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PDB: 210 results

8PM3
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BU of 8pm3 by Molmil
Crystal structure of MAP2K6 with a covalent compound GCL94
Descriptor: Dual specificity mitogen-activated protein kinase kinase 6, ~{N}-[3-(2-azanylpyridin-4-yl)phenyl]propanamide
Authors:Wang, G.Q, Seidler, N, Roehm, S, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-06-28
Release date:2023-09-20
Last modified:2025-02-26
Method:X-RAY DIFFRACTION (2 Å)
Cite:Probing the Protein Kinases' Cysteinome by Covalent Fragments.
Angew.Chem.Int.Ed.Engl., 64, 2025
8P7J
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BU of 8p7j by Molmil
Crystal structure of MAP2K6 with a covalent compound GCL96
Descriptor: Dual specificity mitogen-activated protein kinase kinase 6, N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
Authors:Wang, G.Q, Seidler, N, Roehm, S, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-05-30
Release date:2023-07-05
Last modified:2025-02-26
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Probing the Protein Kinases' Cysteinome by Covalent Fragments.
Angew.Chem.Int.Ed.Engl., 64, 2025
3H98
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BU of 3h98 by Molmil
Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative
Descriptor: GLYCEROL, N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase
Authors:Wang, G, Lei, H, Wang, X, Das, D, Mackinnon, C, Montalbetti, C.A.G, Mears, R, Gai, X, Bailey, S, Ruhrmund, D, Hooi, L, Misialek, S, Rajagopalan, R, Cheng, R.K.Y, Barker, J.L, Felicetti, B, Stoycheva, A, Buckman, B, Kossen, K, Seiwert, S, Beigelmana, L.
Deposit date:2009-04-30
Release date:2009-10-13
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:HCV NS5B polymerase inhibitors 2: Synthesis and in vitro activity of (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyridine and azolo[1,5-a]pyrimidine derivatives.
Bioorg.Med.Chem.Lett., 19, 2009
8ZJW
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BU of 8zjw by Molmil
Cryo-EM structure of photosynthetic LH1' complex of Roseospirillum parvum
Descriptor: Alpha subunit of light-harvesting 1 complex, BACTERIOCHLOROPHYLL A, Beta subunit of light-harvesting 1 complex, ...
Authors:Wang, G.-L, Wang, X.-P, Yu, L.-J.
Deposit date:2024-05-15
Release date:2025-01-22
Method:ELECTRON MICROSCOPY (2.35 Å)
Cite:Insights into the divergence of the photosynthetic LH1 complex obtained from structural analysis of the unusual photocomplexes of Roseospirillum parvum.
Commun Biol, 7, 2024
8ZK2
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BU of 8zk2 by Molmil
Cryo-EM structure of photosynthetic LH1-RC core complex of Roseospirillum parvum
Descriptor: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, Alpha subunit of light-harvesting 1 complex, BACTERIOCHLOROPHYLL A, ...
Authors:Wang, G.-L, Wang, X.-P, Yu, L.-J.
Deposit date:2024-05-15
Release date:2025-01-22
Method:ELECTRON MICROSCOPY (2.65 Å)
Cite:Insights into the divergence of the photosynthetic LH1 complex obtained from structural analysis of the unusual photocomplexes of Roseospirillum parvum.
Commun Biol, 7, 2024
6NM3
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BU of 6nm3 by Molmil
NMR structure of WW295
Descriptor: WW295 peptide
Authors:Wang, G, Zarena, D.
Deposit date:2019-01-10
Release date:2020-07-15
Last modified:2024-11-13
Method:SOLUTION NMR
Cite:Two distinct amphipathic peptide antibiotics with systemic efficacy.
Proc.Natl.Acad.Sci.USA, 117, 2020
6NM2
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BU of 6nm2 by Molmil
NMR Structure of WW291
Descriptor: WW291 peptide
Authors:Wang, G, Zarena, D.
Deposit date:2019-01-10
Release date:2020-07-15
Last modified:2024-10-30
Method:SOLUTION NMR
Cite:The pi Configuration of the WWW Motif of a Short Trp-Rich Peptide Is Critical for Targeting Bacterial Membranes, Disrupting Preformed Biofilms, and Killing Methicillin-Resistant Staphylococcus aureus.
