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6IZZ
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BU of 6izz by Molmil
The RNA-dependent RNA polymerase domain of dengue 3 NS5, bound with RK-0404678
Descriptor: 2-oxo-2H-1,3-benzoxathiol-5-yl acetate, Genome polyprotein, ZINC ION
Authors:Shimizu, H, Sekine, S.
Deposit date:2018-12-20
Release date:2019-12-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Discovery of a small molecule inhibitor targeting dengue virus NS5 RNA-dependent RNA polymerase.
Plos Negl Trop Dis, 13, 2019
6J00
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BU of 6j00 by Molmil
The RNA-dependent RNA polymerase domain of dengue 3 NS5
Descriptor: Genome polyprotein, ZINC ION
Authors:Shimizu, H, Sekine, S.
Deposit date:2018-12-20
Release date:2019-12-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Discovery of a small molecule inhibitor targeting dengue virus NS5 RNA-dependent RNA polymerase.
Plos Negl Trop Dis, 13, 2019
6IZY
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BU of 6izy by Molmil
The RNA-dependent RNA polymerase domain of dengue 2 NS5
Descriptor: COBALT (II) ION, Genome polyprotein, ZINC ION
Authors:Shimizu, H, Sekine, S.
Deposit date:2018-12-20
Release date:2019-12-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Discovery of a small molecule inhibitor targeting dengue virus NS5 RNA-dependent RNA polymerase.
Plos Negl Trop Dis, 13, 2019
4XZG
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BU of 4xzg by Molmil
Crystal structure of HIRAN domain of human HLTF
Descriptor: Helicase-like transcription factor
Authors:Ikegaya, Y, Hara, K, Hashimoto, H.
Deposit date:2015-02-04
Release date:2015-04-15
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of a Novel DNA-binding Domain of Helicase-like Transcription Factor (HLTF) and Its Functional Implication in DNA Damage Tolerance
J.Biol.Chem., 290, 2015
1F2R
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BU of 1f2r by Molmil
NMR STRUCTURE OF THE HETERODIMERIC COMPLEX BETWEEN CAD DOMAINS OF CAD AND ICAD
Descriptor: CASPASE-ACTIVATED DNASE, INHIBITOR OF CASPASE-ACTIVATED DNASE
Authors:Otomo, T, Sakahira, H, Uegaki, K, Nagata, S, Yamazaki, T.
Deposit date:2000-05-29
Release date:2000-06-08
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structure of the heterodimeric complex between CAD domains of CAD and ICAD.
Nat.Struct.Biol., 7, 2000
1OCO
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BU of 1oco by Molmil
BOVINE HEART CYTOCHROME C OXIDASE IN CARBON MONOXIDE-BOUND STATE
Descriptor: CARBON MONOXIDE, COPPER (II) ION, CYTOCHROME C OXIDASE, ...
Authors:Tsukihara, T, Yao, M.
Deposit date:1998-07-09
Release date:1999-07-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Redox-coupled crystal structural changes in bovine heart cytochrome c oxidase.
Science, 280, 1998
1OCZ
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BU of 1ocz by Molmil
BOVINE HEART CYTOCHROME C OXIDASE IN AZIDE-BOUND STATE
Descriptor: AZIDE ION, COPPER (II) ION, CYTOCHROME C OXIDASE, ...
Authors:Tsukihara, T, Yao, M.
Deposit date:1998-07-13
Release date:1999-07-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Redox-coupled crystal structural changes in bovine heart cytochrome c oxidase.
Science, 280, 1998
1OCR
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BU of 1ocr by Molmil
BOVINE HEART CYTOCHROME C OXIDASE IN THE FULLY REDUCED STATE
Descriptor: COPPER (II) ION, CYTOCHROME C OXIDASE, HEME-A, ...
Authors:Tsukihara, T, Yao, M.
Deposit date:1998-07-07
Release date:1999-07-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Redox-coupled crystal structural changes in bovine heart cytochrome c oxidase.
Science, 280, 1998
8JNA
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BU of 8jna by Molmil
CRAF ras-binding domain chimera, apo form
Descriptor: RAF proto-oncogene serine/threonine-protein kinase, CRaf
Authors:Kawamura, T, Kumasaka, T.
Deposit date:2023-06-06
Release date:2024-06-19
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small-molecule RAS/RAF-binding Inhibitors Allosterically Disrupt RAF Conformation and Exert Efficacy Against Broad-spectrum RAS-driven Cancers
To Be Published
8JNB
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BU of 8jnb by Molmil
CRAF ras-binding domain chimera, ligand complex
Descriptor: 2-[4-[[(2S)-1-ethanoyl-3-oxidanylidene-2H-indol-2-yl]methyl]-2-methoxy-phenoxy]ethanamide, RAF proto-oncogene serine/threonine-protein kinase, CRaf
Authors:Kawamura, T, Kumasaka, T.
Deposit date:2023-06-06
Release date:2024-06-19
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Small-molecule RAS/RAF-binding Inhibitors Allosterically Disrupt RAF Conformation and Exert Efficacy Against Broad-spectrum RAS-driven Cancers
To Be Published
8JOG
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BU of 8jog by Molmil
solution structure of Ras Binding Domein (RBD) in C-RAF with negative allosteric modulator.
Descriptor: RAF proto-oncogene serine/threonine-protein kinase
Authors:Makino, Y, Matsumoto, S, Yoshikawa, Y, Kawamura, T, Kumasaka, T, Shima, F.
Deposit date:2023-06-07
Release date:2024-06-12
Method:SOLUTION NMR
Cite:Small-molecule RAS/RAF-binding Inhibitors Allosterically Disrupt RAF Conformation and Exert Efficacy Against Broad-spectrum RAS-driven Cancers
To Be Published
2OCC
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BU of 2occ by Molmil
BOVINE HEART CYTOCHROME C OXIDASE AT THE FULLY OXIDIZED STATE
Descriptor: COPPER (II) ION, CYTOCHROME C OXIDASE, HEME-A, ...
