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5LJY
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BU of 5ljy by Molmil
Structure of hantavirus envelope glycoprotein Gc in complex with scFv A5
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT HEXAMMINE(III), Envelopment polyprotein, ...
Authors:Guardado-Calvo, P, Stettner, E, Jeffers, S.A, Rey, F.A.
Deposit date:2016-07-20
Release date:2016-09-14
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (3 Å)
Cite:Mechanistic Insight into Bunyavirus-Induced Membrane Fusion from Structure-Function Analyses of the Hantavirus Envelope Glycoprotein Gc.
Plos Pathog., 12, 2016
7O7A
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BU of 7o7a by Molmil
Structure of the PL6 family alginate lyase Pedsa0632 from Pseudopedobacter saltans
Descriptor: Aliginate lyase
Authors:Ballut, L, Violot, S, Carrique, L, Aghajari, N.
Deposit date:2021-04-13
Release date:2021-07-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Exploring molecular determinants of polysaccharide lyase family 6-1 enzyme activity.
Glycobiology, 31, 2021
4WA1
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BU of 4wa1 by Molmil
The crystal structure of hemagglutinin from a H3N8 influenza virus isolated from New England harbor seals
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ...
Authors:Yang, H, Villanueva, J.M, Gubareva, L.V, Stevens, J.
Deposit date:2014-08-28
Release date:2015-01-14
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.898 Å)
Cite:Structural and Functional Analysis of Surface Proteins from an A(H3N8) Influenza Virus Isolated from New England Harbor Seals.
J.Virol., 89, 2015
5LJT
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BU of 5ljt by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 4-((1-phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide inhibitor
Descriptor: 4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Ferraroni, M, Supuran, C.
Deposit date:2016-07-19
Release date:2017-06-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1 Å)
Cite:Benzenesulfonamides Incorporating Flexible Triazole Moieties Are Highly Effective Carbonic Anhydrase Inhibitors: Synthesis and Kinetic, Crystallographic, Computational, and Intraocular Pressure Lowering Investigations.
J. Med. Chem., 59, 2016
7O79
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BU of 7o79 by Molmil
Structure of the PL6 family polysaccharide lyase Pedsa3628 from Pseudopedobacter saltans
Descriptor: PHOSPHATE ION, Poly(Beta-D-mannuronate) lyase
Authors:Ballut, L, Violot, S, Carrique, L, Aghajari, N.
Deposit date:2021-04-13
Release date:2021-07-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Exploring molecular determinants of polysaccharide lyase family 6-1 enzyme activity.
Glycobiology, 31, 2021
7O4Y
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BU of 7o4y by Molmil
m971 Fab in complex with anti-Kappa VHH domain
Descriptor: Anti-Kappa VHH domain, m971 Fab heavy chain, m971 Fab light chain
Authors:Ereno-Orbea, J, Sicard, T, Julien, J.P.
Deposit date:2021-04-07
Release date:2021-07-28
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural details of monoclonal antibody m971 recognition of the membrane-proximal domain of CD22.
J.Biol.Chem., 297, 2021
5LLO
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BU of 5llo by Molmil
Crystal structure of human carbonic anhydrase isozyme XII with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hy-droxyethyl)sulfonyl]benzenesulfonamide
Descriptor: 1,2-ETHANEDIOL, 3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2016-07-28
Release date:2017-08-16
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
PeerJ, 6, 2018
7OPG
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BU of 7opg by Molmil
Crystal structure of CLK1 in complex with compound 2 (CC513)
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol, Dual specificity protein kinase CLK1, ...
Authors:Chaikuad, A, Routier, S, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-05-31
Release date:2021-07-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Crystal structure of CLK1 in complex with compound 2 (CC513)
To Be Published
5LLP
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BU of 5llp by Molmil
Crystal structure of human carbonic anhydrase isozyme XII with 3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Descriptor: 3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ZINC ION
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2016-07-28
Release date:2017-08-16
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
PeerJ, 6, 2018
7O78
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BU of 7o78 by Molmil
Structure of the PL6 family chondroitinase B from Pseudopedobacter saltans, Pedsa3807
Descriptor: Polysaccharide lyase from Pseudopedobacter saltans, Pedsa3807
Authors:Ballut, L, Violot, S, Carrique, L, Aghajari, N.
Deposit date:2021-04-13
Release date:2021-07-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Exploring molecular determinants of polysaccharide lyase family 6-1 enzyme activity.
Glycobiology, 31, 2021
5LMD
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BU of 5lmd by Molmil
The crystal structure of hCA II in complex with a benzoxaborole inhibitor
Descriptor: 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea, Carbonic anhydrase 2, ZINC ION
Authors:De Simone, G, Alterio, V, Esposito, D, Di Fiore, A.
Deposit date:2016-07-29
Release date:2016-10-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52, 2016
5LMB
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BU of 5lmb by Molmil
HUMAN SPLEEN TYROSINE KINASE KINASE DOMAIN IN COMPLEX WITH AZANAPHTHYRIDINE INHIBITOR
Descriptor: 7-[6-(dimethylamino)pyridin-3-yl]-~{N}-[[(3~{S})-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine, GLYCEROL, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M.