Biochemistry, 56, 2017
9F81
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BU of 9f81 by Molmil
Crystal structure of RIOK2 with a covalent compound GCL 47
Descriptor: N-(4-quinazolin-4-ylphenyl)propanamide, Serine/threonine-protein kinase RIO2
Authors:Wang, G.Q, Wydra, V, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2024-05-06
Release date:2025-01-08
Last modified:2025-02-26
Method:X-RAY DIFFRACTION (3.02 Å)
Cite:Probing the Protein Kinases' Cysteinome by Covalent Fragments.
Angew.Chem.Int.Ed.Engl., 64, 2025
1XOG
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BU of 1xog by Molmil
N9 Tern Influenza neuraminidase complexed with a 2,5-Disubstituted tetrahydrofuran-5-carboxylic acid
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEOXY-4-(METHOXYCARBONYL)PENTONIC ACID, Neuraminidase, ...
Authors:Wang, G.T, Wang, S, Gentles, R, Sowin, T, Maring, C.J, Kempf, D.J, Kati, W.M, Stoll, V, Stewart, K.D, Laver, G.
Deposit date:2004-10-06
Release date:2005-01-11
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design, synthesis, and structural analysis of inhibitors of influenza neuraminidase containing a 2,3-disubstituted tetrahydrofuran-5-carboxylic acid core.
Bioorg.Med.Chem.Lett., 15, 2005
9F31
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BU of 9f31 by Molmil
Crystal structure of MELK with a covalent compound GCL 99
Descriptor: Maternal embryonic leucine zipper kinase, N-[4-(1H-indazol-5-yl)phenyl]propanamide
Authors:Wang, G.Q, Seidler, N, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2024-04-24
Release date:2025-03-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Probing the Protein Kinases' Cysteinome by Covalent Fragments.
Angew.Chem.Int.Ed.Engl., 64, 2025
9F32
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BU of 9f32 by Molmil
Crystal structure of ULK1 with a covalent compound GCL 99
Descriptor: N-[4-(1H-indazol-5-yl)phenyl]propanamide, Serine/threonine-protein kinase ULK1
Authors:Wang, G.Q, Seidler, N, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2024-04-24
Release date:2025-01-08
Last modified:2025-02-26
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Probing the Protein Kinases' Cysteinome by Covalent Fragments.
Angew.Chem.Int.Ed.Engl., 64, 2025
1XOE
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BU of 1xoe by Molmil
N9 Tern influenza neuraminidase complexed with (2R,4R,5R)-5-(1-Acetylamino-3-methyl-butyl-pyrrolidine-2, 4-dicarobyxylic acid 4-methyl esterdase complexed with
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PROLINE, Neuraminidase, ...
Authors:Wang, G.T, Wang, S, Gentles, R, Sowin, T, Maring, C.J, Kempf, D.J, Kati, W.M, Stoll, V, Stewart, K.D, Laver, G.
Deposit date:2004-10-06
Release date:2005-01-11
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design, synthesis, and structural analysis of inhibitors of influenza neuraminidase containing a 2,3-disubstituted tetrahydrofuran-5-carboxylic acid core.
Bioorg.Med.Chem.Lett., 15, 2005
1VM5
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BU of 1vm5 by Molmil
Solution structure of micelle-bound aurein 1.2, an antimicrobial and anticancer peptide from an Australian frog
Descriptor: peptide A5 or aurein 1.2
Authors:Wang, G, Li, X.
Deposit date:2004-08-31
Release date:2004-12-07
Last modified:2024-11-06
Method:SOLUTION NMR
Cite:Correlation of Three-dimensional Structures with the Antibacterial Activity of a Group of Peptides Designed Based on a Nontoxic Bacterial Membrane Anchor.
J.Biol.Chem., 280, 2005
1VM2
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BU of 1vm2 by Molmil
Solution structure of an anticancer peptide designed based on the N-terminal sequence of E. coli enzyme IIA (Glucose)
Descriptor: peptide A2
Authors:Wang, G, Li, X.
Deposit date:2004-08-31
Release date:2004-12-07
Last modified:2024-10-16
Method:SOLUTION NMR
Cite:Correlation of Three-dimensional Structures with the Antibacterial Activity of a Group of Peptides Designed Based on a Nontoxic Bacterial Membrane Anchor.
J.Biol.Chem., 280, 2005
1VM4
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BU of 1vm4 by Molmil
Solution structure of an antibacterial and antitumor peptide designed based on the N-terminal membrane anchor of E. coli enzyme IIA (Glucose)
Descriptor: peptide A4
Authors:Wang, G, Li, X.
