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PDB: 245663 results Info pages Status search Chemie search BIRD

PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 230)
Descriptor:	1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION
Authors:	Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:	2017-02-07
Release date:	2017-03-29
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.69 Å)
Cite:	A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017

7H76

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z198194396 (CHIKV_MacB-x0543)
Descriptor:	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(furan-2-carbonyl)piperazine-1-carboxamide, CHLORIDE ION, ...
Authors:	Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:	2024-04-26
Release date:	2024-05-29
Method:	X-RAY DIFFRACTION (1.4 Å)
Cite:	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published

5PVV

PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 246)
Descriptor:	1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION
Authors:	Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:	2017-02-07
Release date:	2017-03-29
Last modified:	2024-03-06
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017

5F2E

Crystal Structure of small molecule ARS-853 covalently bound to K-Ras G12C
Descriptor:	1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one, GLYCEROL, GLYCINE, ...
Authors:	Patricelli, M.P, Janes, M.R, Li, L.-S, Hansen, R, Peters, U, Kessler, L.V, Chen, Y, Kucharski, J.M, Feng, J, Ely, T, Chen, J.H, Firdaus, S.J, Babbar, A, Ren, P, Liu, Y.
Deposit date:	2015-12-01
Release date:	2016-01-13
Last modified:	2024-11-20
Method:	X-RAY DIFFRACTION (1.4 Å)
Cite:	Selective Inhibition of Oncogenic KRAS Output with Small Molecules Targeting the Inactive State. Cancer Discov, 6, 2016

5SFN

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c(cccc1)n(C)c(n2)CCNC(c4c(C(=O)N3CCC3)cnn4C)=O, micromolar IC50=0.01602
Descriptor:	4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ...
Authors:	Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:	2022-01-21
Release date:	2022-10-12
Last modified:	2024-10-16
Method:	X-RAY DIFFRACTION (2.02 Å)
Cite:	A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022

7H8E

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z303754556 (CHIKV_MacB-x1182)
Descriptor:	(3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
Authors:	Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:	2024-04-26
Release date:	2024-05-29
Method:	X-RAY DIFFRACTION (1.52 Å)
Cite:	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published

3HKL

Crystal Structure of the Frizzled-like Cysteine-rich Domain of MuSK
Descriptor:	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Muscle, skeletal receptor tyrosine protein kinase
Authors:	Stiegler, A.L, Hubbard, S.R.
Deposit date:	2009-05-24
Release date:	2009-08-25
Last modified:	2024-10-30
Method:	X-RAY DIFFRACTION (2.1 Å)
Cite:	Crystal structure of the frizzled-like cysteine-rich domain of the receptor tyrosine kinase MuSK. J.Mol.Biol., 393, 2009

6DIQ

Crystal structure of HCV NS3/4A protease in complex with P4-P5-1 (WK-23)
Descriptor:	GLYCEROL, NS3 protease, SULFATE ION, ...
Authors:	Matthew, A.N, Schiffer, C.A.
Deposit date:	2018-05-23
Release date:	2019-07-31
Last modified:	2023-10-11
Method:	X-RAY DIFFRACTION (1.579 Å)
Cite:	Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published

5SEL

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c3(c(C(Nc1cc(nn1C)c2ncccc2)=O)n(nc3)C)C(=O)N4CCC4, micromolar IC50=0.00796
Descriptor:	4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ...
Authors:	Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:	2022-01-21
Release date:	2022-10-12
Last modified:	2024-10-16
Method:	X-RAY DIFFRACTION (2.2 Å)
Cite:	A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022

4ER1

THE ACTIVE SITE OF ASPARTIC PROTEINASES
Descriptor:	ENDOTHIAPEPSIN, N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-y l)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide
Authors:	Quail, J.W, Cooper, J.B, Szelke, M, Blundell, T.L.
Deposit date:	1990-10-14
Release date:	1991-01-15
Last modified:	2024-11-20
Method:	X-RAY DIFFRACTION (2 Å)
Cite:	The active site of aspartic proteinases FEBS Lett., 174, 1984

7H7M

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z905065822 (CHIKV_MacB-x0888)
Descriptor:	(5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione, (5S)-1,3,7-triazaspiro[4.5]decane-2,4-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:	Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:	2024-04-26
Release date:	2024-05-29
Method:	X-RAY DIFFRACTION (1.49 Å)
Cite:	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published

3L9V

Crystal Structure of Salmonella enterica serovar Typhimurium SrgA
Descriptor:	3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, HEXAETHYLENE GLYCOL, O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL, ...
Authors:	Heras, B, Jarrott, R, Shouldice, S.R, Guncar, G.
Deposit date:	2010-01-05
Release date:	2010-03-09
Last modified:	2024-10-16
Method:	X-RAY DIFFRACTION (2.151 Å)
Cite:	Structural and functional characterization of three DsbA paralogues from Salmonella enterica serovar typhimurium J.Biol.Chem., 285, 2010

