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3UGI
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BU of 3ugi by Molmil
Structural and functional characterization of an anesthetic binding site in the second cysteine-rich domain of protein kinase C delta
Descriptor: (methoxymethyl)cyclopropane, PHOSPHATE ION, Protein kinase C delta type, ...
Authors:Shanmugasundararaj, S, Stehle, T, Miller, K.W.
Deposit date:2011-11-02
Release date:2012-12-12
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.361 Å)
Cite:Structural and Functional Characterization of an Anesthetic Binding Site in the Second Cysteine-Rich Domain of Protein Kinase Cdelta
Biophys.J., 103, 2012
6C0S
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BU of 6c0s by Molmil
Factor XIA in complex with the inhibitor methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2- (1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl) carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2018-01-02
Release date:2018-03-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Pyridazine and pyridazinone derivatives as potent and selective factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
6TCY
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BU of 6tcy by Molmil
X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with a inhibitor SS555
Descriptor: 1,2-ETHANEDIOL, 2-METHOXYETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ...
Authors:Stransky, J, Barinka, C.
Deposit date:2019-11-06
Release date:2020-11-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Rational Design of Suprastat: A Novel Selective Histone Deacetylase 6 Inhibitor with the Ability to Potentiate Immunotherapy in Melanoma Models.
J.Med.Chem., 63, 2020
5Q0D
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BU of 5q0d by Molmil
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
5Q0F
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BU of 5q0f by Molmil
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
8K0D
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BU of 8k0d by Molmil
Cryo-EM structure of conformation 2 of complex of Nipah virus attachment G with 1E5 neutralizing antibody
Descriptor: Glycoprotein G, The heavy chain of 1E5, The light chain of 1E5
Authors:Sun, M.
Deposit date:2023-07-08
Release date:2024-05-01
Last modified:2024-06-05
Method:ELECTRON MICROSCOPY (2.94 Å)
Cite:A potent Henipavirus cross-neutralizing antibody reveals a dynamic fusion-triggering pattern of the G-tetramer.
Nat Commun, 15, 2024
8K0C
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BU of 8k0c by Molmil
Cryo-EM structure of conformation 1 of complex of Nipah virus attachment glycoprotein G with 1E5 neutralizing antibody
Descriptor: Glycoprotein G, Heavy chain of 1E5 Fab fragments, Light chain of 1E5 Fab fragments
Authors:Sun, M.M.
Deposit date:2023-07-08
Release date:2024-05-01
Last modified:2024-06-05
Method:ELECTRON MICROSCOPY (3.18 Å)
Cite:A potent Henipavirus cross-neutralizing antibody reveals a dynamic fusion-triggering pattern of the G-tetramer.
Nat Commun, 15, 2024
7BQA
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BU of 7bqa by Molmil
Crystal structure of ASFV p35
Descriptor: 60 kDa polyprotein
Authors:Li, G.B, Fu, D, Chen, C, Guo, Y.
Deposit date:2020-03-24
Release date:2020-06-24
Last modified:2021-05-05
Method:X-RAY DIFFRACTION (2.102 Å)
Cite:Crystal structure of the African swine fever virus structural protein p35 reveals its role for core shell assembly.
Protein Cell, 11, 2020
5Q0H
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BU of 5q0h by Molmil
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
5Q0E
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BU of 5q0e by Molmil
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
5Q0G
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BU of 5q0g by Molmil
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
8GPY
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BU of 8gpy by Molmil
Crystal structure of Omicron BA.4/5 RBD in complex with a neutralizing antibody scFv
Descriptor: Spike protein S1, scFv
Authors:Gao, Y.X, Song, Z.D, Wang, W.M, Guo, Y.
Deposit date:2022-08-27
Release date:2023-06-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
8GTQ
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BU of 8gtq by Molmil
cryo-EM structure of Omicron BA.5 S protein in complex with S2L20
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)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Xia, X.Y, Zhang, Y.Y, Chi, X.M, Huang, B.D, Wu, L.S, Zhou, Q.
Deposit date:2022-09-08
Release date:2023-07-12
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Comprehensive structural analysis reveals broad-spectrum neutralizing antibodies against SARS-CoV-2 Omicron variants.
Cell Discov, 9, 2023
8GTP
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BU of 8gtp by Molmil
cryo-EM structure of Omicron BA.5 S protein in complex with XGv289
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ...
Authors:Xia, X.Y, Zhang, Y.Y, Chi, X.M, Huang, B.D, Wu, L.S, Zhou, Q.
Deposit date:2022-09-08
Release date:2023-07-12
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Comprehensive structural analysis reveals broad-spectrum neutralizing antibodies against SARS-CoV-2 Omicron variants.
Cell Discov, 9, 2023
8GTO
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BU of 8gto by Molmil
cryo-EM structure of Omicron BA.5 S protein in complex with XGv282
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ...
Authors:Xia, X.Y, Zhang, Y.Y, Chi, X.M, Huang, B.D, Wu, L.S, Zhou, Q.
Deposit date:2022-09-08
Release date:2023-07-12
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Comprehensive structural analysis reveals broad-spectrum neutralizing antibodies against SARS-CoV-2 Omicron variants.
