5NHF
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2017-05-10 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHJ
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHP
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-22 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHL
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHH
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHO
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-22 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHV
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-22 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NGU
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-20 | Release date: | 2017-04-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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1FOD
| STRUCTURE OF A MAJOR IMMUNOGENIC SITE ON FOOT-AND-MOUTH DISEASE VIRUS | Descriptor: | FOOT AND MOUTH DISEASE VIRUS | Authors: | Logan, D.T, Lea, S, Lewis, R, Stuart, D, Fry, E. | Deposit date: | 1993-10-27 | Release date: | 1994-01-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of a major immunogenic site on foot-and-mouth disease virus. Nature, 362, 1993
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4XMO
| Crystal structure of c-Met in complex with (R)-5-(8-fluoro-3-(1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole | Descriptor: | 6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline, Hepatocyte growth factor receptor | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2015-01-14 | Release date: | 2015-03-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Potent and Selective 8-Fluorotriazolopyridine c-Met Inhibitors. J.Med.Chem., 58, 2015
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4XYF
| Crystal structure of c-Met in complex with (S)-5-(8-fluoro-3-(1-(3-(2-methoxyethoxy)quinolin-6-yl)ethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole | Descriptor: | 6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline, Hepatocyte growth factor receptor | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2015-02-02 | Release date: | 2015-03-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of Potent and Selective 8-Fluorotriazolopyridine c-Met Inhibitors. J.Med.Chem., 58, 2015
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4H8W
| Crystal structure of non-neutralizing and ADCC-potent antibody N5-i5 in complex with HIV-1 clade A/E gp120 and sCD4. | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, FAB HEAVY CHAIN OF ADCC AND NON-NEUTRALIZING ANTI-HIV-1 ANTIBODY N5-I5, ... | Authors: | Tolbert, W.D, Acharya, P, Kwong, P.D, Pazgier, M. | Deposit date: | 2012-09-24 | Release date: | 2014-04-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural Definition of an Antibody-Dependent Cellular Cytotoxicity Response Implicated in Reduced Risk for HIV-1 Infection. J.Virol., 88, 2014
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3TNM
| Crystal structure of A32 Fab, an ADCC mediating anti-HIV-1 antibody | Descriptor: | ACETATE ION, CHLORIDE ION, Fab heavy chain of human anti-HIV-1 Env antibody A32, ... | Authors: | Wu, X, Pazgier, M. | Deposit date: | 2011-09-01 | Release date: | 2012-09-26 | Last modified: | 2021-04-21 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Diverse specificity and effector function among human antibodies to HIV-1 envelope glycoprotein epitopes exposed by CD4 binding. Proc.Natl.Acad.Sci.USA, 110, 2013
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4R4N
| Crystal structure of the anti-hiv-1 antibody 2.2c in complex with hiv-1 93ug037 gp120 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody 2.2c LIGHT CHAIN, Antibody 2.2c heavy CHAIN, ... | Authors: | Acharya, P, Louder, R, Kwong, P.D. | Deposit date: | 2014-08-19 | Release date: | 2014-11-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.56 Å) | Cite: | Structural Definition of an Antibody-Dependent Cellular Cytotoxicity Response Implicated in Reduced Risk for HIV-1 Infection. J.Virol., 88, 2014
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4R4H
| Crystal structure of non-neutralizing, A32-like antibody 2.2c in complex with HIV-1 Env gp120 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody 2.2c, Heavy chain, ... | Authors: | Mclellan, J, Acharya, P, Huang, C.-C, Kwong, P.D. | Deposit date: | 2014-08-19 | Release date: | 2014-09-17 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (4.28 Å) | Cite: | Structural Definition of an Antibody-Dependent Cellular Cytotoxicity Response Implicated in Reduced Risk for HIV-1 Infection. J.Virol., 88, 2014
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4R4F
