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7CSF
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BU of 7csf by Molmil
AtPrR1 with NADP+ and (-)secoisolariciresinol
Descriptor: (2R,3R)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pinoresinol reductase 1
Authors:Shao, K, Zhang, P.
Deposit date:2020-08-14
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.98241806 Å)
Cite:Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
7CS3
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BU of 7cs3 by Molmil
IiPLR1 with NADP+
Descriptor: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pinoresinol-lariciresinol reductase
Authors:Shao, K, Zhang, P.
Deposit date:2020-08-14
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.40021849 Å)
Cite:Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
7CSE
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BU of 7cse by Molmil
AtPrR1 with NADP+ and (-)lariciresinol
Descriptor: 4-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pinoresinol reductase 1
Authors:Shao, K, Zhang, P.
Deposit date:2020-08-14
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.44019055 Å)
Cite:Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
7CSC
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BU of 7csc by Molmil
AtPrR1 with NADP+ and (-)pinoresinol
Descriptor: 4-[(3R,3aS,6R,6aS)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pinoresinol reductase 1
Authors:Shao, K, Zhang, P.
Deposit date:2020-08-14
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.5151186 Å)
Cite:Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
7CS4
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BU of 7cs4 by Molmil
IiPLR1 with NADP+ and (+)pinoresinol
Descriptor: 4-[(3S,3aR,6S,6aR)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pinoresinol-lariciresinol reductase
Authors:Shao, K, Zhang, P.
Deposit date:2020-08-14
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.30509257 Å)
Cite:Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
7CS5
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BU of 7cs5 by Molmil
IiPLR1 with NADP+ and (-)pinoresinol
Descriptor: 4-[(3R,3aS,6R,6aS)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pinoresinol-lariciresinol reductase
Authors:Shao, K, Zhang, P.
Deposit date:2020-08-14
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.18993235 Å)
Cite:Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
7CS9
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BU of 7cs9 by Molmil
AtPrR1 in apo form
Descriptor: Pinoresinol reductase 1
Authors:Shao, K, Zhang, P.
Deposit date:2020-08-14
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.8011415 Å)
Cite:Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
7CSG
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BU of 7csg by Molmil
AtPrR2 in apo form
Descriptor: Pinoresinol reductase 2
Authors:Shao, K, Zhang, P.
Deposit date:2020-08-14
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.99689388 Å)
Cite:Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
7CSB
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BU of 7csb by Molmil
AtPrR1 with NADP+ and (+)pinoresinol
Descriptor: 4-[(3S,3aR,6S,6aR)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pinoresinol reductase 1
Authors:Shao, K, Zhang, P.
Deposit date:2020-08-14
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.002017 Å)
Cite:Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
7CSA
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BU of 7csa by Molmil
AtPrR1 with NADP+
Descriptor: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pinoresinol reductase 1
Authors:Shao, K, Zhang, P.
Deposit date:2020-08-14
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.96212828 Å)
Cite:Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
7CSH
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BU of 7csh by Molmil
AtPrR2 with NADP+ and (+)pinoresinol
Descriptor: 4-[(3S,3aR,6S,6aR)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pinoresinol reductase 2
Authors:Shao, K, Zhang, P.
Deposit date:2020-08-14
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.590775 Å)
Cite:Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
7CS7
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BU of 7cs7 by Molmil
IiPLR1 with NADP+ and (+)secoisolariciresinol
Descriptor: (2S,3S)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pinoresinol-lariciresinol reductase
Authors:Shao, K, Zhang, P.
Deposit date:2020-08-14
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.297653 Å)
Cite:Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
7WN8
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BU of 7wn8 by Molmil
Crystal structure of antibody (BC31M5) binds to CD47
Descriptor: BC31M5 Fab Heavy chain, BC31M5 Fab Light chain, Leukocyte surface antigen CD47, ...
Authors:Li, Y, Wang, W, Sui, J, Zhang, S.
Deposit date:2022-01-17
Release date:2023-01-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:A pH-dependent anti-CD47 antibody that selectively targets solid tumors and improves therapeutic efficacy and safety.
J Hematol Oncol, 16, 2023
7EJV
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BU of 7ejv by Molmil
The co-crystal structure of DYRK2 with YK-2-69
Descriptor: Dual specificity tyrosine-phosphorylation-regulated kinase 2, [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone
Authors:Li, Z, Xiao, Y, Yuan, K, Kuang, W, Xiuquan, Y, Yang, P.
Deposit date:2021-04-02
Release date:2022-04-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Targeting dual-specificity tyrosine phosphorylation-regulated kinase 2 with a highly selective inhibitor for the treatment of prostate cancer.
Nat Commun, 13, 2022
8K3G
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BU of 8k3g by Molmil
Crystal structure of non-specific phospholipase C RePLC (Rasamsonia emersonii)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Phospholipase C
Authors:Feng, C.H, Wang, Y.H.