Cell Discov, 9, 2023
8JNO
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BU of 8jno by Molmil
Crystal structure of cytochrome P450 IkaD from Streptomyces sp. ZJ306, in complex with the substrate 10-epi-deOH-HSAF
Descriptor: (1Z,3E,5S,7S,8R,9S,10S,11R,13R,15R,16S,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Zhang, Y.L, Zhang, L.P, Zhang, C.S.
Deposit date:2023-06-06
Release date:2023-11-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
Angew.Chem.Int.Ed.Engl., 62, 2023
8JOO
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BU of 8joo by Molmil
Crystal structure of cytochrome P450 IkaD from Streptomyces sp. ZJ306, in complex with the substrate ikarugamycin
Descriptor: (1Z,3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(2),3,13,18-tetraene-20,27,28-trione, Cytochrome P450, FORMIC ACID, ...
Authors:Zhang, Y.L, Zhang, L.P, Zhang, C.S.
Deposit date:2023-06-08
Release date:2023-11-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
Angew.Chem.Int.Ed.Engl., 62, 2023
7WWL
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BU of 7wwl by Molmil
S protein of Delta variant in complex with ZWD12
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ...
Authors:Guo, Y.Y, Zhang, Y.Y, Zhou, Q.
Deposit date:2022-02-13
Release date:2022-06-01
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Broadly neutralizing antibodies against Omicron-included SARS-CoV-2 variants induced by vaccination.
Signal Transduct Target Ther, 7, 2022
8JNC
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BU of 8jnc by Molmil
Crystal structure of cytochrome P450 IkaD from Streptomyces sp. ZJ306, in complex with the substrate 10-epi-maltophilin
Descriptor: (1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone, Cytochrome P450, FORMIC ACID, ...
Authors:Zhang, Y.L, Zhang, L.P, Zhang, C.S.
Deposit date:2023-06-06
Release date:2023-11-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
Angew.Chem.Int.Ed.Engl., 62, 2023
7WWM
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BU of 7wwm by Molmil
S protein of Delta variant in complex with ZWC6
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ...
Authors:Guo, Y.Y, Zhang, Y.Y, Zhou, Q.
Deposit date:2022-02-13
Release date:2022-06-01
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Broadly neutralizing antibodies against Omicron-included SARS-CoV-2 variants induced by vaccination.
Signal Transduct Target Ther, 7, 2022
6V5A
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BU of 6v5a by Molmil
Crystal structure of the human BK channel gating ring L390P mutant
Descriptor: CALCIUM ION, Calcium-activated potassium channel subunit alpha-1, SULFATE ION
Authors:Deng, Z, Yuan, P.
Deposit date:2019-12-03
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Coupling of Ca2+and voltage activation in BK channels through the alpha B helix/voltage sensor interface.
Proc.Natl.Acad.Sci.USA, 117, 2020
8JUA
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BU of 8jua by Molmil
Multifunctional cytochrome P450 enzyme IkaD from Streptomyces sp. ZJ306, in complex with epoxyikarugamycin
Descriptor: (1Z,3E,5S,7R,8R,10R,11R,12S,13R,15S,16R,17S,19Z,26S)-11-ethyl-2-hydroxy-10-methyl-22,27-diaza-14 oxahexacyclo[24.2.1.05,17.07,16.013,15.08,12]nonacosa-1(2),3,19-triene-21,28,29-trione, Cytochrome P450, FORMIC ACID, ...
Authors:Zhang, Y.L, Zhang, L.P, Zhang, C.S.
Deposit date:2023-06-26
Release date:2023-11-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.00001121 Å)
Cite:A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
Angew.Chem.Int.Ed.Engl., 62, 2023
8JNQ
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BU of 8jnq by Molmil
Crystal structure of cytochrome P450 CftA from Streptomyces torulosus NRRL B-3889, in complex with a substrate compound c
Descriptor: (1Z,3E,5E,7S,8R,10S,11R,13R,15R,16E,18E,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.09,13.08,15]octacosa-1(2),3,5,16,18-pentaene-20,27,28-trione, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Jiang, P, Zhang, L.P, Zhang, C.S.
Deposit date:2023-06-06
Release date:2023-11-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
Angew.Chem.Int.Ed.Engl., 62, 2023
3I81
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BU of 3i81 by Molmil
Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with BMS-754807 [1-(4-((5-cyclopropyl-1H-pyrazol-3-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)-N-(6-fluoro-3-pyridinyl)-2-methyl-L-prolinamide]
Descriptor: 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli namide, Insulin-like growth factor 1 receptor
Authors:Sack, J.S.
Deposit date:2009-07-09
Release date:2009-12-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of a 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitor (BMS-754807) of insulin-like growth factor receptor (IGF-1R) kinase in clinical development.
J.Med.Chem., 52, 2009
8JNP
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BU of 8jnp by Molmil
Crystal structure of cytochrome P450 CftA from Streptomyces torulosus NRRL B-3889, in complex with the substrate ikarugamycin
Descriptor: (1Z,3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(2),3,13,18-tetraene-20,27,28-trione, Cytochrome P450 CftA, PROTOPORPHYRIN IX CONTAINING FE
Authors:Jiang, P, Zhang, L.P, Zhang, C.S.
Deposit date:2023-06-06
Release date:2023-11-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
Angew.Chem.Int.Ed.Engl., 62, 2023

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