4CD7
| The structure of GH113 beta-mannanase AaManA from Alicyclobacillus acidocaldarius in complex with ManIFG and beta-1,4-mannobiose | Descriptor: | 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ENDO-BETA-1,4-MANNANASE, beta-D-mannopyranose, ... | Authors: | Williams, R.J, Iglesias-Fernandez, J, Stepper, J, Jackson, A, Thompson, A.J, Lowe, E.C, White, J.M, Gilbert, H.J, Rovira, C, Davies, G.J, Williams, S.J. | Deposit date: | 2013-10-30 | Release date: | 2014-04-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate. Angew.Chem.Int.Ed.Engl., 53, 2014
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4CD8
| The structure of GH113 beta-mannanase AaManA from Alicyclobacillus acidocaldarius in complex with ManMIm | Descriptor: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, ENDO-BETA-1,4-MANNANASE, beta-D-mannopyranose | Authors: | Williams, R.J, Iglesias-Fernandez, J, Stepper, J, Jackson, A, Thompson, A.J, Lowe, E.C, White, J.M, Gilbert, H.J, Rovira, C, Davies, G.J, Williams, S.J. | Deposit date: | 2013-10-30 | Release date: | 2014-04-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate. Angew.Chem.Int.Ed.Engl., 53, 2014
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4CD5
| The structure of GH26 beta-mannanase CjMan26C from Cellvibrio japonicus in complex with ManMIm | Descriptor: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, ENDO-1,4-BETA MANNANASE, PUTATIVE, ... | Authors: | Williams, R.J, Iglesias-Fernandez, J, Stepper, J, Jackson, A, Thompson, A.J, Lowe, E.C, White, J.M, Gilbert, H.J, Rovira, C, Davies, G.J, Williams, S.J. | Deposit date: | 2013-10-30 | Release date: | 2014-04-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate. Angew.Chem.Int.Ed.Engl., 53, 2014
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5LA0
| 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
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5LA1
| The mechanism by which arabinoxylanases can recognise highly decorated xylans | Descriptor: | CALCIUM ION, Carbohydrate binding family 6, TRIS-HYDROXYMETHYL-METHYL-AMMONIUM, ... | Authors: | Basle, A, Labourel, A, Cuskin, F, Jackson, A, Crouch, L, Rogowski, A, Gilbert, H. | Deposit date: | 2016-06-13 | Release date: | 2016-08-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Mechanism by Which Arabinoxylanases Can Recognize Highly Decorated Xylans. J.Biol.Chem., 291, 2016
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5LA2
| The mechanism by which arabinoxylanases can recognise highly decorated xylans | Descriptor: | CALCIUM ION, Carbohydrate binding family 6, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-[alpha-L-arabinofuranose-(1-3)]alpha-D-xylopyranose, ... | Authors: | Basle, A, Labourel, A, Cuskin, F, Jackson, A, Crouch, L, Rogowski, A, Gilbert, H. | 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
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3ZXJ
| Engineering the active site of a GH43 glycoside hydrolase generates a biotechnologically significant enzyme that displays both endo- xylanase and exo-arabinofuranosidase activity | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, HIAXHD3, ... | Authors: | McKee, L.S, Pena, M.J, Rogowski, A, Jackson, A, Lewis, R.J, York, W.S, Krogh, K.B.R.M, Vikso-Nielsen, A, Skjot, M, Gilbert, H.J, Marles-Wright, J. | Deposit date: | 2011-08-11 | Release date: | 2012-04-18 | Last modified: | 2012-05-02 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Introducing Endo-Xylanase Activity Into an Exo-Acting Arabinofuranosidase that Targets Side Chains. Proc.Natl.Acad.Sci.USA, 109, 2012
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3ZXK
| Engineering the active site of a GH43 glycoside hydrolase generates a biotechnologically significant enzyme that displays both endo- xylanase and exo-arabinofuranosidase activity | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIAXHD3, alpha-L-arabinofuranose-(1-2)-[beta-D-xylopyranose-(1-4)]beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | Authors: | McKee, L.S, Pena, M.J, Rogowski, A, Jackson, A, Lewis, R.J, York, W.S, Krogh, K.B.R.M, Vikso-Nielsen, A, Skjot, M, Gilbert, H.J, Marles-Wright, J. | Deposit date: | 2011-08-11 | Release date: | 2012-04-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Introducing Endo-Xylanase Activity Into an Exo-Acting Arabinofuranosidase that Targets Side Chains. Proc.Natl.Acad.Sci.USA, 109, 2012
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3ZXL
| Engineering the active site of a GH43 glycoside hydrolase generates a biotechnologically significant enzyme that displays both endo- xylanase and exo-arabinofuranosidase activity | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HIAXHD3 | Authors: | McKee, L.S, Pena, M.J, Rogowski, A, Jackson, A, Lewis, R.J, York, W.S, Krogh, K.B.R.M, Vikso-Nielsen, A, Skjot, M, Gilbert, H.J, Marles-Wright, J. | Deposit date: | 2011-08-11 | Release date: | 2012-04-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.871 Å) | Cite: | Introducing Endo-Xylanase Activity Into an Exo-Acting Arabinofuranosidase that Targets Side Chains. Proc.Natl.Acad.Sci.USA, 109, 2012
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3W5M
| Crystal Structure of Streptomyces avermitilis alpha-L-rhamnosidase | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Putative rhamnosidase | Authors: | Fujimoto, Z, Jackson, A, Michikawa, M, Maehara, T, Momma, M, Henrissat, B.F, Gilbert, H.J, Kaneko, S. | Deposit date: | 2013-01-31 | Release date: | 2013-03-20 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The structure of a Streptomyces avermitilis alpha-L-rhamnosidase reveals a novel carbohydrate-binding module CBM67 within the six-domain arrangement. J.Biol.Chem., 288, 2013