Deposit date:2016-07-29
Release date:2016-09-14
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Optimisation of a novel series of potent and orally bioavailable azanaphthyridine SYK inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
7OPS
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BU of 7ops by Molmil
Crystal structure of haspin in complex with ZW282 (compound 2a)
Descriptor: 2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline, GLYCEROL, Serine/threonine-protein kinase haspin
Authors:Chaikuad, A, Anizon, F, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-06-01
Release date:2021-07-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity.
Eur.J.Med.Chem., 236, 2022
5LMY
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BU of 5lmy by Molmil
Solution structure of the m-pmv myristoylated matrix protein
Descriptor: Matrix protein p10
Authors:Prchal, J, Hrabal, R.
Deposit date:2016-08-02
Release date:2016-10-05
Last modified:2025-04-09
Method:SOLUTION NMR
Cite:Membrane Interactions of the Mason-Pfizer Monkey Virus Matrix Protein and Its Budding Deficient Mutants.
J.Mol.Biol., 428, 2016
7OO4
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BU of 7oo4 by Molmil
HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridine Dye
Descriptor: 4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline, CHLORIDE ION, Haloalkane dehalogenase
Authors:Stein, A, Liang, A.D.
Deposit date:2021-05-26
Release date:2021-07-21
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridium Dye.
Chembiochem, 22, 2021
5LN4
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BU of 5ln4 by Molmil
Crystal structure of self-complemented PsaA, the major subunit of pH 6 antigen from Yersinia pests, in complex with choline
Descriptor: CHOLINE ION, pH 6 antigen,pH 6 antigen
Authors:Pakharukova, N.A, Roy, S, Rahman, M.M, Tuitilla, M, Zavialov, A.V.
Deposit date:2016-08-03
Release date:2016-08-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Structural basis for Myf and Psa fimbriae-mediated tropism of pathogenic strains of Yersinia for host tissues.
Mol.Microbiol., 102, 2016
7ORE
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BU of 7ore by Molmil
Crystal structure of JNK3 in complex with light-activated covalent inhibitor MR-II-249 with both non-covalent and covalent binding modes (compound 4)
Descriptor: 1,2-ETHANEDIOL, 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide, Mitogen-activated protein kinase 10
Authors:Chaikuad, A, Reynders, M, Trauner, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-06-05
Release date:2021-07-21
Last modified:2025-10-01
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Controlling the Covalent Reactivity of a Kinase Inhibitor with Light.
Angew.Chem.Int.Ed.Engl., 60, 2021
7ONY
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BU of 7ony by Molmil
Crystal structure of PBP3 from P. aeruginosa
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Freischem, S, Grimm, I, Weiergraeber, O.H.
Deposit date:2021-05-26
Release date:2021-08-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
7ONO
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BU of 7ono by Molmil
Crystal structure of PBP3 transpeptidase domain from E. coli
Descriptor: Peptidoglycan D,D-transpeptidase FtsI, trimethylamine oxide
Authors:Freischem, S, Grimm, I, Weiergraeber, O.H.
Deposit date:2021-05-25
Release date:2021-08-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
5LOC
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BU of 5loc by Molmil
Crystal structure of the engineered D-Amino Acid Dehydrogenase (DAADH)
Descriptor: Meso-diaminopimelate D-dehydrogenase
Authors:Dunstan, M.S, Gahloth, D.
Deposit date:2016-08-09
Release date:2017-08-16
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Single-biocatalyst synthesis of enantiopure D-arylalanines exploiting an engineered D-amino acid dehydrogenase
To Be Published
7OOV
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BU of 7oov by Molmil
Crystal structure of PIM1 in complex with ARC-1411
Descriptor: 1,2-ETHANEDIOL, Inhibitor ARC-1411, SULFATE ION, ...
Authors:Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-05-28
Release date:2021-08-04
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
7OOX
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BU of 7oox by Molmil
Crystal structure of PIM1 in complex with ARC-3126
Descriptor: 1,2-ETHANEDIOL, Inhibitor ARC-3126, PHOSPHATE ION, ...
Authors:Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-05-28
Release date:2021-08-04
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
7ONZ
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BU of 7onz by Molmil
Crystal structure of PBP3 from P. aeruginosa
Descriptor: GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI
Authors:Freischem, S, Grimm, I, Weiergraeber, O.H.
Deposit date:2021-05-26
Release date:2021-08-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
7ONK
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BU of 7onk by Molmil
Crystal structure of PBP3 from P. aeruginosa in complex with AIC499
Descriptor: (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid, CHLORIDE ION, GLYCEROL, ...
Authors:Freischem, S, Grimm, I, Weiergraeber, O.H.
Deposit date:2021-05-25
Release date:2021-08-04
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
7ONW
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BU of 7onw by Molmil
Crystal structure of PBP3 from E. coli in complex with AIC499
Descriptor: (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, PHOSPHATE ION, ...
Authors:Freischem, S, Grimm, I, Weiergraeber, O.H.
Deposit date:2021-05-26
Release date:2021-08-04
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021

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数据于2025-10-15公开中

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