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8OLY
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BU of 8oly by Molmil
Structure of Oceanobacillus iheyensis group II intron post first step of splicing in the presence of K+, Mg2+ and intronistat B
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5'-exon, Group IIC intron, ...
Authors:Silvestri, I, Marcia, M.
Deposit date:2023-03-30
Release date:2024-06-19
Last modified:2024-07-03
Method:X-RAY DIFFRACTION (3.11 Å)
Cite:Targeting the conserved active site of splicing machines with specific and selective small molecule modulators.
Nat Commun, 15, 2024
7NGR
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BU of 7ngr by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
7NGS
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BU of 7ngs by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-pentyl-piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
8P3R
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BU of 8p3r by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK4
Descriptor: 9~{H}-purine, Chemotaxis protein CheA
Authors:Adhav, A, Marina, A.
Deposit date:2023-05-18
Release date:2024-06-12
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK4
To Be Published
5E6F
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BU of 5e6f by Molmil
Canarypox virus resolvase
Descriptor: CNPV261 Holliday junction resolvase protein, D(-)-TARTARIC ACID, MAGNESIUM ION
Authors:Li, H, Hwang, Y, Perry, K, Bushman, F.D, Van Duyne, G.D.
Deposit date:2015-10-09
Release date:2016-03-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure and Metal Binding Properties of a Poxvirus Resolvase.
J.Biol.Chem., 291, 2016
5VB7
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BU of 5vb7 by Molmil
X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an agonist and SRC2 peptide
Descriptor: N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea, Nuclear receptor ROR-gamma, SRC2 chimera, ...
Authors:Li, X.
Deposit date:2017-03-28
Release date:2017-06-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.335 Å)
Cite:Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
8W9H
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BU of 8w9h by Molmil
Crystal structure of anti-human CLEC12A antibody 50C1
Descriptor: 1,2-ETHANEDIOL, SULFATE ION, anti-human CLEC12A antibody 50C1 Fab Heavy chain, ...
Authors:Mori, S, Nagae, M, Yamasaki, S.
Deposit date:2023-09-05
Release date:2024-03-06
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of the complex of CLEC12A and an antibody that interferes with binding of diverse ligands.
Int.Immunol., 36, 2024
7NFJ
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BU of 7nfj by Molmil
A heptameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-L28Y.
Descriptor: CC-Type2-(LaId)4-L28Y
Authors:Rhys, G.G, Dawson, W.M, Brady, R.L, Woolfson, D.N.
Deposit date:2021-02-07
Release date:2022-03-02
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
5VAW
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BU of 5vaw by Molmil
Fusion of Maltose-binding Protein and PilA from Acinetobacter baumannii AB5075
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, GLUTAMIC ACID, LYSINE, ...
Authors:Piepenbrink, K.H, Sundberg, E.J.
Deposit date:2017-03-28
Release date:2018-03-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:The structure of PilA fromAcinetobacter baumanniiAB5075 suggests a mechanism for functional specialization inAcinetobactertype IV pili.
J. Biol. Chem., 294, 2019
7NGG
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BU of 7ngg by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: HTH-type transcriptional regulator EthR, ~{N}-(4-chlorophenyl)-4-methyl-piperidine-1-carboxamide
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
8OLZ
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BU of 8olz by Molmil
Structure of Oceanobacillus iheyensis group II intron in the presence of K+, Mg2+, 5'-exon, and intronistat B after 2h30 soaking
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5'-exon, DOMAINS 1-5, ...
Authors:Silvestri, I, Marcia, M.
Deposit date:2023-03-30
Release date:2024-06-19
Last modified:2024-07-03
Method:X-RAY DIFFRACTION (3.31 Å)
Cite:Targeting the conserved active site of splicing machines with specific and selective small molecule modulators.
Nat Commun, 15, 2024
5E3L
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BU of 5e3l by Molmil
Crystal structure of Fis bound to 27bp DNA F1-8G (AAATTGGTTTGAATTTTGAGCCAATTT)
Descriptor: DNA (27-MER), DNA-binding protein Fis
Authors:Hancock, S.P, Cascio, D, Johnson, R.C.
Deposit date:2015-10-03
Release date:2016-03-23
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:DNA Sequence Determinants Controlling Affinity, Stability and Shape of DNA Complexes Bound by the Nucleoid Protein Fis.
Plos One, 11, 2016
8SIX
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BU of 8six by Molmil
Structure of Compound 13 bound to the CHK1 10-point mutant
