7PCH
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![BU of 7pch by Molmil](/molmil-images/mine/7pch) | Human carboxyhemoglobin bound to Staphylococcus aureus hemophore IsdB - 1:2 complex | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein B, ... | Authors: | De Bei, O, Gianquinto, E, Chirgadze, D.Y, Hardwick, S.W, Spyrakis, F, Luisi, B.F, Campanini, B. | Deposit date: | 2021-08-03 | Release date: | 2022-04-13 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (2.89 Å) | Cite: | Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction. Proc.Natl.Acad.Sci.USA, 119, 2022
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7PCQ
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![BU of 7pcq by Molmil](/molmil-images/mine/7pcq) | Human carboxyhemoglobin bound to Staphylococcus aureus hemophore IsdB - 1:1 complex | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein B, ... | Authors: | De Bei, O, Gianquinto, E, Chirgadze, D.Y, Hardwick, S.W, Spyrakis, F, Luisi, B.F, Campanini, B. | Deposit date: | 2021-08-03 | Release date: | 2022-04-13 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.62 Å) | Cite: | Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction. Proc.Natl.Acad.Sci.USA, 119, 2022
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7PCF
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![BU of 7pcf by Molmil](/molmil-images/mine/7pcf) | Human methemoglobin bound to Staphylococcus aureus hemophore IsdB | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein B, ... | Authors: | De Bei, O, Gianquinto, E, Chirgadze, D.Y, Hardwick, S.W, Spyrakis, F, Luisi, B.F, Campanini, B. | Deposit date: | 2021-08-03 | Release date: | 2022-04-13 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (5.82 Å) | Cite: | Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction. Proc.Natl.Acad.Sci.USA, 119, 2022
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8TY7
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![BU of 8ty7 by Molmil](/molmil-images/mine/8ty7) | Crystal structure of 05.GC.w2.3C10 Fab in complex with H1 HA from A/California/04/2009(H1N1) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GC_w2_3C10, heavy chain, ... | Authors: | Lin, T.H, Moore, N, Wilson, I.A. | Deposit date: | 2023-08-24 | Release date: | 2024-06-26 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Maturation of germinal center B cells after influenza virus vaccination in humans. J.Exp.Med., 221, 2024
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6YJJ
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![BU of 6yjj by Molmil](/molmil-images/mine/6yjj) | |
8FEC
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![BU of 8fec by Molmil](/molmil-images/mine/8fec) | Structure of J-PKAc chimera complexed with Aplithianine derivative | Descriptor: | 6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | Deposit date: | 2022-12-06 | Release date: | 2023-10-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases. J.Nat.Prod., 86, 2023
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8FE2
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![BU of 8fe2 by Molmil](/molmil-images/mine/8fe2) | Structure of J-PKAc chimera complexed with Aplithianine A | Descriptor: | 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine, DnaJ homolog subfamily B member 1, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Du, L, Wilson, B.A.P, Li, N, Dalilian, M, Wang, D, Martinez Fiesco, J.A, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | Deposit date: | 2022-12-05 | Release date: | 2023-10-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases. J.Nat.Prod., 86, 2023
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6YJK
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![BU of 6yjk by Molmil](/molmil-images/mine/6yjk) | Structure of CYRI-B (FAM49B) from Rhincodon typus | Descriptor: | CYRI-B (FAM49B) | Authors: | Kaplan, E. | Deposit date: | 2020-04-03 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure of CYRI-B (FAM49B), a key regulator of cellular actin assembly. Acta Crystallogr D Struct Biol, 76, 2020
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7AIS
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![BU of 7ais by Molmil](/molmil-images/mine/7ais) | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide, Acetylcholinesterase, ... | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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6PTW
