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7QVJ
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BU of 7qvj by Molmil
ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29
Descriptor: 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol, Estrogen receptor
Authors:Breed, J.
Deposit date:2022-01-21
Release date:2023-02-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
7QVL
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BU of 7qvl by Molmil
OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38
Descriptor: (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid, Estrogen receptor
Authors:Breed, J.
Deposit date:2022-01-21
Release date:2023-02-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
5L6Y
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BU of 5l6y by Molmil
il13 in complex with tralokinumab
Descriptor: FORMIC ACID, Interleukin-13, tralokinumab FAb digest VH, ...
Authors:Breed, J.
Deposit date:2016-06-01
Release date:2016-12-21
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structural Characterisation Reveals Mechanism of IL-13-Neutralising Monoclonal Antibody Tralokinumab as Inhibition of Binding to IL-13R alpha 1 and IL-13R alpha 2.
J. Mol. Biol., 429, 2017
6SLG
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BU of 6slg by Molmil
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:2020-01-08
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
6SQ0
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BU of 6sq0 by Molmil
ERa_L536S (L536S/C381S/C471S,C530S) in complex with a bridged tetracyclic indole (compound 8)
Descriptor: Bridged tetracyclic indole, Estrogen receptor
Authors:Breed, J.
Deposit date:2019-09-03
Release date:2019-10-30
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Building Bridges in a Series of Estrogen Receptor Degraders: An Application of Metathesis in Medicinal Chemistry.
Acs Med.Chem.Lett., 10, 2019
6SUO
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BU of 6suo by Molmil
ERa_L536S (L536S/C381S/C471S,C530S) in complex with a tricyclic indole (compound 6)
Descriptor: (~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid, Estrogen receptor
Authors:Breed, J.
Deposit date:2019-09-16
Release date:2019-10-30
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Building Bridges in a Series of Estrogen Receptor Degraders: An Application of Metathesis in Medicinal Chemistry.
Acs Med.Chem.Lett., 10, 2019
6ZOQ
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BU of 6zoq by Molmil
Oestrogen receptor ligand binding domain in complex with compound 16
Descriptor: Estrogen receptor, ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine
Authors:Breed, J.
Deposit date:2020-07-07
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
6ZOR
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BU of 6zor by Molmil
Oestrogen receptor ligand binding domain in complex with compound 28
Descriptor: 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine, Estrogen receptor
Authors:Breed, J.
Deposit date:2020-07-07
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
6ZOS
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BU of 6zos by Molmil
Oestrogen receptor ligand binding domain in complex with compound 18
Descriptor: 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine, Estrogen receptor
Authors:Breed, J.
Deposit date:2020-07-07
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
4V01
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BU of 4v01 by Molmil
FGFR1 in complex with ponatinib (co-crystallisation).
Descriptor: 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide, FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, ...
Authors:Tucker, J, Klein, T, Breed, J, Breeze, A, Overman, R, Phillips, C, Norman, R.A.
Deposit date:2014-09-10
Release date:2014-12-10
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
Structure, 22, 2014
4V05
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BU of 4v05 by Molmil
FGFR1 in complex with AZD4547.
Descriptor: 1,2-ETHANEDIOL, FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, PFEIFFER SYNDROME), ...
Authors:Tucker, J, Klein, T, Breed, J, Breeze, A, Overman, R, Phillips, C, Norman, R.A.
Deposit date:2014-09-10
Release date:2014-12-10
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
Structure, 22, 2014
4UXQ
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BU of 4uxq by Molmil
FGFR4 in complex with Ponatinib
Descriptor: 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide, FIBROBLAST GROWTH FACTOR RECEPTOR 4, SULFATE ION
Authors:Tucker, J, Klein, T, Breed, J, Breeze, A, Overman, R, Phillips, C, Norman, R.A.
Deposit date:2014-08-27
Release date:2014-12-03
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
Structure, 22, 2014
4V04
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BU of 4v04 by Molmil
FGFR1 in complex with ponatinib.
Descriptor: 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide, FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, ...
Authors:Tucker, J, Klein, T, Breed, J, Breeze, A, Overman, R, Phillips, C, Norman, R.A.
Deposit date:2014-09-10
Release date:2014-12-10
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
Structure, 22, 2014
6H47
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BU of 6h47 by Molmil
Human KRAS in complex with darpin K19
Descriptor: GTPase KRas, SULFATE ION, darpin K19
Authors:Debreczeni, J.E, Bery, N, Legg, S, Breed, J, Embrey, K, Stubbs, C, Kolasinska-Zwierz, P, Barrett, N, Marwood, R, Watson, J, Tart, J, Overman, R, Miller, A, Phillips, C, Minter, R, Rabbitts, T.H.
Deposit date:2018-07-20
Release date:2019-04-24
Last modified:2019-06-26
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:KRAS-specific inhibition using a DARPin binding to a site in the allosteric lobe.
Nat Commun, 10, 2019
6H46
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BU of 6h46 by Molmil
Human KRAS in complex with darpin K13
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, SULFATE ION, ...
