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7O7J
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Crystal structure of the human HIPK3 kinase domain bound to abemaciclib
Descriptor: Homeodomain-interacting protein kinase 3, N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine
Authors:Kaltheuner, I.H, Anand, K, Geyer, M.
Deposit date:2021-04-13
Release date:2021-11-24
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Abemaciclib is a potent inhibitor of DYRK1A and HIP kinases involved in transcriptional regulation.
Nat Commun, 12, 2021
8CXX
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CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 6
Descriptor: 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ...
Authors:Horton, J.R, Zhou, J, Cheng, X.
Deposit date:2022-05-22
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence.
J.Med.Chem., 66, 2023
4Y46
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Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) inhibitors
Descriptor: 1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea, Mitogen-activated protein kinase 10
Authors:Park, H.
Deposit date:2015-02-10
Release date:2015-05-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) Inhibitors.
Acs Med.Chem.Lett., 6, 2015
8CXV
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BU of 8cxv by Molmil
CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 3
Descriptor: 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ...
Authors:Horton, J.R, Zhou, J, Cheng, X.
Deposit date:2022-05-22
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence.
J.Med.Chem., 66, 2023
8CXY
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CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor N6-(2-Phenethyl)adenosine (Compound 8)
Descriptor: 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ...
Authors:Horton, J.R, Zhou, J, Cheng, X.
Deposit date:2022-05-22
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence.
J.Med.Chem., 66, 2023
8CY2
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BU of 8cy2 by Molmil
CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor APNEA (Compound 9)
Descriptor: 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ...
Authors:Horton, J.R, Zhou, J, Cheng, X.
Deposit date:2022-05-22
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence.
J.Med.Chem., 66, 2023
4N6Z
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BU of 4n6z by Molmil
Pim1 Complexed with a pyridylcarboxamide
Descriptor: 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1
Authors:Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D.
Deposit date:2013-10-14
Release date:2013-11-06
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
8CXW
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BU of 8cxw by Molmil
CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor piclidenoson (Compound 4)
Descriptor: 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ...
Authors:Horton, J.R, Zhou, J, Cheng, X.
Deposit date:2022-05-22
Release date:2023-01-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence.
J.Med.Chem., 66, 2023
8QOU
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BU of 8qou by Molmil
Reactive intermediate deaminase A mutant - R107K
Descriptor: 1,2-ETHANEDIOL, 2-iminobutanoate/2-iminopropanoate deaminase, DI(HYDROXYETHYL)ETHER, ...
Authors:Rizzi, G, Visentin, C, Di Pisa, F, Ricagno, S.
Deposit date:2023-09-29
Release date:2024-07-10
Last modified:2025-01-15
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Site-directed mutagenesis reveals the interplay between stability, structure, and enzymatic activity in RidA from Capra hircus.
Protein Sci., 33, 2024
4MUI
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BU of 4mui by Molmil
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(4-methoxyphenylsulfonylcarbamoyl)-1H-indol-1-yl)acetic acid
Descriptor: (5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ...
Authors:Silvestre, H.L, Blundell, T.L.
Deposit date:2013-09-22
Release date:2014-08-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis.
Chemmedchem, 11, 2016
3GZK
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BU of 3gzk by Molmil
Structure of A. Acidocaldarius Cellulase CelA
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Cellulase, ...
Authors:Morera, S, Eckert, K, Vigouroux, A.
Deposit date:2009-04-07
Release date:2009-10-13
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structures of A. acidocaldarius endoglucanase Cel9A in complex with cello-oligosaccharides: strong -1 and -2 subsites mimic cellobiohydrolase activity
J.Mol.Biol., 394, 2009
6ZUC
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BU of 6zuc by Molmil
X-RAY CRYSTAL STRUCTURE OF THE CsPYL1-Lig1-HAB1 TERNARY COMPLEX
Descriptor: 1,4-dimethyl-2-oxidanylidene-~{N}-(phenylmethyl)quinoline-6-sulfonamide, CHLORIDE ION, CSPYL1, ...
Authors:Albert, A, Infantes, L, Benavente, J.L.
Deposit date:2020-07-22
Release date:2021-08-04
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Structure-guided engineering of a receptor-agonist pair for inducible activation of the ABA adaptive response to drought.
Sci Adv, 9, 2023
4MRF
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BU of 4mrf by Molmil
Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule
Descriptor: 1,2,3,4-tetrahydroisoquinoline, CD44 antigen, DIMETHYL SULFOXIDE, ...
Authors:Liu, L.K, Finzel, B.
Deposit date:2013-09-17
Release date:2014-04-16
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.
J.Med.Chem., 57, 2014
7A0J
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BU of 7a0j by Molmil
Crystal structure of the CRINKLY WD40 ectodomain from the Arabidopsis thaliana receptor kinase ACR4
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Serine/threonine-protein kinase-like protein ACR4, ...
Authors:Hothorn, M, Okuda, S.
Deposit date:2020-08-09
Release date:2021-08-18
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structures of Arabidopsis and Physcomitrella CR4 reveal the molecular architecture of CRINKLY4 receptor kinases.
To Be Published
4N9U
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BU of 4n9u by Molmil
The role of lysine 200 in the human farnesyl pyrophosphate synthase catalytic mechanism and the mode of inhibition by the nitrogen-containing bisphosphonates
Descriptor: 1,2-ETHANEDIOL, 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, Farnesyl pyrophosphate synthase, ...
