4RE8
 
 | | Crystal Structure of TR3 LBD in complex with Molecule 5 | | Descriptor: | 1-(3,4,5-trihydroxyphenyl)dodecan-1-one, GLYCEROL, Nuclear receptor subfamily 4 group A member 1 | | Authors: | Li, F.W, Cai, Q.X, Li, A.Z, Tian, X.Y, Weijia, W, Yuan, W, Hou, P.P, Wu, Q, Lin, T.W. | | Deposit date: | 2014-09-22 | | Release date: | 2015-09-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Induction of Autophagic Death in Cancer Cells by Agonizing TR3 and Attenuating Akt2 Activity
Chem.Biol., 22, 2015
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4REE
 | | Crystal Structure of TR3 LBD in complex with Molecule 6 | | Descriptor: | 1-(2,3,4-trihydroxyphenyl)nonan-1-one, GLYCEROL, Nuclear receptor subfamily 4 group A member 1 | | Authors: | Li, F.W, Cai, Q.X, Li, A.Z, Tian, X.Y, Wang, W.J, Yuan, W, Hou, P.P, Wu, Q, Lin, T.W. | | Deposit date: | 2014-09-22 | | Release date: | 2015-09-09 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Induction of Autophagic Death in Cancer Cells by Agonizing TR3 and Attenuating Akt2 Activity
Chem.Biol., 22, 2015
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4REF
 | | Crystal Structure of TR3 LBD_L449W in complex with Molecule 2 | | Descriptor: | 1-(3,4,5-trihydroxyphenyl)hexan-1-one, GLYCEROL, Nuclear receptor subfamily 4 group A member 1 | | Authors: | Li, F.W, Cai, Q.X, Li, A.Z, Tian, X.Y, Wang, W.J, Yuan, W, Hou, P.P, Wu, Q, Lin, T.W. | | Deposit date: | 2014-09-22 | | Release date: | 2015-09-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Induction of Autophagic Death in Cancer Cells by Agonizing TR3 and Attenuating Akt2 Activity
Chem.Biol., 22, 2015
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4LA1
 | | Crystal structure of SjTGR (thioredoxin glutathione reductase from Schistosoma japonicumi)complex with FAD | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Peng, Y, Wu, Q, Huang, F, Chen, J, Li, X, Zhou, X, Fan, X. | | Deposit date: | 2013-06-18 | | Release date: | 2014-07-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.348 Å) | | Cite: | Crystal structure of SjTGR complex with FAD
To be Published
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6ISQ
 | | structure of Lipase mutant with oxided Cys-His-Asp catalytic triad | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ISOPROPYL ALCOHOL, ... | | Authors: | Cen, Y.X, Zhou, J.H, Wu, Q. | | Deposit date: | 2018-11-18 | | Release date: | 2019-07-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Artificial cysteine-lipases with high activity and altered catalytic mechanism created by laboratory evolution.
Nat Commun, 10, 2019
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6ISR
 | | structure of lipase mutant with Cys-His-Asp catalytic triad | | Descriptor: | DI(HYDROXYETHYL)ETHER, Lipase B, NICKEL (II) ION, ... | | Authors: | Cen, Y.X, Zhou, J.H, Wu, Q. | | Deposit date: | 2018-11-18 | | Release date: | 2019-07-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Artificial cysteine-lipases with high activity and altered catalytic mechanism created by laboratory evolution.
Nat Commun, 10, 2019
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6ISP
 | | structure of Candida antarctica Lipase B mutant | | Descriptor: | CALCIUM ION, Lipase B, N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE | | Authors: | Cen, Y.X, Zhou, J.H, Wu, Q. | | Deposit date: | 2018-11-18 | | Release date: | 2019-07-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Artificial cysteine-lipases with high activity and altered catalytic mechanism created by laboratory evolution.
Nat Commun, 10, 2019
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7XVE
 | | Human Nav1.7 mutant class-I | | Descriptor: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | Authors: | Huang, G, Wu, Q, Li, Z, Pan, X, Yan, N. | | Deposit date: | 2022-05-21 | | Release date: | 2022-08-10 | | Last modified: | 2023-03-01 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Unwinding and spiral sliding of S4 and domain rotation of VSD during the electromechanical coupling in Na v 1.7.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7XVF
 | | Nav1.7 mutant class2 | | Descriptor: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | Authors: | Huang, G, Wu, Q, Li, Z, Pan, X, Yan, N. | | Deposit date: | 2022-05-22 | | Release date: | 2022-08-10 | | Last modified: | 2023-03-01 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Unwinding and spiral sliding of S4 and domain rotation of VSD during the electromechanical coupling in Na v 1.7.
