendron, L. | Deposit date: | 2020-05-23 | Release date: | 2022-06-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Synthesis and direct assay of large macrocycle diversities by combinatorial late-stage modification at picomole scale. Nat Commun, 13, 2022
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7DDK
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![BU of 7ddk by Molmil](/molmil-images/mine/7ddk) | Crystal structures of Na+,K+-ATPase in complex with rostafuroxin | Descriptor: | (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ogawa, H, Cornelius, F, Kanai, R, Motoyama, K, Vilsen, B, Toyoshima, C. | Deposit date: | 2020-10-29 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Binding of cardiotonic steroids to Na + ,K + -ATPase in the E2P state. Proc.Natl.Acad.Sci.USA, 118, 2021
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