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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
5LA0
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BU of 5la0 by Molmil
The mechanism by which arabinoxylanases can recognise highly decorated xylans
Descriptor: CALCIUM ION, Carbohydrate binding family 6, SULFATE ION, ...
Authors:Basle, A, Labourel, A, Cuskin, F, Jackson, A, Crouch, L, Rogowski, A, Gilbert, A.
Deposit date:2016-06-13
Release date:2016-08-31
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The Mechanism by Which Arabinoxylanases Can Recognize Highly Decorated Xylans.
J.Biol.Chem., 291, 2016
6ZUC
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BU of 6zuc by Molmil
X-RAY CRYSTAL STRUCTURE OF THE CsPYL1-Lig1-HAB1 TERNARY COMPLEX
Descriptor: 1,4-dimethyl-2-oxidanylidene-~{N}-(phenylmethyl)quinoline-6-sulfonamide, CHLORIDE ION, CSPYL1, ...
Authors:Albert, A, Infantes, L, Benavente, J.L.
Deposit date:2020-07-22
Release date:2021-08-04
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Structure-guided engineering of a receptor-agonist pair for inducible activation of the ABA adaptive response to drought.
Sci Adv, 9, 2023
5XER
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BU of 5xer by Molmil
TK9 NMR structure in DPC micelle
Descriptor: THR-VAL-TYR-VAL-TYR-SER-ARG-VAL-LYS
Authors:Ghosh, A, Bhunia, A.
Deposit date:2017-04-05
Release date:2018-04-18
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural insights of a self-assembling 9-residue peptide from the C-terminal tail of the SARS corona virus E-protein in DPC and SDS micelles: A combined high and low resolution spectroscopic study.
Biochim Biophys Acta Biomembr, 1860, 2018
5Y8O
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BU of 5y8o by Molmil
Mycobacterium tuberculosis 3-Hydroxyisobutyrate dehydrogenase (MtHIBADH) + NAD + 3-Hydroxy propionate (3-HP)
Descriptor: (2~{S})-2-methylpentanedioic acid, 3-HYDROXY-PROPANOIC ACID, ACRYLIC ACID, ...
Authors:Srikalaivani, R, Singh, A, Surolia, A, Vijayan, M.
Deposit date:2017-08-21
Release date:2018-07-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structure, interactions and action ofMycobacterium tuberculosis3-hydroxyisobutyric acid dehydrogenase.
Biochem. J., 475, 2018
5Y8I
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BU of 5y8i by Molmil
Mycobacterium tuberculosis 3-Hydroxyisobutyrate dehydrogenase (MtHIBADH) + (S)-3-hydroxyisobutyrate (S-HIBA)
Descriptor: (2S)-2-methyl-3-oxidanyl-propanoic acid, (2~{S})-2-methylpentanedioic acid, GLYCEROL, ...
Authors:Srikalaivani, R, Singh, A, Surolia, A, Vijayan, M.
Deposit date:2017-08-21
Release date:2018-07-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Structure, interactions and action ofMycobacterium tuberculosis3-hydroxyisobutyric acid dehydrogenase.
Biochem. J., 475, 2018
6AGT
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BU of 6agt by Molmil
Crystal structure of PfKRS complexed with chromone inhibitor
Descriptor: COBALT (II) ION, FORMIC ACID, LYSINE, ...
Authors:Yogavel, M, Sharma, A, Sharma, A, Baragana, B, Walpole, C.
Deposit date:2018-08-14
Release date:2019-03-13
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.953 Å)
Cite:Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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
7A6V
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BU of 7a6v by Molmil
Human Carbonic Anhydrase II in complex with 4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide
Descriptor: 4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Angeli, A, Ferraroni, M.
Deposit date:2020-08-26
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Calixarenes Incorporating Sulfonamide Moieties: Versatile Ligands for Carbonic Anhydrases Inhibition.
Chemistry, 28, 2022
5Y8P
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BU of 5y8p by Molmil
Mycobacterium tuberculosis 3-Hydroxyisobutyrate dehydrogenase (MtHIBADH) + 3-Hydroxy propionate (3-HP)
Descriptor: (2~{S})-2-methylpentanedioic acid, 3-HYDROXY-PROPANOIC ACID, ACRYLIC ACID, ...
Authors:Srikalaivani, R, Singh, A, Surolia, A, Vijayan, M.
Deposit date:2017-08-21
Release date:2018-07-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure, interactions and action ofMycobacterium tuberculosis3-hydroxyisobutyric acid dehydrogenase.
Biochem. J., 475, 2018
7YYF
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BU of 7yyf by Molmil
Orthorombic crystal structure of YTHDF1 YTH domain (G459N mutant) form II
Descriptor: YTH domain-containing family protein 1
Authors:Dalle Vedove, A, Cazzanelli, G, Lolli, G.
Deposit date:2022-02-17
Release date:2023-03-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Pliability in the m 6 A-Binding Region Extends Druggability of YTH Domains.
J.Chem.Inf.Model., 2024
7YYJ
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BU of 7yyj by Molmil
Tetragonal crystal structure of YTHDF1 YTH domain (544AVV546 mutant)
Descriptor: 1,2-ETHANEDIOL, THIOCYANATE ION, YTH domain-containing family protein 1
Authors:Dalle Vedove, A, Cazzanelli, G, Lolli, G.
Deposit date:2022-02-18
Release date:2023-03-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pliability in the m 6 A-Binding Region Extends Druggability of YTH Domains.
J.Chem.Inf.Model., 2024
7YZ8
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BU of 7yz8 by Molmil
Triclinic crystal structure of YTHDF1 YTH domain (544AVV546 mutant)
Descriptor: THIOCYANATE ION, YTH domain-containing family protein 1
Authors:Dalle Vedove, A, Cazzanelli, G, Lolli, G.