| Crystal structure of non-neutralizing, A32-like antibody 2.2c in complex with HIV-1 YU2 gp120 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody 2.2c LIGHT CHAIN, ... | Authors: | Acharya, P, Kwong, P.D. | Deposit date: | 2014-08-19 | Release date: | 2014-09-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.514 Å) | Cite: | Structural Definition of an Antibody-Dependent Cellular Cytotoxicity Response Implicated in Reduced Risk for HIV-1 Infection. J.Virol., 88, 2014
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4R4B
| Crystal structure of the anti-hiv-1 antibody 2.2c | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FAB 2.2C HEAVY CHAIN, FAB 2.2C LIGHT CHAIN, ... | Authors: | McLellan, J.S, Acharya, P, Huang, C.-C, Robinson, J, Kwong, P.D. | Deposit date: | 2014-08-19 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.199 Å) | Cite: | Structural Definition of an Antibody-Dependent Cellular Cytotoxicity Response Implicated in Reduced Risk for HIV-1 Infection. J.Virol., 88, 2014
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5T90
| Structural mechanisms for alpha-conotoxin selectivity at the human alpha3beta4 nicotinic acetylcholine receptor | Descriptor: | Acetylcholine-binding protein, LsIA | Authors: | Abraham, N, Healy, M, Ragnarsson, L, Brust, A, Alewood, P, Lewis, R. | Deposit date: | 2016-09-08 | Release date: | 2017-04-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural mechanisms for alpha-conotoxin activity at the human alpha 3 beta 4 nicotinic acetylcholine receptor. Sci Rep, 7, 2017
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8BJ5
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8BK1
| Mutant Imine Reductase IR007-143 from Amycolatopsis azurea, E120A, M197W, M206S, A213P, D238G, I240L | Descriptor: | Mutant Imine Reductase IR007-143 from Amycolatopsis azurea, E120A, M197W, ... | Authors: | Gilio, A.K, Grogan, G.J. | Deposit date: | 2022-11-08 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Engineering of a Reductive Aminase to Enable the Synthesis of a Key Intermediate to a CDK 2/4/6 Inhibitor Acs Catalysis, 13, 2023
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4RFE
| Crystal structure of ADCC-potent ANTI-HIV-1 Rhesus macaque antibody JR4 Fab | Descriptor: | CHLORIDE ION, Fab heavy chain of ADCC-potent anti-HIV-1 antibody JR4, Fab light chain of ADCC-potent anti-HIV-1 antibody JR4, ... | Authors: | Wu, X, Gohain, N, Tolbert, W.D, Pazgier, M. | Deposit date: | 2014-09-25 | Release date: | 2015-07-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Cocrystal Structures of Antibody N60-i3 and Antibody JR4 in Complex with gp120 Define More Cluster A Epitopes Involved in Effective Antibody-Dependent Effector Function against HIV-1. J.Virol., 89, 2015
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4RFO
| Crystal structure of the ADCC-Potent Antibody N60-I3 Fab in complex with HIV-1 Clade A/E gp120 and M48u1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 clade A/E gp120, N60-i3 Fab heavy chain, ... | Authors: | Tolbert, W.D, Gohain, N, Pazgier, M. | Deposit date: | 2014-09-26 | Release date: | 2015-07-15 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Cocrystal Structures of Antibody N60-i3 and Antibody JR4 in Complex with gp120 Define More Cluster A Epitopes Involved in Effective Antibody-Dependent Effector Function against HIV-1. J.Virol., 89, 2015
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4RFN
| Crystal structure of ADCC-potent Rhesus macaque ANTIBODY JR4 in complex with HIV-1 CLADE A/E GP120 and M48 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FAB HEAVY CHAIN OF ADCC ANTI-HIV-1 ANTIBODY JR4, FAB LIGHT CHAIN OF ADCC ANTI-HIV-1 ANTIBODY JR4, ... | Authors: | Gohain, N, Tolbert, W.D, Pazgier, M. | Deposit date: | 2014-09-26 | Release date: | 2015-07-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Cocrystal Structures of Antibody N60-i3 and Antibody JR4 in Complex with gp120 Define More Cluster A Epitopes Involved in Effective Antibody-Dependent Effector Function against HIV-1. J.Virol., 89, 2015
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6SLG
| HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | Descriptor: | (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ... | Authors: | Breed, J, Phillips, C. | Deposit date: | 2019-08-19 | Release date: | 2019-11-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC). J.Med.Chem., 62, 2019
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8A3X
| Imine Reductase from Ensifer adhaerens in complex with NADP+ | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NAD_binding_2 domain-containing protein, POTASSIUM ION | Authors: | Gilio, A.K, Grogan, G. | Deposit date: | 2022-06-09 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | A Reductive Aminase Switches to Imine Reductase Mode for a Bulky Amine Substrate. Acs Catalysis, 13, 2023
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