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7L1V
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BU of 7l1v by Molmil
Orexin Receptor 2 (OX2R) in Complex with G Protein and Small-Molecule Agonist Compound 1
Descriptor: 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide, Engineered Guanine nucleotide-binding protein subunit alpha, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K.
Deposit date:2020-12-15
Release date:2021-02-10
Last modified:2024-10-30
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation.
Nat Commun, 12, 2021
9D6E
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BU of 9d6e by Molmil
Gag CA-SP1 immature lattice bound with Bevirimat from enveloped virus like particles
Descriptor: 3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid, Gag polyprotein, INOSITOL HEXAKISPHOSPHATE
Authors:Wu, C, Meuser, M.E, Xiong, Y.
Deposit date:2024-08-14
Release date:2024-10-30
Method:ELECTRON MICROSCOPY (3.09 Å)
Cite:Structural insights into inhibitor mechanisms on immature HIV-1 Gag lattice revealed by high-resolution in situ single-particle cryo-EM.
Biorxiv, 2024
9CWV
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BU of 9cwv by Molmil
Gag CA-SP1 immature lattice from intact enveloped virus-like particles
Descriptor: Gag, INOSITOL HEXAKISPHOSPHATE
Authors:Wu, C, Meuser, M.E, Xiong, Y.
Deposit date:2024-07-30
Release date:2024-10-30
Method:ELECTRON MICROSCOPY (2.42 Å)
Cite:Structural insights into inhibitor mechanisms on immature HIV-1 Gag lattice revealed by high-resolution in situ single-particle cryo-EM.
Biorxiv, 2024
8VW5
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BU of 8vw5 by Molmil
Crystal structure of Cbl-b TKB bound to compound 2
Descriptor: CALCIUM ION, E3 ubiquitin-protein ligase CBL-B, MAGNESIUM ION, ...
Authors:Yu, C, Murray, J, Hsu, P.L.
Deposit date:2024-01-31
Release date:2024-07-03
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding.
Acs Med.Chem.Lett., 15, 2024
9D6D
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BU of 9d6d by Molmil
Gag CA-SP1 immature lattice bound with Lenacapavir from enveloped virus like particles
Descriptor: Gag polyprotein, INOSITOL HEXAKISPHOSPHATE, Lenacapavir
Authors:Wu, C, Meuser, M.E, Xiong, Y.
Deposit date:2024-08-14
Release date:2024-10-30
Last modified:2024-12-25
Method:ELECTRON MICROSCOPY (2.18 Å)
Cite:Structural insights into inhibitor mechanisms on immature HIV-1 Gag lattice revealed by high-resolution in situ single-particle cryo-EM.
Biorxiv, 2024
8VW4
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Crystal structure of Cbl-b TKB bound to compound 26
Descriptor: (7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid, DI(HYDROXYETHYL)ETHER, E3 ubiquitin-protein ligase CBL-B, ...
Authors:Yu, C, Murray, J, Hsu, P.L.
Deposit date:2024-01-31
Release date:2024-07-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding.
Acs Med.Chem.Lett., 15, 2024
7TIV
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BU of 7tiv by Molmil
Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB48
Descriptor: (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, MAGNESIUM ION
Authors:Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R.
Deposit date:2022-01-14
Release date:2022-05-04
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
7TIY
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Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-48
Descriptor: (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ...
Authors:Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R.
Deposit date:2022-01-14
Release date:2022-05-04
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
7TIU
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Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB46
Descriptor: (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, MAGNESIUM ION, ...
Authors:Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R.
Deposit date:2022-01-14
Release date:2022-05-04
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
7TIZ
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BU of 7tiz by Molmil
Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-63
Descriptor: (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ...
Authors:Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R.
Deposit date:2022-01-14
Release date:2022-05-04
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
7TIW
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BU of 7tiw by Molmil
Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB54
Descriptor: (1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, PHOSPHATE ION
Authors:Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R.
Deposit date:2022-01-14
Release date:2022-05-04
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
2XIG
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BU of 2xig by Molmil
The structure of the Helicobacter pylori ferric uptake regulator Fur reveals three functional metal binding sites
Descriptor: CITRIC ACID, FERRIC UPTAKE REGULATION PROTEIN, ZINC ION
Authors:Dian, C, Vitale, S, Leonard, G.A, Fauquant, F, Muller, C, Bahlawane, C, de Reuse, H, Michaud-Soret, I, Terradot, L.
Deposit date:2010-06-29
Release date:2011-01-19
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:The Structure of the Helicobacter Pylori Ferric Uptake Regulator Fur Reveals Three Functional Metal Binding Sites.
Mol.Microbiol., 79, 2011
9D88
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BU of 9d88 by Molmil
Gag CA-SP1 immature lattice from enveloped and perforated virus like particles
Descriptor: Gag polyprotein, INOSITOL HEXAKISPHOSPHATE
Authors:Wu, C, Meuser, M.E, Xiong, Y.
Deposit date:2024-08-19
Release date:2024-10-30
Last modified:2024-11-20
Method:ELECTRON MICROSCOPY (3.18 Å)
Cite:Structural insights into inhibitor mechanisms on immature HIV-1 Gag lattice revealed by high-resolution in situ single-particle cryo-EM.
Biorxiv, 2024
9D6C
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BU of 9d6c by Molmil
Gag CA-SP1 immature lattice bound with Lenacapavir and Bevirimat from enveloped virus like particles
Descriptor: 3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid, Gag, INOSITOL HEXAKISPHOSPHATE, ...