1VKF

CRYSTAL STRUCTURE OF A GLYCEROL UPTAKE OPERON ANTITERMINATOR-RELATED PROTEIN (TM1436) FROM THERMOTOGA MARITIMA MSB8 AT 1.65 A RESOLUTION
Descriptor:	CITRIC ACID, PHOSPHATE ION, glycerol uptake operon antiterminator-related protein
Authors:	Joint Center for Structural Genomics (JCSG)
Deposit date:	2004-05-13
Release date:	2004-05-25
Last modified:	2024-10-30
Method:	X-RAY DIFFRACTION (1.65 Å)
Cite:	Crystal structure of Glycerol uptake operon antiterminator-related protein (TM1436) from Thermotoga maritima at 1.65 A resolution To be published

1QJ7

Novel Covalent Active Site Thrombin Inhibitors
Descriptor:	6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN
Authors:	Jhoti, H, Cleasby, A.
Deposit date:	1999-06-22
Release date:	2000-06-22
Last modified:	2024-11-06
Method:	X-RAY DIFFRACTION (2.2 Å)
Cite:	Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template Biochemistry, 38, 1999

4MPP

Crystal Structure of Benzoylformate Decarboxylase Mutant H281Y/T377P/F397T/A460I
Descriptor:	2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Benzoylformate decarboxylase, CALCIUM ION, ...
Authors:	Andrews, F.H, McLeish, M.J.
Deposit date:	2013-09-13
Release date:	2015-03-18
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.501 Å)
Cite:	A pseudo study of thiamin diphosphate-dependent decarboxylases To be Published

5SJR

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(c1ccc(cc1)c2ccccc2OCC)nc3ccc(cc3c4N[C@@H](C(O)=O)C)F)C#N, micromolar IC50=0.0015665
Descriptor:	CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ...
Authors:	Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
Deposit date:	2022-02-01
Release date:	2022-10-12
Last modified:	2024-10-16
Method:	X-RAY DIFFRACTION (2.1 Å)
Cite:	Crystal Structure of a human phosphodiesterase 10 complex To be published

7H6U

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1216833237 (CHIKV_MacB-x0353)
Descriptor:	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:	Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:	2024-04-26
Release date:	2024-05-29
Method:	X-RAY DIFFRACTION (1.48 Å)
Cite:	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published

7H6M

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079168976 (CHIKV_MacB-x0294)
Descriptor:	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:	Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:	2024-04-26
Release date:	2024-05-29
Method:	X-RAY DIFFRACTION (1.39 Å)
Cite:	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published

9CLX

Angiotensin I converting enzyme full-length dimer
Descriptor:	2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ...
Authors:	Mancl, J.M, Tang, W.J.
Deposit date:	2024-07-12
Release date:	2025-06-18
Last modified:	2025-10-08
Method:	ELECTRON MICROSCOPY (3.65 Å)
Cite:	Dimerization and dynamics of human angiotensin-I converting enzyme revealed by cryo-EM and MD simulations. Elife, 14, 2025

7H79

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586974 (CHIKV_MacB-x0585)
Descriptor:	(3-fluorophenyl)(piperazin-1-yl)methanone, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
Authors:	Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:	2024-04-26
Release date:	2024-05-29
Method:	X-RAY DIFFRACTION (1.39 Å)
Cite:	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published

5SE7

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(c(c(C(=O)N1CCC1)cn2)C(Nc4cc3nc(nn3cc4)c5ccccc5)=O)C, micromolar IC50=0.00054035
Descriptor:	4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ...
Authors:	Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
Deposit date:	2022-01-21
Release date:	2022-10-12
Last modified:	2024-10-16
Method:	X-RAY DIFFRACTION (2.17 Å)
Cite:	A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022

4EG7

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1331
Descriptor:	DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ...
Authors:	Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J.
Deposit date:	2012-03-30
Release date:	2012-09-12
Last modified:	2024-11-06
Method:	X-RAY DIFFRACTION (2.747 Å)
Cite:	Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012

7H9H

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z55692894 (CHIKV_MacB-x1444)
Descriptor:	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-methyl-1~{H}-benzimidazole, CHLORIDE ION, ...
Authors:	Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:	2024-04-26
Release date:	2024-05-29
Method:	X-RAY DIFFRACTION (1.54 Å)
Cite:	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published

7H6O

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1102357527 (CHIKV_MacB-x0300)
Descriptor:	CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide, ...
Authors:	Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
Deposit date:	2024-04-26
Release date:	2024-05-29
Method:	X-RAY DIFFRACTION (1.42 Å)
Cite:	Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain To Be Published

5CBL

Crystal structure of the C-terminal domain of human galectin-4 with lactose
Descriptor:	GLYCEROL, Galectin-4, SULFATE ION, ...
Authors:	Rustiguel, J.K, Nonato, M.C.
Deposit date:	2015-07-01
Release date:	2015-11-04
Last modified:	2024-12-25
Method:	X-RAY DIFFRACTION (1.781 Å)
Cite:	Recombinant expression, purification and preliminary biophysical and structural studies of C-terminal carbohydrate recognition domain from human galectin-4. Protein Expr.Purif., 118, 2015

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Total results:	245663
Displayed results:	25
Sorted by:	Hit score (from highest)
Query:	{{{1}}}