Descriptor: (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2023-04-17
Release date:2023-11-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease.
J.Med.Chem., 66, 2023
7NGM
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BU of 7ngm by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-[(1~{R})-1-phenylethyl]piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
8SUU
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BU of 8suu by Molmil
Crystal structure of YisK from Bacillus subtilis in apo form
Descriptor: Fumarylacetoacetate hydrolase family protein, MANGANESE (II) ION
Authors:Krieger, I.V, Chemelewski, V, Guo, T, Sperber, A, Herman, J, Sacchettini, J.C.
Deposit date:2023-05-13
Release date:2023-11-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Bacillus subtilis YisK possesses oxaloacetate decarboxylase activity and exhibits Mbl-dependent localization.
J.Bacteriol., 206, 2024
8P3N
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BU of 8p3n by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK8
Descriptor: 9-METHYL-9H-PURIN-6-AMINE, Chemotaxis protein CheA
Authors:Adhav, A, Marina, A.
Deposit date:2023-05-18
Release date:2024-06-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK8
To Be Published
7NI1
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BU of 7ni1 by Molmil
CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 9
Descriptor: (S)-1-(2-(amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Sjogren, T, Inghardt, T.
Deposit date:2021-02-11
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction.
J.Med.Chem., 65, 2022
5E4X
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BU of 5e4x by Molmil
Crystal structure of cpSRP43 chromodomain 3
Descriptor: MAGNESIUM ION, Signal recognition particle 43 kDa protein, chloroplastic
Authors:Horn, A, Ahmed, Y.L, Wild, K, Sinning, I.
Deposit date:2015-10-07
Release date:2015-12-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural basis for cpSRP43 chromodomain selectivity and dynamics in Alb3 insertase interaction.
Nat Commun, 6, 2015
7PKL
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BU of 7pkl by Molmil
Mechanistic understanding of antibody masking with anti-idiotypic antibody fragments
Descriptor: SULFATE ION, trastuzumab Heavy Chain, trastuzumab Light Chain VHH fusion
Authors:Hargreaves, D.
Deposit date:2021-08-25
Release date:2022-09-07
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Mechanistic insights into the rational design of masked antibodies.
Mabs, 14
8W8T
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BU of 8w8t by Molmil
Crystal structure of human CLEC12A CRD
Descriptor: C-type lectin domain family 12 member A, SULFATE ION
Authors:Mori, S, Nagae, M, Yamasaki, S.
Deposit date:2023-09-04
Release date:2024-03-06
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of the complex of CLEC12A and an antibody that interferes with binding of diverse ligands.
Int.Immunol., 36, 2024
7NFL
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BU of 7nfl by Molmil
An octameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-I24N.
Descriptor: CC-Type2-(LaId)4-I24N
Authors:Rhys, G.G, Dawson, W.M, Brady, R.L, Woolfson, D.N.
Deposit date:2021-02-07
Release date:2022-03-02
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
5VC9
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BU of 5vc9 by Molmil
Zinc finger of human CXXC4 in complex with CpG DNA
Descriptor: CXXC-type zinc finger protein 4, CpG DNA, UNKNOWN ATOM OR ION, ...
Authors:Liu, K, Xu, C, Tempel, W, Walker, J.R, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
Deposit date:2017-03-31
Release date:2017-06-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:DNA Sequence Recognition of Human CXXC Domains and Their Structural Determinants.
Structure, 26, 2018
7NGI
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BU of 7ngi by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[2-(2-fluorophenyl)ethyl]-4-methyl-piperidine-1-carboxamide
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published
5HL9
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BU of 5hl9 by Molmil
E. coli PBP1b in complex with acyl-ampicillin and moenomycin
Descriptor: (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, MOENOMYCIN, Penicillin-binding protein 1B
Authors:King, D.T, Strynadka, N.C.J.
Deposit date:2016-01-14
Release date:2016-12-14
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural Insights into Inhibition of Escherichia coli Penicillin-binding Protein 1B.
J.Biol.Chem., 292, 2017
7NGY
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BU of 7ngy by Molmil
Mycobacterium tuberculosis transcriptional regulator EthR with bound inhibitory compound
Descriptor: 4-methyl-~{N}-[(~{E})-oct-5-enyl]piperidine-1-carboxamide, HTH-type transcriptional regulator EthR
Authors:Tomlinson, C.W.E, Tatum, N.J, Pohl, E.
Deposit date:2021-02-09
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
To Be Published

226707

数据于2024-10-30公开中

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