5QTX
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![BU of 5qtx by Molmil](/molmil-images/mine/5qtx) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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5QTY
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![BU of 5qty by Molmil](/molmil-images/mine/5qty) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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7WSB
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![BU of 7wsb by Molmil](/molmil-images/mine/7wsb) | The ternary complex structure of FtmOx1 with a-ketoglutarate and 13-oxo-fumitremorgin B | Descriptor: | 13-Oxofumitremorgin B, 2-OXOGLUTARIC ACID, COBALT (II) ION, ... | Authors: | Wang, J, Wang, X.Y, Wang, Y.Y, Yan, W.P. | Deposit date: | 2022-01-28 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Dissecting the Mechanism of the Nonheme Iron Endoperoxidase FtmOx1 Using Substrate Analogues. Jacs Au, 2, 2022
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7MBO
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![BU of 7mbo by Molmil](/molmil-images/mine/7mbo) | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | Authors: | Sheriff, S. | Deposit date: | 2021-04-01 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (0.924 Å) | Cite: | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy. J.Med.Chem., 65, 2022
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6KUU
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![BU of 6kuu by Molmil](/molmil-images/mine/6kuu) | Structure of influenza D virus polymerase bound to vRNA promoter in Mode B conformation (Class B3) | Descriptor: | 3'-vRNA, 5'-vRNA, Polymerase 3, ... | Authors: | Peng, Q, Peng, R, Qi, J, Gao, G.F, Shi, Y. | Deposit date: | 2019-09-02 | Release date: | 2019-12-11 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Structure of influenza D virus polymerase bound to vRNA promoter in Mode B conformation (Class B3) To Be Published
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1KVB
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![BU of 1kvb by Molmil](/molmil-images/mine/1kvb) | E. COLI RIBONUCLEASE HI D134H MUTANT | Descriptor: | RIBONUCLEASE H | Authors: | Kashiwagi, T, Jeanteur, D, Haruki, M, Katayanagi, K, Kanaya, S, Morikawa, K. | Deposit date: | 1996-10-04 | Release date: | 1997-03-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Proposal for new catalytic roles for two invariant residues in Escherichia coli ribonuclease HI. Protein Eng., 9, 1996
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5Q0H
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![BU of 5q0h by Molmil](/molmil-images/mine/5q0h) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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5Q0D
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![BU of 5q0d by Molmil](/molmil-images/mine/5q0d) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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5Q0F
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![BU of 5q0f by Molmil](/molmil-images/mine/5q0f) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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8Q6M
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![BU of 8q6m by Molmil](/molmil-images/mine/8q6m) | Human SOD1 low dose data collecton | Descriptor: | ACETATE ION, COPPER (II) ION, SULFATE ION, ... | Authors: | Antonyuk, S.V, Hossain, A, Agar, J.N, Hasnain, S.S. | Deposit date: | 2023-08-14 | Release date: | 2023-12-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Evaluating protein cross-linking as a therapeutic strategy to stabilize SOD1 variants in a mouse model of familial ALS. Plos Biol., 22, 2024
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1KVA
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![BU of 1kva by Molmil](/molmil-images/mine/1kva) | E. COLI RIBONUCLEASE HI D134A MUTANT | Descriptor: | RIBONUCLEASE H | Authors: | Kashiwagi, T, Jeanteur, D, Haruki, M, Katayanagi, K, Kanaya, S, Morikawa, K. | Deposit date: | 1996-10-04 | Release date: | 1997-03-12 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Proposal for new catalytic roles for two invariant residues in Escherichia coli ribonuclease HI. Protein Eng., 9, 1996
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5Q0E
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![BU of 5q0e by Molmil](/molmil-images/mine/5q0e) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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5Q0G
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![BU of 5q0g by Molmil](/molmil-images/mine/5q0g) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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7W2Z
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![BU of 7w2z by Molmil](/molmil-images/mine/7w2z) | Cryo-EM structure of the ghrelin-bound human ghrelin receptor-Go complex | Descriptor: | Appetite-regulating hormone, CHOLESTEROL, Growth hormone secretagogue receptor type 1, ... | Authors: | Qin, J, Ming, Q, Ji, S, Mao, C, Shen, D, Zhang, Y. | Deposit date: | 2021-11-24 | Release date: | 2022-01-19 | Last modified: | 2022-02-16 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Molecular mechanism of agonism and inverse agonism in ghrelin receptor. Nat Commun, 13, 2022
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7YAC