Authors:Wu, C, Meuser, M.E, Xiong, Y.
Deposit date:2024-08-14
Release date:2024-10-30
Last modified:2024-12-25
Method:ELECTRON MICROSCOPY (2.1 Å)
Cite:Structural insights into inhibitor mechanisms on immature HIV-1 Gag lattice revealed by high-resolution in situ single-particle cryo-EM.
Biorxiv, 2024
9DWD
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BU of 9dwd by Molmil
Gag CA-SP1 immature lattice bound with Lenacapavir from enveloped virus like particles (T8I)
Descriptor: Gag, INOSITOL HEXAKISPHOSPHATE, Lenacapavir
Authors:Wu, C, Meuser, M.E, Xiong, Y.
Deposit date:2024-10-09
Release date:2024-10-30
Last modified:2024-12-25
Method:ELECTRON MICROSCOPY (3.13 Å)
Cite:Structural insights into inhibitor mechanisms on immature HIV-1 Gag lattice revealed by high-resolution in situ single-particle cryo-EM.
Biorxiv, 2024
8VOF
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BU of 8vof by Molmil
GI targeted CpPI4K inhibitor
Descriptor: GUANOSINE-5'-DIPHOSPHATE, Isoform 2 of Phosphatidylinositol 4-kinase beta,Isoform 2 of Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta, Ras-related protein Rab-11A, ...
Authors:Knapp, M.S, Cuellar, C, Mamo, M.
Deposit date:2024-01-15
Release date:2024-09-04
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Cryptosporidium PI(4)K inhibitor EDI048 is a gut-restricted parasiticidal agent to treat paediatric enteric cryptosporidiosis.
Nat Microbiol, 9, 2024
7TIA
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BU of 7tia by Molmil
Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-14
Descriptor: 3C-like proteinase nsp5, THIOCYANATE ION, benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Authors:Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R.
Deposit date:2022-01-13
Release date:2022-05-04
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
7TIX
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BU of 7tix by Molmil
Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB56
Descriptor: 3C-like proteinase nsp5, MAGNESIUM ION, N~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Authors:Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R.
Deposit date:2022-01-14
Release date:2022-05-04
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
7TJ0
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BU of 7tj0 by Molmil
Crystal structure of SARS-CoV-2 3CL in complex with inhibitor SL-4-241
Descriptor: (1S,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ACETATE ION
Authors:Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R.
Deposit date:2022-01-14
Release date:2022-05-04
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
3MDY
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BU of 3mdy by Molmil
Crystal structure of the cytoplasmic domain of the bone morphogenetic protein receptor type-1B (BMPR1B) in complex with FKBP12 and LDN-193189
Descriptor: 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Bone morphogenetic protein receptor type-1B, Peptidyl-prolyl cis-trans isomerase FKBP1A
Authors:Chaikuad, A, Sanvitale, C, Mahajan, P, Daga, N, Cooper, C, Krojer, T, Alfano, I, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2010-03-31
Release date:2010-05-19
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal structure of the cytoplasmic domain of the bone morphogenetic protein receptor type-1B (BMPR1B) in complex with FKBP12 and LDN-193189
To be Published
8S7J
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BU of 8s7j by Molmil
Coxsackievirus A9 bound with compound 20 (CL300)
Descriptor: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ...
Authors:Plavec, Z, Butcher, S.J, Mitchell, C, Buckner, C.
Deposit date:2024-03-01
Release date:2024-10-02
Last modified:2024-10-23
Method:ELECTRON MICROSCOPY (2.26 Å)
Cite:SAR Analysis of Novel Coxsackie virus A9 Capsid Binders.
J.Med.Chem., 67, 2024
8GY0
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BU of 8gy0 by Molmil
Agrocybe pediades linalool sunthase (Ap.LS)
Descriptor: Terpene synthase
Authors:Rehka, T, Sharma, D, Lin, F, Lim, C, Choong, Y.K, Chacko, J, Zhang, C.
Deposit date:2022-09-21
Release date:2023-04-12
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.988 Å)
Cite:Structural Understanding of Fungal Terpene Synthases for the Formation of Linear or Cyclic Terpene Products.
Acs Catalysis, 13, 2023
7SX3
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BU of 7sx3 by Molmil
Human NALCN-FAM155A-UNC79-UNC80 channelosome with CaM bound, conformation 1/2
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-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Kschonsak, M, Chua, H.C, Weidling, C, Chakouri, N, Noland, C.L, Schott, K, Chang, T, Tam, C, Patel, N, Arthur, C.P, Leitner, A, Ben-Johny, M, Ciferri, C, Pless, S.A, Payandeh, J.
Deposit date:2021-11-22
Release date:2021-12-29
Last modified:2024-10-09
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural architecture of the human NALCN channelosome.
Nature, 603, 2022
7SX4
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Human NALCN-FAM155A-UNC79-UNC80 channelosome with CaM bound, conformation 2/2
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-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Kschonsak, M, Chua, H.C, Weidling, C, Chakouri, N, Noland, C.L, Schott, K, Chang, T, Tam, C, Patel, N, Arthur, C.P, Leitner, A, Ben-Johny, M, Ciferri, C, Pless, S.A, Payandeh, J.
Deposit date:2021-11-22
Release date:2021-12-29
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Structural architecture of the human NALCN channelosome.
Nature, 603, 2022
8TJF
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BU of 8tjf by Molmil
monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the CH1-CL interface
Descriptor: Fab Lambda light chain, IgG1 Fab heavy chain
Authors:Oganesyan, V.Y, van Dyk, N, Mazor, Y, Chiang, C.
Deposit date:2023-07-21
Release date:2023-11-22
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Robust production of monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the C H 1-C lambda interface.
Mabs, 15, 2023

239149

数据于2025-07-23公开中

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