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![BU of 6ptw by Molmil](/molmil-images/mine/6ptw) | NMR data-driven model of KRas-GMPPNP:RBD-CRD complex tethered to a nanodisc (state B) | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, GTPase KRas, ... | Authors: | Fang, Z, Lee, K, Gasmi-Seabrook, G, Ikura, M, Marshall, C.B. | Deposit date: | 2019-07-16 | Release date: | 2020-05-13 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Multivalent assembly of KRAS with the RAS-binding and cysteine-rich domains of CRAF on the membrane. Proc.Natl.Acad.Sci.USA, 117, 2020
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8PN9
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![BU of 8pn9 by Molmil](/molmil-images/mine/8pn9) | Structure of human oligosaccharyltransferase OST-A complex bound to NGI-1 | Descriptor: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol, (4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium, ... | Authors: | Ramirez, A.S, Kowal, J, Locher, K.P. | Deposit date: | 2023-06-30 | Release date: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.61 Å) | Cite: | Positive selection CRISPR screens reveal a druggable pocket in an oligosaccharyltransferase required for inflammatory signaling to NF-kappa B. Cell, 187, 2024
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8GBU
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![BU of 8gbu by Molmil](/molmil-images/mine/8gbu) | Hepatitis B capsid Y132A mutant with compound AB-506 | Descriptor: | (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate, 1,2-ETHANEDIOL, Capsid protein | Authors: | Horanyi, P.S, Mayclin, S.J. | Deposit date: | 2023-02-28 | Release date: | 2023-09-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis, and structure-activity relationship of a bicyclic HBV capsid assembly modulator chemotype leading to the identification of clinical candidate AB-506. Bioorg.Med.Chem.Lett., 94, 2023
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6OL5
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![BU of 6ol5 by Molmil](/molmil-images/mine/6ol5) | |
7RAN
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![BU of 7ran by Molmil](/molmil-images/mine/7ran) | 5-HT2AR bound to a novel agonist in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM) | Descriptor: | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium, 5-hydroxytryptamine receptor 2A, G protein subunit q (Gi2-mini-Gq chimera), ... | Authors: | Barros-Alvarez, X, Kim, K, Panova, O, Roth, B.L, Skiniotis, G. | Deposit date: | 2021-07-02 | Release date: | 2022-07-06 | Last modified: | 2022-11-02 | Method: | ELECTRON MICROSCOPY (3.45 Å) | Cite: | Bespoke library docking for 5-HT 2A receptor agonists with antidepressant activity. Nature, 610, 2022
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6W5Y
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![BU of 6w5y by Molmil](/molmil-images/mine/6w5y) | Inferred receptor binding domain of human endogenous retrovirus envelope EnvP(b)1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, EnvP(b)1 inferred receptor binding domain, ... | Authors: | McCarthy, K.R. | Deposit date: | 2020-03-14 | Release date: | 2020-11-11 | Last modified: | 2021-05-26 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of the Receptor Binding Domain of EnvP(b)1, an Endogenous Retroviral Envelope Protein Expressed in Human Tissues. Mbio, 11, 2020
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8GPB
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![BU of 8gpb by Molmil](/molmil-images/mine/8gpb) | |
7RML
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![BU of 7rml by Molmil](/molmil-images/mine/7rml) | Neisseria meningitidis Methylenetetrahydrofolate reductase in complex with FAD | Descriptor: | 5,10-methylenetetrahydrofolate reductase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Pederick, J.L, Wegener, K.L, Salaemae, W, Bruning, J.B. | Deposit date: | 2021-07-27 | Release date: | 2022-11-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Biochemical and structural characterization of meningococcal methylenetetrahydrofolate reductase. Protein Sci., 32, 2023
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1HLV
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![BU of 1hlv by Molmil](/molmil-images/mine/1hlv) | CRYSTAL STRUCTURE OF CENP-B(1-129) COMPLEXED WITH THE CENP-B BOX DNA | Descriptor: | CENP-B BOX DNA, MAJOR CENTROMERE AUTOANTIGEN B | Authors: | Tanaka, Y, Nureki, O, Kurumizaka, H, Fukai, S, Kawaguchi, S, Ikuta, M, Iwahara, J, Okazaki, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2000-12-04 | Release date: | 2002-01-11 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of the CENP-B protein-DNA complex: the DNA-binding domains of CENP-B induce kinks in the CENP-B box DNA. EMBO J., 20, 2001