Proc.Natl.Acad.Sci.USA, 119, 2022
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8BVL
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8S9B
 | | Cryo-EM structure of Nav1.7 with LCM | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Fan, X, Huang, J, Yan, N. | | Deposit date: | 2023-03-27 | | Release date: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural mapping of Na v 1.7 antagonists.
Nat Commun, 14, 2023
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8S9C
 | | Cryo-EM structure of Nav1.7 with CBZ | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Fan, X, Huang, J, Yan, N. | | Deposit date: | 2023-03-27 | | Release date: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural mapping of Na v 1.7 antagonists.
Nat Commun, 14, 2023
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8I5B
 | | Structure of human Nav1.7 in complex with bupivacaine | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wu, Q.R, Yan, N. | | Deposit date: | 2023-01-24 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-08 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural mapping of Na v 1.7 antagonists.
Nat Commun, 14, 2023
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8I5X
 | | Structure of human Nav1.7 in complex with Vinpocetine | | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | Authors: | Wu, Q.R, Yan, N. | | Deposit date: | 2023-01-26 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-08 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural mapping of Na v 1.7 antagonists.
Nat Commun, 14, 2023
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8I5Y
 | | Structure of human Nav1.7 in complex with vixotrigine | | Descriptor: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | Authors: | Wu, Q.R, Yan, N. | | Deposit date: | 2023-01-26 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-08 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structural mapping of Na v 1.7 antagonists.
Nat Commun, 14, 2023
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8I5G
 | | Structure of human Nav1.7 in complex with PF-05089771 | | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | Authors: | Wu, Q.R, Yan, N. | | Deposit date: | 2023-01-25 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-08 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural mapping of Na v 1.7 antagonists.
Nat Commun, 14, 2023
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8J4F
 | | Structure of human Nav1.7 in complex with Hardwickii acid | | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, (4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | Authors: | Wu, Q.R, Yan, N. | | Deposit date: | 2023-04-19 | | Release date: | 2023-06-14 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural mapping of Na v 1.7 antagonists.
Nat Commun, 14, 2023
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5JLY
 | | Structure of Peroxiredoxin-1 from Schistosoma japonicum | | Descriptor: | Thioredoxin peroxidase-1 | | Authors: | Wu, Q, Huang, F, Zeng, D, Liu, X, Zhao, J, Wang, H, Peng, Y, Li, P, Li, Y. | | Deposit date: | 2016-04-27 | | Release date: | 2017-05-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.051 Å) | | Cite: | Crystal structure of Peroxiredoxin-1 from Schistosoma japonicum
To Be Published
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5K0M
 | | Targeting the PRC2 complex through a novel protein-protein interaction inhibitor of EED | | Descriptor: | (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine, Polycomb protein EED | | Authors: | Jakob, C.G, Bigelow, L.J, Zhu, H, Sun, C. | | Deposit date: | 2016-05-17 | | Release date: | 2017-01-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex.
Nat. Chem. Biol., 13, 2017
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5D2Q
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5D23
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8JQJ
 | | Crystal structure of carbonyl reductase SSCR mutant 1 from Sporobolomyces Salmonicolor | | Descriptor: | Aldehyde reductase 2 | | Authors: | Zhang, H.L, Li, Q, Liu, W.D, Chen, X, Wu, Q.Q, Zhu, D.M. | | Deposit date: | 2023-06-14 | | Release date: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Engineering a Carbonyl Reductase to Simultaneously Increase Activity Toward Bulky Ketone and Isopropanol for Dynamic Kinetic Asymmetric Reduction via Enzymatic Hydrogen Transfer
Acs Catalysis, 13, 2023
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8JQK
 | | Crystal structure of a carbonyl reductase SSCR mutant from Sporobolomyces Salmonicolor | | Descriptor: | Aldehyde reductase 2 | | Authors: | Zhang, H.L, Li, Q, Liu, W.D, Chen, X, Wu, Q.Q, Zhu, D.M. | | Deposit date: | 2023-06-14 | | Release date: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Engineering a Carbonyl Reductase to Simultaneously Increase Activity Toward Bulky Ketone and Isopropanol for Dynamic Kinetic Asymmetric Reduction via Enzymatic Hydrogen Transfer
Acs Catalysis, 13, 2023
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7R75
 | | Structure of human SHP2 in complex with compound 16 | | Descriptor: | 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Leonard, P.G, Cross, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7D
 | | Structure of human SHP2 in complex with compound 22 | | Descriptor: | 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine, TETRAETHYLENE GLYCOL, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Leonard, P.G, Cross, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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