Deposit date:2004-08-31
Release date:2004-12-07
Last modified:2024-10-30
Method:SOLUTION NMR
Cite:Correlation of Three-dimensional Structures with the Antibacterial Activity of a Group of Peptides Designed Based on a Nontoxic Bacterial Membrane Anchor.
J.Biol.Chem., 280, 2005
1VM3
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BU of 1vm3 by Molmil
Solution structure of a membrane-targeting peptide designed based on the N-terminal sequence of E. coli enzyme IIA (Glucose)
Descriptor: peptide A3
Authors:Wang, G, Li, X.
Deposit date:2004-08-31
Release date:2004-12-07
Last modified:2024-11-13
Method:SOLUTION NMR
Cite:Correlation of Three-dimensional Structures with the Antibacterial Activity of a Group of Peptides Designed Based on a Nontoxic Bacterial Membrane Anchor.
J.Biol.Chem., 280, 2005
8Q1Z
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BU of 8q1z by Molmil
Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to JA-296
Descriptor: 2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile, Serine/threonine-protein kinase VRK2
Authors:Wang, G.Q, Amrhein, J.A, Knapp, S.
Deposit date:2023-08-01
Release date:2023-08-16
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to JA-296
To Be Published
6XSP
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BU of 6xsp by Molmil
Crystal structure of E.coli DsbA in complex with 2-(2,6-bis(3-methoxyphenyl)benzofuran-3-yl)acetic acid
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [2,6-bis(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
Authors:Wang, G, Heras, B.
Deposit date:2020-07-15
Release date:2021-08-11
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds.
Bioorg.Med.Chem., 45, 2021
6XSQ
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BU of 6xsq by Molmil
Crystal structure of E.coli DsbA in complex with 2-(6-(3-methoxyphenyl)-2-(4-methoxyphenyl)benzofuran-3-yl)acetic acid
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
Authors:Wang, G, Heras, B.
Deposit date:2020-07-16
Release date:2021-08-11
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds.
Bioorg.Med.Chem., 45, 2021
6XT3
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BU of 6xt3 by Molmil
Crystal structure of E.coli DsbA in complex with 3-(3-(carboxymethyl)-6-(3-methoxyphenyl)benzofuran-2-yl)benzoic acid
Descriptor: 3-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Wang, G, Heras, B.
Deposit date:2020-07-17
Release date:2021-08-11
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds.
Bioorg.Med.Chem., 45, 2021
6PVY
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BU of 6pvy by Molmil
E.coli DsbA in complex with benzofuran compound 26 ([6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid)
Descriptor: COPPER (II) ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Wang, G, Heras, B.
Deposit date:2019-07-21
Release date:2019-12-25
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
6PVZ
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BU of 6pvz by Molmil
E.coli DsbA in complex with benzofuran compound 28 ((6-benzyl-1-benzofuran-3-yl)acetic acid)
Descriptor: (6-benzyl-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Wang, G, Heras, B.
Deposit date:2019-07-21
Release date:2019-12-25
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
1NH9
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BU of 1nh9 by Molmil
Crystal Structure of a DNA Binding Protein Mja10b from the hyperthermophile Methanococcus jannaschii
Descriptor: DNA-binding protein Alba
Authors:Wang, G, Bartlam, M, Guo, R, Yang, H, Xue, H, Liu, Y, Huang, L, Rao, Z.
Deposit date:2002-12-19
Release date:2003-12-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of a DNA binding protein from the hyperthermophilic euryarchaeon Methanococcus jannaschii
Protein Sci., 12, 2003
9FR2
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BU of 9fr2 by Molmil
CDK2 in complex with WEIZ-WX-04-001
Descriptor: 4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonyl fluoride, Cyclin-dependent kinase 2
Authors:Wang, G.Q, Liu, Y.H, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2024-06-18
Release date:2024-09-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:CDK2 in complex with WEIZ-WX-04-001
To Be Published
9FET
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BU of 9fet by Molmil
Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to JA-47
Descriptor: Serine/threonine-protein kinase VRK2, [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
Authors:Wang, G.Q, Amrhein, J.A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2024-05-21
Release date:2024-09-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to JA-47
To Be Published

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PDB entries from 2025-07-30

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