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6XKV
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![BU of 6xkv by Molmil](/molmil-images/mine/6xkv) | R. capsulatus cyt bc1 with both FeS proteins in b position (CIII2 b-b) | Descriptor: | Cytochrome b, Cytochrome c1, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Steimle, S, Van Eeuwen, T, Ozturk, Y, Kim, H.J, Braitbard, M, Selamoglu, N, Garcia, B.A, Schneidman-Duhovny, D, Murakami, K, Daldal, F. | Deposit date: | 2020-06-27 | Release date: | 2020-12-30 | Last modified: | 2021-07-14 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Cryo-EM structures of engineered active bc 1 -cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes. Nat Commun, 12, 2021
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8C7Y
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![BU of 8c7y by Molmil](/molmil-images/mine/8c7y) | Crystal structure of BRAF V600E in complex with a hybrid compound 6 | Descriptor: | 1,2-ETHANEDIOL, NITRATE ION, Serine/threonine-protein kinase B-raf, ... | Authors: | Chaikuad, A, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-01-17 | Release date: | 2023-02-22 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor. Eur.J.Med.Chem., 250, 2023
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8C7X
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![BU of 8c7x by Molmil](/molmil-images/mine/8c7x) | Crystal structure of BRAF in complex with a hybrid compound 6 | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Serine/threonine-protein kinase B-raf, ... | Authors: | Chaikuad, A, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-01-17 | Release date: | 2023-02-22 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor. Eur.J.Med.Chem., 250, 2023
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6UM5
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![BU of 6um5 by Molmil](/molmil-images/mine/6um5) | Cryo-EM structure of HIV-1 neutralizing antibody DH270 UCA3 in complex with CH848 10.17DT Env | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Acharya, P, Henderson, R.C, Saunders, K.O, Haynes, B.F. | Deposit date: | 2019-10-09 | Release date: | 2019-12-18 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Targeted selection of HIV-specific antibody mutations by engineering B cell maturation. Science, 366, 2019
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6P7G
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![BU of 6p7g by Molmil](/molmil-images/mine/6p7g) | The co-crystal structure of BRAF(V600E) with PHI1 | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide, Serine/threonine-protein kinase B-raf | Authors: | Agianian, B, Gavathiotis, E. | Deposit date: | 2019-06-05 | Release date: | 2020-09-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Inhibitors of BRAF dimers using an allosteric site. Nat Commun, 11, 2020
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8EVZ
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![BU of 8evz by Molmil](/molmil-images/mine/8evz) | DdlB from Pseudomonas aeruginosa PAO1 in complex with ADP and phosphorylated D-cycloserine | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, D-alanine--D-alanine ligase B, MAGNESIUM ION, ... | Authors: | Pederick, J.L, Woolman, J.C, Bruning, J.B. | Deposit date: | 2022-10-21 | Release date: | 2023-08-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Comparative functional and structural analysis of Pseudomonas aeruginosa d-alanine-d-alanine ligase isoforms as prospective antibiotic targets. Febs J., 290, 2023
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8EVY
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![BU of 8evy by Molmil](/molmil-images/mine/8evy) | DdlB from Pseudomonas aeruginosa PAO1 in complex with ATP and D-ala-D-ala | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, D-ALANINE, D-alanine--D-alanine ligase B, ... | Authors: | Pederick, J.L, Woolman, J.C, Bruning, J.B. | Deposit date: | 2022-10-21 | Release date: | 2023-08-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Comparative functional and structural analysis of Pseudomonas aeruginosa d-alanine-d-alanine ligase isoforms as prospective antibiotic targets. Febs J., 290, 2023
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