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4NUD
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BU of 4nud by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with MS436 inhibitor
Descriptor: 1,2-ETHANEDIOL, 4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide, Bromodomain-containing protein 4
Authors:Plotnikov, A.N, Joshua, J, Zhou, M.-M.
Deposit date:2013-12-03
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structure-Guided Design of Potent Diazobenzene Inhibitors for the BET Bromodomains
J.Med.Chem., 56, 2013
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
6ILP
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BU of 6ilp by Molmil
Cryo-EM structure of full Echovirus 6 particle at PH 7.4
Descriptor: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ...
Authors:Gao, G.F, Liu, S, Zhao, X, Peng, R.
Deposit date:2018-10-19
Release date:2019-05-15
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Human Neonatal Fc Receptor Is the Cellular Uncoating Receptor for Enterovirus B.
Cell, 177, 2019
6ILN
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BU of 6iln by Molmil
Cryo-EM structure of full Echovirus 6 particle at PH 5.5
Descriptor: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ...
Authors:Gao, G.F, Liu, S, Zhao, X, Peng, R.
Deposit date:2018-10-19
Release date:2019-05-15
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Human Neonatal Fc Receptor Is the Cellular Uncoating Receptor for Enterovirus B.
Cell, 177, 2019
4X6M
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BU of 4x6m by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea
Descriptor: 1,2-ETHANEDIOL, 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea, Coagulation factor XI, ...
Authors:Wei, A.
Deposit date:2014-12-08
Release date:2015-02-18
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4X6N
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BU of 4x6n by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea
Descriptor: 1,2-ETHANEDIOL, 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea, Coagulation factor XI, ...
Authors:Wei, A.
Deposit date:2014-12-08
Release date:2015-02-18
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4X6O
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BU of 4x6o by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, light chain, ...
Authors:Wei, A.
Deposit date:2014-12-08
Release date:2015-02-18
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4X6P
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BU of 4x6p by Molmil
FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
Descriptor: (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, ...
Authors:Sheriff, S.
Deposit date:2014-12-08
Release date:2015-02-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4NA8
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BU of 4na8 by Molmil
Factor XIa in complex with the inhibitor 5-aminocarbonyl-2-[3-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1h-quinolin-2-yl]phenyl]benzoic acid
Descriptor: 1,2-ETHANEDIOL, 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid, Coagulation factor XI, ...
Authors:Wei, A.
Deposit date:2013-10-21
Release date:2014-02-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
J.Med.Chem., 57, 2014
1U7O
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BU of 1u7o by Molmil
Magnesium Dependent Phosphatase 1 (MDP-1)
Descriptor: ACETATE ION, magnesium-dependent phosphatase-1
Authors:Peisach, E, Selengut, J.D, Dunaway-Mariano, D, Allen, K.N.
Deposit date:2004-08-04
Release date:2004-10-26
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:X-ray crystal structure of the hypothetical phosphotyrosine phosphatase MDP-1 of the haloacid dehalogenase superfamily
Biochemistry, 43, 2004
6ITX
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BU of 6itx by Molmil
Structure of the C-terminal head domain of the avian adenovirus EDSV fiber
Descriptor: Fiber protein, GLUTAMINE, SULFATE ION
Authors:Wei, Q, Song, Y.
Deposit date:2018-11-26
Release date:2019-10-09
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Unravelling the receptor binding property of egg drop syndrome virus (EDSV) from the crystal structure of EDSV fiber head.
Int.J.Biol.Macromol., 139, 2019
6JDS
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BU of 6jds by Molmil
Crystal structure of truncated PRRSV nsp10 (helicase)
Descriptor: PP1b, ZINC ION
Authors:Tang, C, Chen, Z.
Deposit date:2019-02-02
Release date:2020-02-05
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Helicase of Type 2 Porcine Reproductive and Respiratory Syndrome Virus Strain HV Reveals a Unique Structure.
