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6G02
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BU of 6g02 by Molmil
Complex of neuraminidase from H1N1 influenza virus with tamiphosphor omega-azidohexyl ester
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium, ...
Authors:Pachl, P, Pokorna, J.
Deposit date:2018-03-15
Release date:2019-01-23
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:DNA-linked inhibitor antibody assay (DIANA) as a new method for screening influenza neuraminidase inhibitors.
Biochem. J., 475, 2018
7ZD3
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BU of 7zd3 by Molmil
Crystal structure of Pseudomonas aeruginosa S-adenosyl-L-homocysteine hydrolase inhibited by Zn2+ ions
Descriptor: 1,3-PROPANDIOL, 1,4-BUTANEDIOL, ADENOSINE, ...
Authors:Malecki, P.H, Gawel, M, Brzezinski, K.
Deposit date:2022-03-29
Release date:2023-04-19
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A closer look at molecular mechanisms underlying inhibition of S -adenosyl-L-homocysteine hydrolase by transition metal cations.
Chem.Commun.(Camb.), 60, 2024
2PRK
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BU of 2prk by Molmil
SYNCHROTRON X-RAY DATA COLLECTION AND RESTRAINED LEAST-SQUARES REFINEMENT OF THE CRYSTAL STRUCTURE OF PROTEINASE K AT 1.5 ANGSTROMS RESOLUTION
Descriptor: CALCIUM ION, PROTEINASE K
Authors:Betzel, C, Pal, G.P, Saenger, W.
Deposit date:1987-11-30
Release date:1988-04-16
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Synchrotron X-ray data collection and restrained least-squares refinement of the crystal structure of proteinase K at 1.5 A resolution.
Acta Crystallogr.,Sect.B, 44, 1988
5ZRM
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BU of 5zrm by Molmil
Phosphoglycerate mutase 1 complexed with a small molecule inhibitor In-AC
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate, CHLORIDE ION, ...
Authors:Jiang, L.L, Zhou, L.
Deposit date:2018-04-24
Release date:2019-05-01
Last modified:2025-04-09
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Phosphoglycerate mutase 1 complexed with a small molecule inhibitor In-AC
To Be Published
7ZD2
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BU of 7zd2 by Molmil
Crystal structure of Pseudomonas aeruginosa S-adenosyl-L-homocysteine hydrolase inhibited by Co2+ ions.
Descriptor: 1,3-PROPANDIOL, 1,4-BUTANEDIOL, ADENOSINE, ...
Authors:Malecki, P.H, Gawel, M, Brzezinski, K.
Deposit date:2022-03-29
Release date:2023-04-19
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:A closer look at molecular mechanisms underlying inhibition of S -adenosyl-L-homocysteine hydrolase by transition metal cations.
Chem.Commun.(Camb.), 60, 2024
6PHS
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BU of 6phs by Molmil
Protein Tyrosine Phosphatase 1B (1-301), P185A mutant, vanadate bound state
Descriptor: GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1, VANADATE ION
Authors:Cui, D.S, Lipchock, J.M, Loria, J.P.
Deposit date:2019-06-25
Release date:2019-08-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.129 Å)
Cite:Uncovering the Molecular Interactions in the Catalytic Loop That Modulate the Conformational Dynamics in Protein Tyrosine Phosphatase 1B.
J.Am.Chem.Soc., 141, 2019
7TCE
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BU of 7tce by Molmil
Crystal structure of delta sub IV Rhodobacter Sphaeroides bc1 with the antimalarial drug atovaquone.
Descriptor: 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione, Cytochrome b, ...
Authors:Esser, L, Xia, D, Zhou, F.
Deposit date:2021-12-23
Release date:2023-01-18
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (3.85 Å)
Cite:Crystal structure of delta sub IV Rhodobacter Sphaeroides bc1 with the antimalarial drug atovaquone.
To Be Published
8QUD
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BU of 8qud by Molmil
Cryo-EM Structure of Human Kv3.1 in Complex with Modulator AUT5
Descriptor: (5R)-5-ethyl-3-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-yl)imidazolidine-2,4-dione, 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, CHOLESTEROL HEMISUCCINATE, ...
