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4K03
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BU of 4k03 by Molmil
Crystal structure of Drosophila Cryprochrome
Descriptor: Cryptochrome-1, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Berndt, A, Wolf, E.
Deposit date:2013-04-03
Release date:2013-06-26
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structures of Drosophila cryptochrome and mouse cryptochrome1 provide insight into circadian function.
Cell(Cambridge,Mass.), 153, 2013
4K0R
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BU of 4k0r by Molmil
Crystal structure of mouse Cryptochrome 1
Descriptor: Cryptochrome-1
Authors:Czarna, A, Wolf, E.
Deposit date:2013-04-04
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structures of Drosophila cryptochrome and mouse cryptochrome1 provide insight into circadian function.
Cell(Cambridge,Mass.), 153, 2013
2M09
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BU of 2m09 by Molmil
Structure, phosphorylation and U2AF65 binding of the Nterminal Domain of splicing factor 1 during 3 splice site Recognition
Descriptor: Splicing factor 1
Authors:Madl, T, Sattler, M, Zhang, Y, Bagdiul, I, Kern, T, Kang, H, Zou, P, Maeusbacher, N, Sieber, S.A, Kraemer, A.
Deposit date:2012-10-22
Release date:2013-01-30
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structure, phosphorylation and U2AF65 binding of the N-terminal domain of splicing factor 1 during 3'-splice site recognition.
Nucleic Acids Res., 41, 2013
2M0G
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BU of 2m0g by Molmil
Structure, phosphorylation and U2AF65 binding of the Nterminal Domain of splicing factor 1 during 3 splice site Recognition
Descriptor: Splicing factor 1, Splicing factor U2AF 65 kDa subunit
Authors:Madl, T, Sattler, M, Zhang, Y, Bagdiul, I, Kern, T, Kang, H, Zou, P, Maeusbacher, N, Sieber, S.A, Kraemer, A.
Deposit date:2012-10-25
Release date:2013-01-30
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Structure, phosphorylation and U2AF65 binding of the N-terminal domain of splicing factor 1 during 3'-splice site recognition.
Nucleic Acids Res., 41, 2013
8QLR
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BU of 8qlr by Molmil
Human MST3 (STK24) kinase in complex with inhibitor MR24
Descriptor: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
Authors:Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2023-09-20
Release date:2023-11-08
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
8QLT
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BU of 8qlt by Molmil
Human MST3 (STK24) kinase in complex with inhibitor MR30
Descriptor: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
Authors:Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2023-09-20
Release date:2023-11-08
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
8QLS
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BU of 8qls by Molmil
Human MST3 (STK24) kinase in complex with inhibitor MR26
Descriptor: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
Authors:Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2023-09-20
Release date:2023-11-08
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
6GJK
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BU of 6gjk by Molmil
A degradation product of PD 404182 (P2742) bound to Histone Deacetylase-like Amidohydrolase
Descriptor: 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol, ACETATE ION, D-MALATE, ...
Authors:Kraemer, A, Meyer-Almes, F.J.
Deposit date:2018-05-16
Release date:2019-01-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Covalent inhibition of histone deacetylase 8 by 3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine.
Biochim Biophys Acta Gen Subj, 1863, 2019
7Q2J
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BU of 7q2j by Molmil
Quaternary Complex of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC Homer
Descriptor: Elongin-B, Elongin-C, N-[5-[4-[[5-[[(2S)-3,3-dimethyl-1-[(2S,4R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide, ...
Authors:Kraemer, A, Doelle, A, Schwalm, M.P, Adhikari, B, Wolf, E, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-10-25
Release date:2021-11-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Cell Chem Biol, 30, 2023
8QLQ
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BU of 8qlq by Molmil
Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310
Descriptor: 1,2-ETHANEDIOL, Serine/threonine-protein kinase 24, macrocyclic inhibitor
Authors:Balourdas, D.I, Amrhein, J.A, Hanke, T, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2023-09-20
Release date:2023-11-08
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Synthesis of Pyrazole-Based Macrocycles Leads to a Highly Selective Inhibitor for MST3.
J.Med.Chem., 67, 2024
1HH9
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BU of 1hh9 by Molmil
ANTI-P24 (HIV-1) FAB FRAGMENT CB41 COMPLEXED WITH A PEPTIDE
Descriptor: IGG2A KAPPA ANTIBODY CB41 (HEAVY CHAIN), IGG2A KAPPA ANTIBODY CB41 (LIGHT CHAIN), PEP-2
Authors:Hahn, M, Wessner, H, Schneider-Mergener, J, Hohne, W.
Deposit date:2000-12-21
Release date:2001-01-12
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Evolutionary Transition Pathways for Changing Peptide Ligand Specificity and Structure
Embo J., 19, 2000
1HH6
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BU of 1hh6 by Molmil
ANTI-P24 (HIV-1) FAB FRAGMENT CB41 COMPLEXED WITH A PEPTIDE
Descriptor: IGG2A KAPPA ANTIBODY CB41 (HEAVY CHAIN), IGG2A KAPPA ANTIBODY CB41 (LIGHT CHAIN), PEP-4
Authors:Hahn, M, Wessner, H, Schneider-Mergener, J, Hohne, W.