Viruses, 12, 2020
6JDU
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BU of 6jdu by Molmil
Crystal structure of PRRSV nsp10 (helicase)
Descriptor: CALCIUM ION, PP1b, ZINC ION
Authors:Tang, C, Chen, Z.
Deposit date:2019-02-02
Release date:2020-02-05
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Helicase of Type 2 Porcine Reproductive and Respiratory Syndrome Virus Strain HV Reveals a Unique Structure.
Viruses, 12, 2020
6DNE
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BU of 6dne by Molmil
Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS660
Descriptor: Bromodomain-containing protein 4, N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
Authors:Ren, C, Zhou, M.M.
Deposit date:2018-06-06
Release date:2018-07-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.958 Å)
Cite:Spatially constrained tandem bromodomain inhibition bolsters sustained repression of BRD4 transcriptional activity for TNBC cell growth.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6DJC
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BU of 6djc by Molmil
Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS645
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
Authors:Ren, C, Zhou, M.M.
Deposit date:2018-05-25
Release date:2018-07-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Spatially constrained tandem bromodomain inhibition bolsters sustained repression of BRD4 transcriptional activity for TNBC cell growth.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
4R5Y
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BU of 4r5y by Molmil
The complex structure of Braf V600E kinase domain with a novel Braf inhibitor
Descriptor: 5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one, Serine/threonine-protein kinase B-raf
Authors:Feng, Y, Peng, H, Zhang, Y, Liu, Y, Wei, M.
Deposit date:2014-08-22
Release date:2016-02-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:BGB-283, a Novel RAF Kinase and EGFR Inhibitor, Displays Potent Antitumor Activity in BRAF-Mutated Colorectal Cancers.
Mol.Cancer Ther., 14, 2015
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
6W50
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BU of 6w50 by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2020-03-12
Release date:2020-06-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species.
J.Med.Chem., 63, 2020
5NGH
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BU of 5ngh by Molmil
Structure of Odorant Binding Protein 3 from Giant Panda (Ailuropoda melanoleuca)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Odorant Binding Protein 3
Authors:Cambillau, C, Spinelli, S, Pelosi, P.
Deposit date:2017-03-17
Release date:2017-11-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Reverse chemical ecology: Olfactory proteins from the giant panda and their interactions with putative pheromones and bamboo volatiles.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
4WXI
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BU of 4wxi by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide
Descriptor: 1,2-ETHANEDIOL, COAGULATION FACTOR XI, LIGHT CHAIN, ...
Authors:Wei, A.
Deposit date:2014-11-13
Release date:2015-01-28
Last modified:2018-08-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Pyridine and pyridinone-based factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
5DDW
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BU of 5ddw by Molmil
Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with the PMP external aldimine adduct with Caerulomycin M
Descriptor: CrmG, GLYCEROL, [5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Authors:Xu, J, Feng, Z, Liu, J.
Deposit date:2015-08-25
Release date:2016-08-10
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Biochemical and Structural Insights into the Aminotransferase CrmG in Caerulomycin Biosynthesis
Acs Chem.Biol., 11, 2016
5DDS
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BU of 5dds by Molmil
Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with PLP
Descriptor: ACETIC ACID, CrmG, GLYCEROL, ...
Authors:Xu, J, Feng, Z, Liu, J.
Deposit date:2015-08-25
Release date:2016-08-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Biochemical and Structural Insights into the Aminotransferase CrmG in Caerulomycin Biosynthesis
Acs Chem.Biol., 11, 2016
5DDU
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BU of 5ddu by Molmil
Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with PMP
Descriptor: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, CrmG, GLYCEROL, ...
Authors:Xu, J, Feng, Z, Liu, J.
Deposit date:2015-08-25
Release date:2016-08-10
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Biochemical and Structural Insights into the Aminotransferase CrmG in Caerulomycin Biosynthesis
Acs Chem.Biol., 11, 2016
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
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

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