Authors:Chi, G, Mckinley, G, Marsden, B, Pike, A.C.W, Ye, M, Brooke, L.M, Bakshi, S, Lakshminarayana, B, Pilati, N, Marasco, A, Gunthorpe, M, Alvaro, G.S, Large, C.H, Williams, E, Sauer, D.B.
Deposit date:2023-10-16
Release date:2024-04-03
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:The binding and mechanism of a positive allosteric modulator of Kv3 channels.
Nat Commun, 15, 2024
7ZKA
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BU of 7zka by Molmil
ABCB1 V978C mutant (mABCB1) in the outward facing state bound to AAC
Descriptor: (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent translocase ABCB1, ...
Authors:Parey, K, Januliene, D, Gewering, T, Urbatsch, I, Zhang, Q, Moeller, A.
Deposit date:2022-04-12
Release date:2023-04-26
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
7ZK5
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BU of 7zk5 by Molmil
ABCB1 L335C mutant (mABCB1) in the outward facing state bound to AAC
Descriptor: (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent translocase ABCB1, ...
Authors:Parey, K, Januliene, D, Gewering, T, Moeller, A.
Deposit date:2022-04-12
Release date:2023-04-26
Last modified:2024-11-20
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
3KK0
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BU of 3kk0 by Molmil
Crystal structure of partially folded intermediate state of peptidyl-tRNA hydrolase from Mycobacterium smegmatis
Descriptor: 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, DI(HYDROXYETHYL)ETHER, ...
Authors:Kumar, A, Singh, N, Yadav, R, Sharma, S, Arora, A, Singh, T.P.
Deposit date:2009-11-04
Release date:2010-11-10
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structures of Fully-Folded Native and Partially-Folded Intermediate States of Peptidyl-tRNA Hydrolase from Mycobacterium smegmatis
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
6A9S
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BU of 6a9s by Molmil
The crystal structure of vaccinia virus A26 (residues 1-397)
Descriptor: 1,2-ETHANEDIOL, Protein A26
Authors:Wang, H.C, Ko, T.Z, Luo, Y.C, Liao, Y.T, Chang, W.
Deposit date:2018-07-16
Release date:2019-06-12
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Vaccinia viral A26 protein is a fusion suppressor of mature virus and triggers membrane fusion through conformational change at low pH.
Plos Pathog., 15, 2019
5L7F
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BU of 5l7f by Molmil
Crystal structure of MMP12 mutant K421A in complex with RXP470.1 conjugated with fluorophore Cy5,5 in space group P21.
Descriptor: 1,2-ETHANEDIOL, BROMIDE ION, CALCIUM ION, ...
Authors:Tepshi, L, Bordenave, T, Rouanet-Mehouas, C, Devel, L, Dive, V, Stura, E.A.
Deposit date:2016-06-03
Release date:2016-09-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synthesis and in Vitro and in Vivo Evaluation of MMP-12 Selective Optical Probes.
Bioconjug.Chem., 27, 2016
6DJ3
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BU of 6dj3 by Molmil
Crystal structure of CNNM2 cyclic nucleotide-binding homology domain
Descriptor: 1,2-ETHANEDIOL, Metal transporter CNNM2
Authors:Chen, Y.S, Gehring, K.
Deposit date:2018-05-24
Release date:2018-10-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The cyclic nucleotide-binding homology domain of the integral membrane protein CNNM mediates dimerization and is required for Mg2+efflux activity.
J. Biol. Chem., 293, 2018
6TG1
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BU of 6tg1 by Molmil
Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21b
Descriptor: 1,2-ETHANEDIOL, Epidermal growth factor receptor, SODIUM ION, ...
Authors:Niggenaber, J, Mueller, M.P, Rauh, D.
Deposit date:2019-11-14
Release date:2020-09-30
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
7ZK8
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BU of 7zk8 by Molmil
ABCB1 L971C mutant (mABCB1) in the outward facing state bound to AAC
Descriptor: (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent translocase ABCB1, ...