Deposit date:2000-12-21
Release date:2001-01-26
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Evolutionary Transition Pathways for Changing Peptide Ligand Specificity and Structure
Embo J., 19, 2000
7QUE
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BU of 7que by Molmil
The STK17A (DRAK1) Kinase Domain Bound to CKJB68
Descriptor: Serine/threonine-protein kinase 17A, ~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
Authors:Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S.
Deposit date:2022-01-17
Release date:2022-02-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles.
J.Med.Chem., 65, 2022
7QUF
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BU of 7quf by Molmil
The STK17A (DRAK1) Kinase Domain Bound to CK156
Descriptor: Serine/threonine-protein kinase 17A, ~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
Authors:Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C, Hanke, T, Knapp, S.
Deposit date:2022-01-17
Release date:2022-02-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles.
J.Med.Chem., 65, 2022
8BIO
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BU of 8bio by Molmil
Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MRAL5
Descriptor: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Ephrin type-A receptor 2
Authors:Zhubi, R, Rak, M, Lucic, A, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC)
Deposit date:2022-11-02
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily.
Eur.J.Med.Chem., 254, 2023
4CT0
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BU of 4ct0 by Molmil
Crystal Structure of Mouse Cryptochrome1 in Complex with Period2
Descriptor: CHLORIDE ION, CRYPTOCHROME-1, HEXAETHYLENE GLYCOL, ...
Authors:Schmalen, I, Rajan Prabu, J, Benda, C, Wolf, E.
Deposit date:2014-03-11
Release date:2014-06-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Interaction of Circadian Clock Proteins Cry1 and Per2 is Modulated by Zinc Binding and Disulfide Bond Formation.
Cell(Cambridge,Mass.), 157, 2014
4DJ3
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BU of 4dj3 by Molmil
Unwinding the Differences of the Mammalian PERIOD Clock Proteins from Crystal Structure to Cellular Function
Descriptor: Period circadian protein homolog 3
Authors:Wolf, E, Kucera, N, Hennig, S.
Deposit date:2012-02-01
Release date:2012-02-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Unwinding the differences of the mammalian PERIOD clock proteins from crystal structure to cellular function.
Proc.Natl.Acad.Sci.USA, 109, 2012
7Q8T
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BU of 7q8t by Molmil
Crystal structure of NAMPT bound to ligand TSY535(compound 9a)
Descriptor: Nicotinamide phosphoribosyltransferase, SULFATE ION, [(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[4-[[[4-(phenylsulfonyl)phenyl]carbamoylamino]methyl]phenyl]oxolan-2-yl]methyl dihydrogen phosphate
Authors:Kraemer, A, Tang, S, Butterworth, S, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-11-11
Release date:2021-11-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Chemistry-led investigations into the mode of action of NAMPT activators, resulting in the discovery of non-pyridyl class NAMPT activators.
Acta Pharm Sin B, 13, 2023
8BIN
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BU of 8bin by Molmil
Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MR21
Descriptor: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Ephrin type-A receptor 2
Authors:Zhubi, R, Rak, M, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC)
Deposit date:2022-11-02
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily.
Eur.J.Med.Chem., 254, 2023
6T5J
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BU of 6t5j by Molmil
Structure of NUDT15 in complex with inhibitor TH1760
Descriptor: 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Carter, M, Rehling, D, Desroses, M, Zhang, S.M, Hagenkort, A, Valerie, N.C.K, Helleday, T, Stenmark, P.
Deposit date:2019-10-16
Release date:2020-07-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Development of a chemical probe against NUDT15.
Nat.Chem.Biol., 16, 2020
6S4A
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BU of 6s4a by Molmil
Structure of human MTHFD2 in complex with TH9028
Descriptor: (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ...
Authors:Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P.
Deposit date:2019-06-27
Release date:2021-07-07
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
6S4F
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BU of 6s4f by Molmil
Structure of human MTHFD2 in complex with TH9619
Descriptor: (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid, ADENOSINE-5'-DIPHOSPHATE, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ...
Authors:Scaletti, E.R, Gustafsson, R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P.
Deposit date:2019-06-27
Release date:2021-07-07
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
6S4E
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BU of 6s4e by Molmil
Structure of human MTHFD2 in complex with TH7299
Descriptor: (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ...
Authors:Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P.
Deposit date:2019-06-27
Release date:2021-07-07
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
6T28
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BU of 6t28 by Molmil
Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 19 (CS640)
Descriptor: 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ...
Authors:Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-10-08
Release date:2019-11-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
5G3W
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BU of 5g3w by Molmil
Structure of HDAC like protein from Bordetella Alcaligenes in complex with the photoswitchable inhibitor CEW65
Descriptor: (2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide, DI(HYDROXYETHYL)ETHER, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ...
Authors:Kraemer, A, Meyer-Almes, F.J, Yildiz, O.
Deposit date:2016-05-02
Release date:2016-11-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors.
ACS Infect Dis, 3, 2017

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