Deposit date:2023-07-15
Release date:2024-07-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structure of Fungal Nonspecific Phospholipase C Unveils a Distinct Catalytic Mechanism.
J.Agric.Food Chem., 71, 2023
7VS2
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BU of 7vs2 by Molmil
secreted fungal effector protein MoErs1
Descriptor: MoErs1
Authors:Wang, F.F, Xing, W.M.
Deposit date:2021-10-25
Release date:2023-08-02
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Targeting Magnaporthe oryzae effector MoErs1 and host papain-like protease OsRD21 interaction to combat rice blast.
Nat.Plants, 2024
7WID
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BU of 7wid by Molmil
Crystal structure of Staphylococcus aureus ClpP in complex with ZG180
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ...
Authors:Wei, B.Y, Gan, J.H, Yang, C.-G.
Deposit date:2022-01-03
Release date:2022-11-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP.
Nat Commun, 13, 2022
7WGS
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BU of 7wgs by Molmil
Structure of ClpP from Staphylococcus aureus in complex with (S)-ZG197
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2R)-butan-2-yl]-8-[(1S)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit
Authors:Yang, C.-G, Gan, J.H.
Deposit date:2021-12-28
Release date:2022-11-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP.
Nat Commun, 13, 2022
7WH5
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BU of 7wh5 by Molmil
Crystal structure of human ClpP in complex with ZG180
Descriptor: (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial, ...
Authors:Wei, B.Y, Gan, J.H, Yang, C.-G.
Deposit date:2021-12-29
Release date:2022-11-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP.
Nat Commun, 13, 2022
7XBZ
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BU of 7xbz by Molmil
Crystal structure of Staphylococcus aureus ClpP in complex with R-ZG197
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2S)-butan-2-yl]-8-[(1R)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ...
Authors:Wei, B.Y, Gan, J.H, Yang, C.-G.
Deposit date:2022-03-22
Release date:2022-11-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP.
Nat Commun, 13, 2022
7FH5
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BU of 7fh5 by Molmil
Structure of AdaV
Descriptor: AdaV, CHLORIDE ION, FE (III) ION
Authors:Zhang, Z.Y, Chen, W.Q, Zhai, G.Q, Zhang, M.
Deposit date:2021-07-29
Release date:2022-08-03
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Insight into the Catalytic Mechanism of Non-Heme Iron Halogenase AdaV in 2'-Chloropentostatin Biosynthesis
Acs Catalysis, 12, 2022
6LG2
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BU of 6lg2 by Molmil
VanR bound to Vanillate
Descriptor: 4-HYDROXY-3-METHOXYBENZOATE, Predicted transcriptional regulators
Authors:He, Y, Bharath, S.R, Song, H.
Deposit date:2019-12-04
Release date:2020-02-12
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Developing a highly efficient hydroxytyrosol whole-cell catalyst by de-bottlenecking rate-limiting steps.
Nat Commun, 11, 2020
7DYY
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BU of 7dyy by Molmil
Crystal structure of VIM-2 MBL in complex with 1-((2-aminobenzo[d]thiazol-6-yl)methyl)-1H-imidazole-2-carboxylic acid
Descriptor: 1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid, Beta-lactamase class B VIM-2, DI(HYDROXYETHYL)ETHER, ...
Authors:Yan, Y.-H, Li, G.-B.
Deposit date:2021-01-23
Release date:2022-01-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Structure-guided optimization of 1H-imidazole-2-carboxylic acid derivatives affording potent VIM-Type metallo-beta-lactamase inhibitors.
Eur.J.Med.Chem., 228, 2022
7DZ1
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BU of 7dz1 by Molmil
Crystal structure of VIM-2 MBL in complex with 1-benzyl-5-methyl-1H-imidazole-2-carboxylic acid
Descriptor: 5-methyl-1-(phenylmethyl)imidazole-2-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION
Authors:Yan, Y.-H, Li, G.-B.
Deposit date:2021-01-23
Release date:2022-01-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.708 Å)
Cite:Structure-guided optimization of 1H-imidazole-2-carboxylic acid derivatives affording potent VIM-Type metallo-beta-lactamase inhibitors.
Eur.J.Med.Chem., 228, 2022
7DYZ
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BU of 7dyz by Molmil
Crystal structure of VIM-2 MBL in complex with 1-(but-3-en-1-yl)-4-methyl-1H-imidazole-2-carboxylic acid
Descriptor: 1-but-3-enyl-4-methyl-imidazole-2-carboxylic acid, Beta-lactamase class B VIM-2, GLYCEROL, ...
Authors:Yan, Y.-H, Li, G.-B.
Deposit date:2021-01-23
Release date:2022-01-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.902 Å)
Cite:Structure-guided optimization of 1H-imidazole-2-carboxylic acid derivatives affording potent VIM-Type metallo-beta-lactamase inhibitors.
Eur.J.Med.Chem., 228, 2022

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