Authors:Parey, K, Januliene, D, Gewering, T, Moeller, A.
Deposit date:2022-04-12
Release date:2023-04-26
Last modified:2024-11-13
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
7ABJ
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BU of 7abj by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1361
Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one, ...
Authors:Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G.
Deposit date:2020-09-07
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:hPDE4D2 structure with inhibitor NPD-1361
To be published
8R15
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BU of 8r15 by Molmil
Crystal structure of Fusarium oxysporum NADase I
Descriptor: GLYCEROL, TNT domain-containing protein, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Kallio, J.P, Ferrario, E, Stromland, O, Ziegler, M.
Deposit date:2023-11-01
Release date:2024-07-03
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Evolution of fungal tuberculosis necrotizing toxin (TNT) domain-containing enzymes reveals divergent adaptations to enhance NAD cleavage.
Protein Sci., 33, 2024
6DPC
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BU of 6dpc by Molmil
Crystal Structure of Bacillus Halodurans Ribonuclease H1 in Complex with an RNA/DNA Hybrid: Reaction in 12 mM Mn2+ and 200 mM K+ for 40 s at 21 C
Descriptor: 1,2-ETHANEDIOL, DNA (5'-D(*CP*GP*AP*TP*GP*T)-3'), GLYCEROL, ...
Authors:Samara, N.L, Yang, W.
Deposit date:2018-06-09
Release date:2018-08-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Cation trafficking propels RNA hydrolysis.
Nat. Struct. Mol. Biol., 25, 2018
7O8C
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BU of 7o8c by Molmil
Structure of SGBP BO2743 from Bacteroides ovatus
Descriptor: 2-HYDROXYETHYL DISULFIDE, AZIDE ION, BETA-MERCAPTOETHANOL, ...
Authors:Correia, V.C, Trovao, F, Pinheiro, B.A, Palma, A.S, Carvalho, A.L.
Deposit date:2021-04-15
Release date:2021-12-08
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Mapping Molecular Recognition of beta 1,3-1,4-Glucans by a Surface Glycan-Binding Protein from the Human Gut Symbiont Bacteroides ovatus.
Microbiol Spectr, 9, 2021
5IXT
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BU of 5ixt by Molmil
The crystal structure of the Arabidopsis receptor kinase HAESA LRR ectdomain in complex with a N-terminal extended IDA peptide hormone ligand.
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Santiago, J, Hothorn, M.
Deposit date:2016-03-23
Release date:2016-04-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Mechanistic insight into a peptide hormone signaling complex mediating floral organ abscission.
Elife, 5, 2016
6NNJ
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BU of 6nnj by Molmil
Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to CH31 scFv in Complex with Crystallization Chaperones 3H109L Fab and 35O22 scFv at 3.1 Angstrom
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 35O22 scFv heavy chain, ...
Authors:Lai, Y.-T, Kwong, P.D.
Deposit date:2019-01-15
Release date:2019-02-27
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Improvement of antibody functionality by structure-guided paratope engraftment.
Nat Commun, 10, 2019
6TF0
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BU of 6tf0 by Molmil
Crystal structure of the ADP-binding domain of the NAD+ riboswitch with Nicotinamide adenine dinucleotide, reduced (NADH)
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Chains: A, MAGNESIUM ION, ...
Authors:Huang, L, Lilley, D.M.J.
Deposit date:2019-11-12
Release date:2020-09-23
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure and ligand binding of the ADP-binding domain of the NAD+ riboswitch.
Rna, 26, 2020
6PFW
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BU of 6pfw by Molmil
Protein Tyrosine Phosphatase 1B (1-301), T177A mutant, apo state
Descriptor: ACETATE ION, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1
Authors:Cui, D.S, Lipchock, J.M, Loria, J.P.
Deposit date:2019-06-22
Release date:2019-08-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Uncovering the Molecular Interactions in the Catalytic Loop That Modulate the Conformational Dynamics in Protein Tyrosine Phosphatase 1B.
J.Am.Chem.Soc., 141, 2019

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