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6B4L
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BU of 6b4l by Molmil
Crystal structure of MCL-1 in complex with a BIM competitive inhibitor
Descriptor: 3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Judge, R.A, Souers, A.J.
Deposit date:2017-09-26
Release date:2017-10-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity.
J. Med. Chem., 58, 2015
7END
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BU of 7end by Molmil
Crystal structure of SARS-CoV 3CLpro in complex with the non-covalent inhibitor WU-04
Descriptor: Replicase polyprotein 1a, ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide
Authors:Hou, N, Peng, C, Hu, Q.
Deposit date:2021-04-16
Release date:2022-07-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro.
Acs Cent.Sci., 9, 2023
7EN9
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BU of 7en9 by Molmil
Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-02
Descriptor: 3C-like proteinase, 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide
Authors:Hou, N, Peng, C, Hu, Q.
Deposit date:2021-04-16
Release date:2022-07-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro.
Acs Cent.Sci., 9, 2023
7EN8
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BU of 7en8 by Molmil
Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-04
Descriptor: 3C-like proteinase, GLYCEROL, ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide
Authors:Hou, N, Peng, C, Hu, Q.
Deposit date:2021-04-16
Release date:2022-07-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro.
Acs Cent.Sci., 9, 2023
7ENE
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BU of 7ene by Molmil
Crystal structure of MERS-CoV 3CLpro in complex with the non-covalent inhibitor WU-04
Descriptor: ORF1a protein, ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide
Authors:Hou, N, Peng, C, Hu, Q.
Deposit date:2021-04-16
Release date:2022-07-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro.
Acs Cent.Sci., 9, 2023
7R9W
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BU of 7r9w by Molmil
LC3A in complex with Fragment 1-1
Descriptor: 4-phenoxybenzoic acid, GLYCEROL, Microtubule-associated proteins 1A/1B light chain 3A
Authors:Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M.
Deposit date:2021-06-29
Release date:2022-01-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands.
Biochemistry, 62, 2023
7R9Z
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BU of 7r9z by Molmil
LC3A in complex with Fragment 2-3
Descriptor: (5-fluoro-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A
Authors:Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M.
Deposit date:2021-06-29
Release date:2022-01-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands.
Biochemistry, 62, 2023
7RA0
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BU of 7ra0 by Molmil
LC3A in complex with Fragment 2-10
Descriptor: (5-ethyl-2-methyl-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A
Authors:Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M.
Deposit date:2021-06-29
Release date:2022-01-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands.
Biochemistry, 62, 2023
4BA6
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BU of 4ba6 by Molmil
High Resolution structure of the C-terminal family 65 Carbohydrate Binding Module (CBM65B) of endoglucanase Cel5A from Eubacterium cellulosolvens
Descriptor: Endoglucanase cel5A, GLYCEROL
Authors:Venditto, I, Luis, A.S, Basle, A, Temple, M, Ferreira, L.M.A, Fontes, C.M.G.A, Gilbert, H.J, Najmudin, S.
Deposit date:2012-09-11
Release date:2012-12-19
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Understanding how noncatalytic carbohydrate binding modules can display specificity for xyloglucan.
J. Biol. Chem., 288, 2013
8IZE
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BU of 8ize by Molmil
Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with 4-HMBPP
Descriptor: Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, [(E)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate
Authors:Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T.
Deposit date:2023-04-07
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8IXV
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BU of 8ixv by Molmil
Crystal structure of intracellular B30.2 domain of BTN3A in complex with 2Cl-HMBPP
Descriptor: 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, ...
Authors:Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T.
Deposit date:2023-04-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8IZG
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BU of 8izg by Molmil
Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with 5-HMBPP
Descriptor: 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, ...
Authors:Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T.
Deposit date:2023-04-07
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8JYE
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BU of 8jye by Molmil
Crystal Structure of Intracellular B30.2 Domain of BTN3A1 and BTN2A1 in Complex with HMBPP
Descriptor: (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, 1,2-ETHANEDIOL, Butyrophilin subfamily 2 member A1, ...
Authors:Yuan, L.J, Yang, Y.Y, Li, X, Cai, N.N, Chen, C.-C, Guo, R.-T, Zhang, Y.H.