Authors:Tsukihara, T, Yao, M.
Deposit date:1998-05-26
Release date:1999-01-13
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Redox-coupled crystal structural changes in bovine heart cytochrome c oxidase.
Science, 280, 1998
6IIW
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BU of 6iiw by Molmil
Crystal structure of human UHRF1 PHD finger in complex with PAF15
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, E3 ubiquitin-protein ligase UHRF1, PCNA-associated factor, ...
Authors:Arita, K, Kori, S.
Deposit date:2018-10-07
Release date:2019-10-09
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.699 Å)
Cite:Two distinct modes of DNMT1 recruitment ensure stable maintenance DNA methylation.
Nat Commun, 11, 2020
8JOF
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BU of 8jof by Molmil
solution-structure of Ras Binding Domain (RBD) in C-RAF
Descriptor: RAF proto-oncogene serine/threonine-protein kinase
Authors:Makino, Y, Matsumoto, S, Yoshikawa, Y, Kawamura, T, Kumasaka, T, Shima, F.
Deposit date:2023-06-07
Release date:2024-06-12
Method:SOLUTION NMR
Cite:Small-molecule RAS/RAF-binding Inhibitors Allosterically Disrupt RAF Conformation and Exert Efficacy Against Broad-spectrum RAS-driven Cancers
To Be Published
6JUX
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BU of 6jux by Molmil
Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-71807
Descriptor: 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine, Activin receptor type-1, SULFATE ION
Authors:Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M.
Deposit date:2019-04-15
Release date:2020-04-15
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural Basis of Activin Receptor-Like Kinase 2 (R206H) Inhibition by Bis-heteroaryl Pyrazole-Based Inhibitors for the Treatment of Fibrodysplasia Ossificans Progressiva Identified by the Integration of Ligand-Based and Structure-Based Drug Design Approaches.
Acs Omega, 5, 2020
5XPT
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BU of 5xpt by Molmil
Crystal structure of MAD2L2/REV7 in complex with a CAMP fragment in a tetragonal crystal
Descriptor: Chromosome alignment-maintaining phosphoprotein 1, Mitotic spindle assembly checkpoint protein MAD2B
Authors:Hara, K, Taharazako, S, Hashimoto, H.
Deposit date:2017-06-05
Release date:2017-09-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.102 Å)
Cite:Dynamic feature of mitotic arrest deficient 2-like protein 2 (MAD2L2) and structural basis for its interaction with chromosome alignment-maintaining phosphoprotein (CAMP).
J. Biol. Chem., 292, 2017
6ACR
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BU of 6acr by Molmil
Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638
Descriptor: Activin receptor type-1, N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine, SULFATE ION
Authors:Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M.
Deposit date:2018-07-27
Release date:2019-03-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Bis-Heteroaryl Pyrazoles: Identification of Orally Bioavailable Inhibitors of Activin Receptor-Like Kinase-2 (R206H).
Chem. Pharm. Bull., 67, 2019
5XPU
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BU of 5xpu by Molmil
Crystal structure of MAD2L2/REV7 in complex with a CAMP fragment in a monoclinic crystal
Descriptor: Chromosome alignment-maintaining phosphoprotein 1, Mitotic spindle assembly checkpoint protein MAD2B
Authors:Hara, K, Taharazako, S, Hashimoto, H.
Deposit date:2017-06-05
Release date:2017-09-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.304 Å)
Cite:Dynamic feature of mitotic arrest deficient 2-like protein 2 (MAD2L2) and structural basis for its interaction with chromosome alignment-maintaining phosphoprotein (CAMP).
J. Biol. Chem., 292, 2017
5ZQQ
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BU of 5zqq by Molmil
Tankyrase-2 in complex with compound 52
Descriptor: 1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one, GLYCEROL, PHOSPHATE ION, ...
Authors:Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T.
Deposit date:2018-04-19
Release date:2019-04-03
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
6KRO
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BU of 6kro by Molmil
Tankyrase-2 in complex with RK-582
Descriptor: 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one, GLYCEROL, PHOSPHATE ION, ...
Authors:Niwa, H, Shirai, F, Sato, S, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T.
Deposit date:2019-08-22
Release date:2020-04-01
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer.
J.Med.Chem., 63, 2020
5ZQO
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BU of 5zqo by Molmil
Tankyrase-2 in complex with compound 1a
Descriptor: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, SULFATE ION, ...
Authors:Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T.
Deposit date:2018-04-19
Release date:2019-04-03
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
6A84
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BU of 6a84 by Molmil
Tankyrase-2 in complex with compound 15d
Descriptor: 2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, PHOSPHATE ION, ...
Authors:Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T.
Deposit date:2018-07-06
Release date:2019-04-03
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
5ZQP
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BU of 5zqp by Molmil
Tankyrase-2 in complex with compound 12
Descriptor: 1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one, GLYCEROL, PHOSPHATE ION, ...
Authors:Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T.
Deposit date:2018-04-19
Release date:2019-04-03
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
5ZQR
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BU of 5zqr by Molmil
Tankyrase-2 in complex with compound 40c
Descriptor: 2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, PHOSPHATE ION, ...
Authors:Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T.
Deposit date:2018-04-19
Release date:2019-04-03
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J. Med. Chem., 62, 2019
5H0B
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BU of 5h0b by Molmil
Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoic acid
Descriptor: (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate, Tyrosine-protein kinase HCK
Authors:Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M.
Deposit date:2016-10-04
Release date:2017-10-11
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.651 Å)
Cite:Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017

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