8E63
 
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl sulfane inhibitor | | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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5ENE
 | | Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with 5-Amino-2-benzyl-1,3-oxazole-4-carbonitrile (SGC - Diamond I04-1 fragment screening) | | Descriptor: | 5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile, PH-interacting protein | | Authors: | Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Amin, J, Szykowska, A, Burgess-Brown, N, Spencer, J, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-09 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
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5ENC
 | | Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with N-(2,6-Dichlorobenzyl)acetamide (SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, PH-interacting protein, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide | | Authors: | Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-09 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
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1P9D
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5S8H
 | | XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00964e (space group C2) | | Descriptor: | 3-methylpyridin-2-ol, PH-interacting protein | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2020-12-17 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | XChem group deposition
To Be Published
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5S8O
 | | XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N01460c (space group P212121) | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, N-(4-chloro-2-methylphenyl)acetamide, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2020-12-17 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | XChem group deposition
To Be Published
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5S8I
 | | XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N01186d (space group C2) | | Descriptor: | N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide, PH-interacting protein | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2020-12-17 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | XChem group deposition
To Be Published
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5S8E
 | | XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00531b (space group C2) | | Descriptor: | 2,3-dihydro-1,4-benzodioxine-5-carboxamide, PH-interacting protein | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2020-12-17 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | XChem group deposition
To Be Published
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5S8N
 | | XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with E07179c (space group C2) | | Descriptor: | 3-methyl-3,4-dihydroquinazolin-2(1H)-one, PH-interacting protein | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2020-12-17 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | XChem group deposition
To Be Published
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5EWK
 | | Scabin toxin from Streptomyces Scabies in complex with inhibitor PJ34 | | Descriptor: | N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE, Putative ADP-Ribosyltransferase Scabin | | Authors: | Ravulapalli, R, Lyons, B, Merrill, A.R. | | Deposit date: | 2015-11-20 | | Release date: | 2016-03-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Scabin, a Novel DNA-acting ADP-ribosyltransferase from Streptomyces scabies.
J.Biol.Chem., 291, 2016
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5EWY
 | | Scabin toxin from Streptomyces Scabies in complex with inhibitor P6E | | Descriptor: | 4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid, Putative ADP-Ribosyltransferase Scabin | | Authors: | Ravulapalli, R, Lyons, B, Merrill, A.R. | | Deposit date: | 2015-11-22 | | Release date: | 2016-03-23 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Scabin, a Novel DNA-acting ADP-ribosyltransferase from Streptomyces scabies.
J.Biol.Chem., 291, 2016
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7T3H
 | | MicroED structure of Dynobactin | | Descriptor: | TRP-ASN-SER-ASN-VAL-HIS-SER-TYR-ARG-PHE | | Authors: | Yoo, B.-K, Kaiser, J.T, Rees, D.C, Miller, R.D, Iinishi, A, Lewis, K, Bowman, S. | | Deposit date: | 2021-12-07 | | Release date: | 2022-10-19 | | Method: | ELECTRON CRYSTALLOGRAPHY (1.05 Å) | | Cite: | Computational identification of a systemic antibiotic for gram-negative bacteria.
Nat Microbiol, 7, 2022
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8IJS
 | | anti-VEGF nanobody mutant | | Descriptor: | ZINC ION, anti-VEGF nanobody | | Authors: | Qian, F, Zhu, S.Q. | | Deposit date: | 2023-02-28 | | Release date: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | Polymorphic nanobody crystals as long-acting intravitreal therapy for wet age-related macular degeneration.
Bioeng Transl Med, 8, 2023
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8IIU
 | | anti-VEGF nanobody | | Descriptor: | SULFATE ION, anti-VEGF nanobody | | Authors: | Qian, F, Zhu, S.Q. | | Deposit date: | 2023-02-24 | | Release date: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Polymorphic nanobody crystals as long-acting intravitreal therapy for wet age-related macular degeneration.
Bioeng Transl Med, 8, 2023
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8IJZ
 | | anti-VEGF mutant | | Descriptor: | anti-VEGF nanobody | | Authors: | Qian, F, Zhu, S.Q. | | Deposit date: | 2023-02-28 | | Release date: | 2023-12-27 | | Method: | ELECTRON CRYSTALLOGRAPHY (2.1 Å) | | Cite: | Polymorphic nanobody crystals as long-acting intravitreal therapy for wet age-related macular degeneration.
Bioeng Transl Med, 8, 2023
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6BZ2
 | | Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2017-12-22 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Design of Highly Potent, Dual-Acting and Central-Nervous-System-Penetrating HIV-1 Protease Inhibitors with Excellent Potency against Multidrug-Resistant HIV-1 Variants.
ChemMedChem, 13, 2018
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3F51
 | | Crystal Structure of the clp gene regulator ClgR from Corynebacterium glutamicum | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, Clp gene regulator (ClgR) | | Authors: | Russo, S, Schweitzer, J.E, Polen, T, Bott, M, Pohl, E. | | Deposit date: | 2008-11-03 | | Release date: | 2008-11-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of the caseinolytic protease gene regulator, a transcriptional activator in actinomycetes
J.Biol.Chem., 284, 2009
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6ZG3
 | | the structure of ECF PanT transporter in a complex with a nanobody | | Descriptor: | CA14381 nanobody, CITRIC ACID, Conserved hypothetical membrane protein, ... | | Authors: | Setyawati, I, Guskov, A, Slotboom, D.J. | | Deposit date: | 2020-06-18 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | In vitro reconstitution of dynamically interacting integral membrane subunits of energy-coupling factor transporters.
Elife, 9, 2020
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5MHD
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5NCZ
 | | mPI3Kd IN COMPLEX WITH inh1 | | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Petersen, J. | | Deposit date: | 2017-03-06 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
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5NCY
 | | mPI3Kd IN COMPLEX WITH inh1 | | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ... | | Authors: | Petersen, J. | | Deposit date: | 2017-03-06 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
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6QDV
 | | Human post-catalytic P complex spliceosome | | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent RNA helicase DHX8, ... | | Authors: | Fica, S.M, Oubridge, C, Wilkinson, M.E, Newman, A.J, Nagai, K. | | Deposit date: | 2019-01-03 | | Release date: | 2019-02-20 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | A human postcatalytic spliceosome structure reveals essential roles of metazoan factors for exon ligation.
Science, 363, 2019
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3A4R
 | | The crystal structure of SUMO-like domain 2 in Nip45 | | Descriptor: | 1,2-ETHANEDIOL, NFATC2-interacting protein, SULFATE ION | | Authors: | Sekiyama, N, Arita, K, Ikeda, Y, Ariyoshi, M, Tochio, H, Saitoh, H, Shirakawa, M. | | Deposit date: | 2009-07-14 | | Release date: | 2010-02-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structural basis for regulation of poly-SUMO chain by a SUMO-like domain of Nip45
Proteins, 78, 2009
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4Z37
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1P9C
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