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PDB: 40926 件
4XIX
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BU of 4xix by Molmil
Carbonic anhydrase Cah3 from Chlamydomonas reinhardtii in complex with phosphate.
分子名称: Carbonic anhydrase, alpha type, DIHYDROGENPHOSPHATE ION, ...
著者Hainzl, T, Grundstrom, C, Benlloch, R, Shevela, D, Shutova, T, Messinger, J, Samuelsson, G, Sauer-Eriksson, A.E.
登録日2015-01-08
公開日2015-02-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Crystal Structure and Functional Characterization of Photosystem II-Associated Carbonic Anhydrase CAH3 in Chlamydomonas reinhardtii.
Plant Physiol., 167, 2015
5LSM
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Crystal structure of nitronate monooxygenase (SO_0471) from Shewanella oneidensis MR-1
分子名称: FLAVIN MONONUCLEOTIDE, FMN-dependent nitronate monooxygenase, GLYCEROL
著者Baker, G.E, Race, P.R.
登録日2016-09-04
公開日2016-09-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal structure of nitronate monooxygenase (SO_0471) from Shewanella oneidensis MR-1
To Be Published
4ZBN
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BU of 4zbn by Molmil
Non-helical DNA Triplex Forms a Unique Aptamer Scaffold for High Affinity Recognition of Nerve Growth Factor
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-nerve growth factor, DNA (28-MER)
著者Davies, D.R, Edwards, T.E.
登録日2015-04-15
公開日2015-06-10
最終更新日2015-07-15
実験手法X-RAY DIFFRACTION (2.447 Å)
主引用文献Non-helical DNA Triplex Forms a Unique Aptamer Scaffold for High Affinity Recognition of Nerve Growth Factor.
Structure, 23, 2015
8EHR
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BU of 8ehr by Molmil
Cryo-EM reconstruction of the CFA/I bacterial adhesion pili
分子名称: CFA/I fimbrial subunit B
著者Doran, M.H, Bullitt, E.
登録日2022-09-14
公開日2023-03-22
最終更新日2024-06-19
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Three structural solutions for bacterial adhesion pilus stability and superelasticity.
Structure, 31, 2023
8EHT
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BU of 8eht by Molmil
Cryo-EM reconstruction of the CS20 bacterial adhesion pili
分子名称: CS20 fimbria major subunit protein
著者Doran, M.H, Bullitt, E.
登録日2022-09-14
公開日2023-03-22
最終更新日2023-05-17
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献Three structural solutions for bacterial adhesion pilus stability and superelasticity.
Structure, 31, 2023
6ODC
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Crystal structure of HDAC8 in complex with compound 30
分子名称: (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide, 1,2-ETHANEDIOL, Histone deacetylase 8, ...
著者Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C.
登録日2019-03-26
公開日2020-04-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors
To Be Published
6E58
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BU of 6e58 by Molmil
Crystal structure of Streptococcus pyogenes endo-beta-N-acetylglucosaminidase (EndoS2)
分子名称: CALCIUM ION, Secreted Endo-beta-N-acetylglucosaminidase (EndoS)
著者Klontz, E.H, Trastoy, B, Gunther, S, Guerin, M.E, Sundberg, E.J.
登録日2018-07-19
公開日2019-02-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Molecular Basis of Broad SpectrumN-Glycan Specificity and Processing of Therapeutic IgG Monoclonal Antibodies by Endoglycosidase S2.
ACS Cent Sci, 5, 2019
6UB4
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Crystal structure (C2 form) of a GH128 (subgroup IV) endo-beta-1,3-glucanase from Lentinula edodes (LeGH128_IV) in complex with laminaritriose
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLYCOSIDE HYDROLASE, ...
著者Santos, C.R, Lima, E.A, Mandelli, F, Murakami, M.T.
登録日2019-09-11
公開日2020-05-20
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural insights into beta-1,3-glucan cleavage by a glycoside hydrolase family.
Nat.Chem.Biol., 16, 2020
5LXS
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BU of 5lxs by Molmil
Tubulin-KS-1-199-32 complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
著者Prota, A.E, Steinmetz, M.O.
登録日2016-09-22
公開日2017-09-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Basis of Microtubule Stabilization by Discodermolide.
Chembiochem, 18, 2017
6ODA
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BU of 6oda by Molmil
Crystal structure of HDAC8 in complex with compound 2
分子名称: Histone deacetylase 8, N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide, POTASSIUM ION, ...