Authors:Debreczeni, J.E, Bery, N, Legg, S, Breed, J, Embrey, K, Stubbs, C, Kolasinska-Zwierz, P, Barrett, N, Marwood, R, Watson, J, Tart, J, Overman, R, Miller, A, Phillips, C, Minter, R, Rabbitts, T.H.
Deposit date:2018-07-20
Release date:2019-04-24
Last modified:2019-06-26
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:KRAS-specific inhibition using a DARPin binding to a site in the allosteric lobe.
Nat Commun, 10, 2019
7O83
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BU of 7o83 by Molmil
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
1G29
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BU of 1g29 by Molmil
MALK
Descriptor: 1,4-DIETHYLENE DIOXIDE, AMMONIUM ION, CHLORIDE ION, ...
Authors:Diederichs, K, Diez, J, Greller, G, Mueller, C, Breed, J, Schnell, C, Vonrhein, C, Boos, W, Welte, W.
Deposit date:2000-10-18
Release date:2000-12-06
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of MalK, the ATPase subunit of the trehalose/maltose ABC transporter of the archaeon Thermococcus litoralis.
EMBO J., 19, 2000
5MLB
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BU of 5mlb by Molmil
Crystal structure of human RAS in complex with darpin K27
Descriptor: DARPin K27, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Debreczeni, J.E, Guillard, S, Kolasinska-Zwierz, P, Breed, J, Zhang, J, Bery, N, Marwood, R, Tart, J, Overman, R, Stocki, P, Mistry, B, Phillips, C, Rabbitts, T, Jackson, R, Minter, R.
Deposit date:2016-12-06
Release date:2017-12-20
Method:X-RAY DIFFRACTION (3.22 Å)
Cite:INhibition of RAS nucleotide exchange by a DARPin: structural characterisation and effects on downstream signalling by active RAS
To Be Published
5MLA
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BU of 5mla by Molmil
Crystal structure of human RAS in complex with darpin K55
Descriptor: 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GTPase KRas, MAGNESIUM ION, ...
Authors:Debreczeni, J.E, Guillard, S, Kolasinska-Zwierz, P, Breed, J, Zhang, J, Bery, N, Marwood, R, Tart, J, Overman, R, Stocki, P, Mistry, B, Phillips, C, Rabbitts, T, Jackson, R, Minter, R.
Deposit date:2016-12-06
Release date:2017-12-20
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Inhibition of RAS nucleotide exchange by a DARPin: structural characterisation and effects on downstream signalling by active RAS
To Be Published
1URW
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BU of 1urw by Molmil
CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-b]PYRIDAZINE
Descriptor: 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-, CELL DIVISION PROTEIN KINASE 2
Authors:Byth, K.F, Cooper, N, Culshaw, J.D, Heaton, D.W, Oakes, S.E, Minshull, C.A, Norman, R.A, Pauptit, R.A, Tucker, J.A, Breed, J, Pannifer, A, Rowsell, S, Stanway, J.J, Valentine, A.L, Thomas, A.P.
Deposit date:2003-11-11
Release date:2004-04-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Imidazo[1,2-B]Pyridazines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
1UOU
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BU of 1uou by Molmil
Crystal structure of human thymidine phosphorylase in complex with a small molecule inhibitor
Descriptor: 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL, THYMIDINE PHOSPHORYLASE
Authors:Norman, R.A, Barry, S.T, Bate, M, Breed, J, Colls, J.G, Ernill, R.J, Luke, R.W.A, Minshull, C.A, McAlister, M.S.B, McCall, E.J, McMiken, H.H.J, Paterson, D.S, Timms, D, Tucker, J.A, Pauptit, R.A.
Deposit date:2003-09-23
Release date:2004-01-22
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Crystal Structure of Human Thymidine Phosphorylase in Complex with a Small Molecule Inhibitor
Structure, 12, 2004
5N7W
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BU of 5n7w by Molmil
Computationally designed functional antibody
Descriptor: Antibody Fragment Heavy Chain, Antibody Fragment Light Chain, Interleukin-17A
Authors:Hargreaves, D, Breed, J.
Deposit date:2017-02-21
Release date:2018-11-14
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Computational Design of Epitope-Specific Functional Antibodies.
Cell Rep, 25, 2018
2YEX
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BU of 2yex by Molmil
Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors
Descriptor: 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ...
Authors:Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A.
Deposit date:2011-03-31
Release date:2012-03-14
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
2YER
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BU of 2yer by Molmil
Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors
Descriptor: 1,2-ETHANEDIOL, 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, ...
Authors:Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A, Otterbein, L.
Deposit date:2011-03-30
Release date:2012-03-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
6FCF
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BU of 6fcf by Molmil
CHK1 KINASE IN COMPLEX WITH COMPOUND 44
Descriptor: 4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1
Authors:Read, J.A, Breed, J.
Deposit date:2017-12-20
Release date:2018-01-17
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018

217705

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