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3W5N
| Crystal Structure of Streptomyces avermitilis alpha-L-rhamnosidase complexed with L-rhamnose | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Putative rhamnosidase, ... | Authors: | Fujimoto, Z, Jackson, A, Michikawa, M, Maehara, T, Momma, M, Henrissat, B.F, Gilbert, H.J, Kaneko, S. | Deposit date: | 2013-01-31 | Release date: | 2013-03-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The structure of a Streptomyces avermitilis alpha-L-rhamnosidase reveals a novel carbohydrate-binding module CBM67 within the six-domain arrangement. J.Biol.Chem., 288, 2013
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4CD4
| The structure of GH26 beta-mannanase CjMan26C from Cellvibrio japonicus in complex with ManIFG | Descriptor: | 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ENDO-1,4-BETA MANNANASE, PUTATIVE, ... | Authors: | Williams, R.J, Iglesias-Fernandez, J, Stepper, J, Jackson, A, Thompson, A.J, Lowe, E.C, White, J.M, Gilbert, H.J, Rovira, C, Davies, G.J, Williams, S.J. | Deposit date: | 2013-10-30 | Release date: | 2014-04-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate. Angew.Chem.Int.Ed.Engl., 53, 2014
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4CD6
| The structure of GH113 beta-mannanase AaManA from Alicyclobacillus acidocaldarius in complex with ManIFG | Descriptor: | 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ENDO-BETA-1,4-MANNANASE, beta-D-mannopyranose | Authors: | Williams, R.J, Iglesias-Fernandez, J, Stepper, J, Jackson, A, Thompson, A.J, Lowe, E.C, White, J.M, Gilbert, H.J, Rovira, C, Davies, G.J, Williams, S.J. | Deposit date: | 2013-10-30 | Release date: | 2014-04-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate. Angew.Chem.Int.Ed.Engl., 53, 2014
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8B78
| KRasG12C ligand complex | Descriptor: | 1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C, Breed, J. | Deposit date: | 2022-09-29 | Release date: | 2023-07-12 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration. J.Med.Chem., 66, 2023
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8B6I
| KRasG12C ligand complex | Descriptor: | 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C, Breed, J. | Deposit date: | 2022-09-27 | Release date: | 2023-07-12 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration. J.Med.Chem., 66, 2023
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7OLX
| MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group | Descriptor: | CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | Deposit date: | 2021-05-20 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy. J.Med.Chem., 64, 2021
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7OLS
| MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group | Descriptor: | 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | Deposit date: | 2021-05-20 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy. J.Med.Chem., 64, 2021
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7OLV
| MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group | Descriptor: | 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | Deposit date: | 2021-05-20 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy. J.Med.Chem., 64, 2021
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6T5V
| KRasG12C ligand complex | Descriptor: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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7O70
| KRasG12C ligand complex | Descriptor: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ... | Authors: | Phillips, C. | Deposit date: | 2021-04-12 | Release date: | 2022-04-20 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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7O83
| KRasG12C ligand complex | Descriptor: | 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C, Breed, J. | Deposit date: | 2021-04-14 | Release date: | 2022-04-20 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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7OO7
| KRasG12C ligand complex | Descriptor: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one, CALCIUM ION, GTPase KRas, ... | Authors: | Phillips, C. | Deposit date: | 2021-05-26 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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5G56
| THE TETRA-MODULAR CELLULOSOMAL ARABINOXYLANASE CtXyl5A STRUCTURE AS REVEALED BY X-RAY CRYSTALLOGRAPHY | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, CARBOHYDRATE BINDING FAMILY 6 | Authors: | Bras, J.L.A, Gilbert, H.J, Ferreira, L.M.A, Fontes, C.M.G.A, Najmudin, S. | Deposit date: | 2016-05-21 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | The Mechanism by which Arabinoxylanases Can Recognise Highly Decorated Xylans. J.Biol.Chem., 291, 2016
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6T5B
| KRasG12C ligand complex | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-15 | Release date: | 2020-02-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6T5U
| KRasG12C ligand complex | Descriptor: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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