Authors:Tsoumpra, M.K, Muniz, J.R.C, Barnett, B.L, Pilka, E, Kwaasi, A.A, Kavanagh, K.L, Evdokimov, A, Walter, R.L, Ebetino, F.H, Oppermann, U, Russell, R.G.G, Dunford, J.E.
Deposit date:2013-10-21
Release date:2014-10-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:The role of lysine 200 in the human farnesyl pyrophosphate synthase catalytic mechanism and the mode of inhibition by the nitrogen-containing bisphosphonates
TO BE PUBLISHED
6T0E
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BU of 6t0e by Molmil
The glucuronoyl esterase OtCE15A S267A variant from Opitutus terrae in complex with benzyl D-glucuronoate and D-glucuronate
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Mazurkewich, S, Navarro Poulsen, J.C, Larsbrink, J, Lo Leggio, L.
Deposit date:2019-10-03
Release date:2019-11-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structural and biochemical studies of the glucuronoyl esteraseOtCE15A illuminate its interaction with lignocellulosic components.
J.Biol.Chem., 294, 2019
2N60
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BU of 2n60 by Molmil
G-quadruplexes with (4n-1) guanines in the G-tetrad core: formation of a G-triad water complex and implication for small-molecule binding
Descriptor: DNA (5'-D(*TP*TP*GP*TP*GP*TP*GP*GP*GP*TP*GP*GP*GP*TP*GP*GP*GP*T)-3')
Authors:Heddi, B, Martin-Pintado, N, Serimbetov, Z, Kari, T.M, Phan, A.T.
Deposit date:2015-08-08
Release date:2016-06-01
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:G-quadruplexes with (4n - 1) guanines in the G-tetrad core: formation of a G-triadwater complex and implication for small-molecule binding
Nucleic Acids Res., 44, 2016
7A28
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BU of 7a28 by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617
Descriptor: 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G.
Deposit date:2020-08-16
Release date:2021-08-25
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617
To be published
3H49
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BU of 3h49 by Molmil
Crystal structure of a putative Ribokinase (Apo Form) from E.coli at 1.8A resolution
Descriptor: Ribokinase
Authors:Satyanarayana, L, Eswaramoorthy, S, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2009-04-18
Release date:2009-04-28
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of a putative Ribokinase (Apo Form) from E.coli at 1.8A resolution.
To be Published
2N09
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BU of 2n09 by Molmil
NMR structure of a short hydrophobic 11mer peptide in DMSO-d6/H2O (1:3) solution
Descriptor: Short hydrophobic peptide with cyclic constraints
Authors:Hoang, H.N, Song, K, Hill, T.A, Derksen, D.R, Edmonds, D.J, Kok, W.M, Limberakis, C, Liras, S, Loria, P.M, Mascitti, V, Mathiowetz, A.M, Mitchell, J.M, Piotrowski, D.W, Price, D.A, Stanton, R.V, Suen, J.Y, Withka, J.M, Griffith, D.A, Fairlie, D.P.
Deposit date:2015-03-04
Release date:2015-04-15
Last modified:2025-03-26
Method:SOLUTION NMR
Cite:Short Hydrophobic Peptides with Cyclic Constraints Are Potent Glucagon-like Peptide-1 Receptor (GLP-1R) Agonists.
J.Med.Chem., 58, 2015
3H7R
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BU of 3h7r by Molmil
Crystal structure of the plant stress-response enzyme AKR4C8
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Aldo-keto reductase, ...
Authors:White, S.A, Simpson, P.J, Ride, J.P.
Deposit date:2009-04-28
Release date:2009-08-04
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Characterization of two novel aldo-keto reductases from Arabidopsis: expression patterns, broad substrate specificity, and an open active-site structure suggest a role in toxicant metabolism following stress.
J.Mol.Biol., 392, 2009
4YBG
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BU of 4ybg by Molmil
Crystal structure of the MAEL domain of Drosophila melanogaster Maelstrom
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Protein maelstrom, ...
Authors:Matsumoto, N, Ishitani, R, Nishimasu, H, Nureki, O.
Deposit date:2015-02-18
Release date:2015-04-29
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:Crystal Structure and Activity of the Endoribonuclease Domain of the piRNA Pathway Factor Maelstrom
Cell Rep, 11, 2015
6DU2
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BU of 6du2 by Molmil
Structure of Scp1 D96N bound to REST-pS861/4 peptide
Descriptor: MAGNESIUM ION, REST-pS861/4, carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 isoform X2
Authors:Burkholder, N.T, Mayfield, J.E, Yu, X, Irani, S, Arce, D.K, Jiang, F, Matthews, W, Xue, Y, Zhang, Y.J.
Deposit date:2018-06-19
Release date:2018-09-26
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Phosphatase activity of small C-terminal domain phosphatase 1 (SCP1) controls the stability of the key neuronal regulator RE1-silencing transcription factor (REST).
J. Biol. Chem., 293, 2018
7O2M
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BU of 7o2m by Molmil
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2289
Descriptor: 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine, Genome polyprotein
Authors:Huber, S, Heine, A, Steinmetzer, T.
Deposit date:2021-03-30
Release date:2022-04-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
7AAG
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BU of 7aag by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-617
Descriptor: 1,2-ETHANEDIOL, 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G.
Deposit date:2020-09-04
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:hPDE4D2 structure with inhibitor NPD-617
To be published

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