Deposit date:2023-07-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8JYA
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BU of 8jya by Molmil
Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with IPP
Descriptor: 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Butyrophylin 3, SULFATE ION
Authors:Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T.
Deposit date:2023-07-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8JYF
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BU of 8jyf by Molmil
Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with DMAPP
Descriptor: Butyrophylin 3, DIMETHYLALLYL DIPHOSPHATE, SULFATE ION
Authors:Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T.
Deposit date:2023-07-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8JYC
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BU of 8jyc by Molmil
Crystal Structure of Intracellular B30.2 Domain of BTN3A1 and BTN2A1 in Complex with DMAPP
Descriptor: 1,2-ETHANEDIOL, Butyrophilin subfamily 2 member A1, Butyrophilin subfamily 3 member A1, ...
Authors:Yuan, L.J, Yang, Y.Y, Li, X, Cai, N.N, Chen, C.-C, Guo, R.-T, Zhang, Y.H.
Deposit date:2023-07-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8JY9
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BU of 8jy9 by Molmil
Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with HMBPP
Descriptor: (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, Butyrophylin 3, SULFATE ION
Authors:Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T.
Deposit date:2023-07-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
8JYB
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BU of 8jyb by Molmil
Crystal Structure of Intracellular B30.2 Domain of VpBTN3
Descriptor: Butyrophylin 3, SULFATE ION
Authors:Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T.
Deposit date:2023-07-03
Release date:2023-09-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
6ACI
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BU of 6aci by Molmil
Crystal structure of EPEC effector NleB in complex with FADD death domain
Descriptor: FAS-associated death domain protein, MANGANESE (II) ION, T3SS secreted effector NleB homolog, ...
Authors:Ding, J, Shao, F.
Deposit date:2018-07-26
Release date:2019-05-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Structural and Functional Insights into Host Death Domains Inactivation by the Bacterial Arginine GlcNAcyltransferase Effector.
Mol.Cell, 74, 2019
6AC0
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BU of 6ac0 by Molmil
Crystal structure of TRADD death domain GlcNAcylated by EPEC effector NleB
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Tumor necrosis factor receptor type 1-associated DEATH domain protein
Authors:Ding, J, Shao, F.
Deposit date:2018-07-24
Release date:2019-05-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.449 Å)
Cite:Structural and Functional Insights into Host Death Domains Inactivation by the Bacterial Arginine GlcNAcyltransferase Effector.
Mol.Cell, 74, 2019
5XYF
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BU of 5xyf by Molmil
Crystal structure of the human TIN2-TPP1-TRF2 telomeric complex
Descriptor: Adrenocortical dysplasia protein homolog, TERF1-interacting nuclear factor 2, Telomeric repeat-binding factor 2
Authors:Hu, C, Chen, Y.
Deposit date:2017-07-07
Release date:2017-12-13
Method:X-RAY DIFFRACTION (2.202 Å)
Cite:Structural and functional analyses of the mammalian TIN2-TPP1-TRF2 telomeric complex.
Cell Res., 27, 2017
6KTW
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BU of 6ktw by Molmil
structure of EanB with hercynine
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ...
Authors:Wu, L, Liu, P.H, Zhou, J.H.
Deposit date:2019-08-29
Release date:2020-08-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.931 Å)
Cite:Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020
6KU2
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BU of 6ku2 by Molmil
The structure of EanB/Y353A complex with ergothioneine covalent linked with persulfide Cys412
Descriptor: 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ...
Authors:Wu, L, Liu, P.H, Zhou, J.H.
Deposit date:2019-08-30
Release date:2020-08-26
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020
6KTZ
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BU of 6ktz by Molmil
The complex structure of EanB/C412S with hercynine
Descriptor: 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ...
Authors:Wu, L, Liu, P.H, Zhou, J.H.
Deposit date:2019-08-29
Release date:2020-08-26
Method:X-RAY DIFFRACTION (2 Å)
Cite:Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020
6KTV
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BU of 6ktv by Molmil
The structure of EanB complex with hercynine and persulfided Cys412
Descriptor: 1,2-ETHANEDIOL, 1,3-PROPANDIOL, CHLORIDE ION, ...
Authors:Wu, L, Liu, P.H, Zhou, J.H.
Deposit date:2019-08-29
Release date:2020-08-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020

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