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![BU of 7yac by Molmil](/molmil-images/mine/7yac) | Paltusotine-bound SSTR2-Gi complex | Descriptor: | 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, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | Authors: | Zhao, J, Shao, Z. | Deposit date: | 2022-06-27 | Release date: | 2023-04-19 | Last modified: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | Prospect of acromegaly therapy: molecular mechanism of clinical drugs octreotide and paltusotine. Nat Commun, 14, 2023
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7YAE
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![BU of 7yae by Molmil](/molmil-images/mine/7yae) | Octreotide-bound SSTR2-Gi complex | Descriptor: | CHOLESTEROL, DPN-CYS-PHE-DTR-LYS-THR-CYS-THO, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Zhao, J, Shao, Z. | Deposit date: | 2022-06-28 | Release date: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (3.37 Å) | Cite: | Prospect of acromegaly therapy: molecular mechanism of clinical drugs octreotide and paltusotine. Nat Commun, 14, 2023
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3JZN
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![BU of 3jzn by Molmil](/molmil-images/mine/3jzn) | Structure of EED in apo form | Descriptor: | Polycomb protein EED | Authors: | Xu, C, Bian, C.B, Ouyang, H, Qiu, W, MacKenzie, F, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2009-09-23 | Release date: | 2009-12-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Binding of different histone marks differentially regulates the activity and specificity of polycomb repressive complex 2 (PRC2). Proc.Natl.Acad.Sci.USA, 107, 2010
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5QCK
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![BU of 5qck by Molmil](/molmil-images/mine/5qck) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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5QCM
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![BU of 5qcm by Molmil](/molmil-images/mine/5qcm) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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5QCL
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![BU of 5qcl by Molmil](/molmil-images/mine/5qcl) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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5QCN
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![BU of 5qcn by Molmil](/molmil-images/mine/5qcn) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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6S8N
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![BU of 6s8n by Molmil](/molmil-images/mine/6s8n) | Cryo-EM structure of LptB2FGC in complex with lipopolysaccharide | Descriptor: | 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, DODECYL-BETA-D-MALTOSIDE, Inner membrane protein yjgQ, ... | Authors: | Tang, X.D, Chang, S.H, Luo, Q.H, Zhang, Z.Y, Qiao, W, Xu, C.H, Zhang, C.B, Niu, Y, Yang, W.X, Wang, T, Zhang, Z.B, Zhu, X.F, Dong, C.J, Zhang, X, Dong, H.H. | Deposit date: | 2019-07-10 | Release date: | 2019-09-25 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Cryo-EM structures of lipopolysaccharide transporter LptB2FGC in lipopolysaccharide or AMP-PNP-bound states reveal its transport mechanism. Nat Commun, 10, 2019
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6S8H
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![BU of 6s8h by Molmil](/molmil-images/mine/6s8h) | Cryo-EM structure of LptB2FG in complex with LPS | Descriptor: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-5-[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{R},5~{S},6~{R})-6-[(1~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-ethyl]-3,4-bis(oxidanyl)-5-phosphonooxy-oxan-2-yl]oxy-3-oxidanyl-5-phosphonooxy-oxan-2-yl]oxy-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, DODECYL-BETA-D-MALTOSIDE, ... | Authors: | Tang, X.D, Chang, S.H, Luo, Q.H, Zhang, Z.Y, Qiao, W, Xu, C.H, Zhang, C.B, Niu, Y, Yang, W.X, Wang, T, Zhang, Z.B, Zhu, X.F, Dong, C.J, Zhang, X, Dong, H.H. | Deposit date: | 2019-07-10 | Release date: | 2019-09-25 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Cryo-EM structures of lipopolysaccharide transporter LptB2FGC in lipopolysaccharide or AMP-PNP-bound states reveal its transport mechanism. Nat Commun, 10, 2019
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6S8G
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![BU of 6s8g by Molmil](/molmil-images/mine/6s8g) | Cryo-EM structure of LptB2FGC in complex with AMP-PNP | Descriptor: | Inner membrane protein yjgQ, LPS export ABC transporter permease LptF, Lipopolysaccharide ABC transporter, ... | Authors: | Tang, X.D, Chang, S.H, Luo, Q.H, Zhang, Z.Y, Qiao, W, Xu, C.H, Zhang, C.B, Niu, Y, Yang, W.X, Wang, T, Zhang, Z.B, Zhu, X.F, Dong, C.J, Zhang, X, Dong, H.H. | Deposit date: | 2019-07-10 | Release date: | 2019-09-25 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Cryo-EM structures of lipopolysaccharide transporter LptB2FGC in lipopolysaccharide or AMP-PNP-bound states reveal its transport mechanism. Nat Commun, 10, 2019
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7F83
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![BU of 7f83 by Molmil](/molmil-images/mine/7f83) | Crystal Structure of a receptor in Complex with inverse agonist | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone, Growth hormone secretagogue receptor type 1,Soluble cytochrome b562 | Authors: | Xu, Z, Shao, Z. | Deposit date: | 2021-07-01 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Molecular mechanism of agonism and inverse agonism in ghrelin receptor. Nat Commun, 13, 2022
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