著者Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C.
登録日2019-03-26
公開日2020-04-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.88 Å)
主引用文献Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors
To Be Published
7S51
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BU of 7s51 by Molmil
Structure of C208A Sortase A from Streptococcus pyogenes bound to LPATA peptide
分子名称: LEU-PRO-ALA-THR-ALA, Sortase
著者Johnson, D.A, Svendsen, J.E, Antos, J.M, Amacher, J.F.
登録日2021-09-09
公開日2022-09-07
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structures of Streptococcus pyogenes class A sortase in complex with substrate and product mimics provide key details of target recognition.
J.Biol.Chem., 298, 2022
7S4O
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Structure of C208A Sortase A from Streptococcus pyogenes bound to LPATS peptide
分子名称: LEU-PRO-ALA-THR-SER-GLY, Sortase
著者Johnson, D.A, Svendsen, J.E, Antos, J.M, Amacher, J.F.
登録日2021-09-09
公開日2022-09-07
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.396 Å)
主引用文献Structures of Streptococcus pyogenes class A sortase in complex with substrate and product mimics provide key details of target recognition.
J.Biol.Chem., 298, 2022
5LIH
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BU of 5lih by Molmil
Structure of a peptide-substrate bound to PKCiota core kinase domain
分子名称: ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, MANGANESE (II) ION, ...
著者Soriano, E.V, Purkiss, A.G, McDonald, N.Q.
登録日2016-07-14
公開日2016-09-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献aPKC Inhibition by Par3 CR3 Flanking Regions Controls Substrate Access and Underpins Apical-Junctional Polarization.
Dev.Cell, 38, 2016
7A4O
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Structure of DYRK1A in complex with AMPNP
分子名称: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
8P4X
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BU of 8p4x by Molmil
FAD_ox bound dark state structure of PdLCry
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, Putative light-receptive cryptochrome (Fragment)
著者Behrmann, E, Behrmann, H.
登録日2023-05-23
公開日2023-11-08
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (2.57 Å)
主引用文献A marine cryptochrome with an inverse photo-oligomerization mechanism.
Nat Commun, 14, 2023
5M4V
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BU of 5m4v by Molmil
X-ray structure of the mambaquaretin-1, a selective antagonist of the vasopressin type 2 receptor
分子名称: CHLORIDE ION, Mambaquaretin-1, S-1,2-PROPANEDIOL
著者Stura, E.A, Vera, L, Ciolek, J, Mourier, G, Gilles, N.
登録日2016-10-19
公開日2017-05-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Green mamba peptide targets type-2 vasopressin receptor against polycystic kidney disease.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
7SBZ
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BU of 7sbz by Molmil
JAR5 Fab bound to fHbp v1.1 crystallized in space group I422
分子名称: CADMIUM ION, Factor H-binding protein, JAR5 Heavy Chain, ...
著者Chesterman, C, Malito, E, Bottomley, M.J.
登録日2021-09-26
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Active Learning for Rapid Design: An iterative AI approach for accelerated vaccine design that combines active machine learning and high-throughput experimental evaluation
To Be Published
7A4R
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BU of 7a4r by Molmil
Structure of DYRK1A in complex with compound 1
分子名称: 2-amino-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A55
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Structure of DYRK1A in complex with compound 8
分子名称: 3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A52
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Structure of DYRK1A in complex with compound 6
分子名称: 3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ...
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A4W
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Structure of DYRK1A in complex with compound 3
分子名称: 6-(4-methoxyphenyl)pyrimidine-2,4-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A5N
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Structure of DYRK1A in complex with compound 34
分子名称: 5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-21
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
6OPU
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HIV-1 Protease NL4-3 K45I, M46I, V82F, I84V Mutant in complex with darunavir
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3
著者Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A.
登録日2019-04-25
公開日2019-09-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
6I8B
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Crystal structure of Spindlin1 in complex with the inhibitor VinSpinIn
分子名称: 2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone, DIMETHYL SULFOXIDE, GLYCINE, ...
著者Johansson, C, Fagan, V, Brennan, P.E, Sorrell, F.J, Krojer, T, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T.
登録日2018-11-19
公開日2018-12-05
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.
J.Med.Chem., 62, 2019
6OPY
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HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, A71V, L76V, V82F, I84V Mutant in complex with darunavir
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3
著者Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A.
登録日2019-04-25
公開日2019-09-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019

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