Deposit date:2022-02-19
Release date:2023-03-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Pliability in the m 6 A-Binding Region Extends Druggability of YTH Domains.
J.Chem.Inf.Model., 2024
6IEM
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BU of 6iem by Molmil
Argininosuccinate lyase from Mycobacterium tuberculosis
Descriptor: 1,2-ETHANEDIOL, 3,6,9,12,15-PENTAOXAHEPTADECANE, Argininosuccinate lyase, ...
Authors:Paul, A, Mishra, A, Surolia, A, Vijayan, M.
Deposit date:2018-09-14
Release date:2019-02-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural studies on M. tuberculosis argininosuccinate lyase and its liganded complex: Insights into catalytic mechanism.
IUBMB Life, 71, 2019
7YYE
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BU of 7yye by Molmil
Orthorombic crystal structure of YTHDF1 YTH domain (G459N mutant) form I
Descriptor: 1,2-ETHANEDIOL, MALONIC ACID, YTH domain-containing family protein 1
Authors:Dalle Vedove, A, Cazzanelli, G, Lolli, G.
Deposit date:2022-02-17
Release date:2023-03-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Pliability in the m 6 A-Binding Region Extends Druggability of YTH Domains.
J.Chem.Inf.Model., 2024
5Y8K
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BU of 5y8k by Molmil
Mycobacterium tuberculosis 3-Hydroxyisobutyrate dehydrogenase (MtHIBADH) + L-serine
Descriptor: (2~{S})-2-methylpentanedioic acid, ACRYLIC ACID, GLYCEROL, ...
Authors:Srikalaivani, R, Singh, A, Surolia, A, Vijayan, M.
Deposit date:2017-08-21
Release date:2018-07-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Structure, interactions and action ofMycobacterium tuberculosis3-hydroxyisobutyric acid dehydrogenase.
Biochem. J., 475, 2018
5F13
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BU of 5f13 by Molmil
Structure of Mn bound DUF89 from Saccharomyces cerevisiae
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, MANGANESE (II) ION, ...
Authors:Nocek, B, Skarina, T, Joachimiak, A, Savchenko, A, Yakunin, A.
Deposit date:2015-11-30
Release date:2016-03-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.393 Å)
Cite:A family of metal-dependent phosphatases implicated in metabolite damage-control.
Nat.Chem.Biol., 12, 2016
3IHI
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BU of 3ihi by Molmil
Crystal structure of mouse thymidylate synthase
Descriptor: SULFATE ION, Thymidylate synthase
Authors:Dowiercial, A, Jarmula, A, Rypniewski, W.R, Sokolowska, M, Fraczyk, T, Ciesla, J, Rode, W.
Deposit date:2009-07-30
Release date:2010-02-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Mouse thymidylate synthase does not show the inactive conformation, observed for the human enzyme
Struct Chem, 2016
7Z58
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BU of 7z58 by Molmil
Crystal structure of human Cathepsin L in complex with covalently bound Calpeptin
Descriptor: 1,2-ETHANEDIOL, Calpeptin, Cathepsin L, ...
Authors:Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
Deposit date:2022-03-08
Release date:2023-03-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
7Z3T
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BU of 7z3t by Molmil
Crystal structure of apo human Cathepsin L
Descriptor: 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ...
Authors:Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
Deposit date:2022-03-02
Release date:2023-03-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
5Y8M
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BU of 5y8m by Molmil
Mycobacterium tuberculosis 3-Hydroxyisobutyrate dehydrogenase (MtHIBADH) + NAD + (R)-3-hydroxyisobutyrate (R-HIBA)
Descriptor: (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID, (2~{S})-2-methylpentanedioic acid, ACRYLIC ACID, ...
Authors:Srikalaivani, R, Singh, A, Surolia, A, Vijayan, M.
Deposit date:2017-08-21
Release date:2018-07-11
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Structure, interactions and action ofMycobacterium tuberculosis3-hydroxyisobutyric acid dehydrogenase.
Biochem. J., 475, 2018
5IKC
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BU of 5ikc by Molmil
X-RAY STRUCTURE OF THE N-TERMINAL DOMAIN OF HUMAN DOUBLECORTIN in complex with FAB
Descriptor: CHLORIDE ION, Ighg protein, MAb 6H10 light chain, ...
Authors:Ruf, A, Stihle, M, Benz, J, Thoma, R, Rudolph, M.G.
Deposit date:2016-03-03
Release date:2016-05-18
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Crystal Structures of the Human Doublecortin C- and N-terminal Domains in Complex with Specific Antibodies.
J.Biol.Chem., 291, 2016
5Y8G
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BU of 5y8g by Molmil
Mycobacterium tuberculosis 3-Hydroxyisobutyrate Dehydrogenase (MtHIBADH)
Descriptor: (2~{S})-2-methylpentanedioic acid, ACRYLIC ACID, GLYCEROL, ...
Authors:Srikalaivani, R, Singh, A, Surolia, A, Vijayan, M.
Deposit date:2017-08-21
Release date:2018-07-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structure, interactions and action ofMycobacterium tuberculosis3-hydroxyisobutyric acid dehydrogenase.
Biochem. J., 475, 2018
5YFM
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BU of 5yfm by Molmil
Human isocitrate dehydrogenase 1 bound with NADP
Descriptor: Isocitrate dehydrogenase [NADP] cytoplasmic, MAGNESIUM ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Nordlund, P, Chen, D, Jansson, A, Larsson, A.
Deposit date:2017-09-21
Release date:2017-10-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Human isocitrate dehydrogenase 1 bound with NADP
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