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7DVQ
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BU of 7dvq by Molmil
Cryo-EM Structure of the Activated Human Minor Spliceosome (minor Bact Complex)
分子名称: 116 kDa U5 small nuclear ribonucleoprotein component, 5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine, Armadillo repeat-containing protein 7, ...
著者Bai, R, Wan, R, Wang, L, Xu, K, Zhang, Q, Lei, J, Shi, Y.
登録日2021-01-14
公開日2021-03-31
実験手法ELECTRON MICROSCOPY (2.89 Å)
主引用文献Structure of the activated human minor spliceosome.
Science, 371, 2021
7DCR
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BU of 7dcr by Molmil
cryo-EM structure of the DEAH-box helicase Prp2 in complex with its coactivator Spp2
分子名称: PRP2 isoform 1, Pre-mRNA-splicing factor SPP2
著者Bai, R, Wan, R, Yan, C, Jia, Q, Zhang, P, Lei, J, Shi, Y.
登録日2020-10-26
公開日2021-01-06
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (3.15 Å)
主引用文献Mechanism of spliceosome remodeling by the ATPase/helicase Prp2 and its coactivator Spp2.
Science, 371, 2021
7DCQ
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BU of 7dcq by Molmil
cryo-EM structure of the DEAH-box helicase Prp2
分子名称: PRP2 isoform 1
著者Bai, R, Wan, R, Yan, C, Jia, Q, Zhang, P, Lei, J, Shi, Y.
登録日2020-10-26
公開日2021-01-06
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Mechanism of spliceosome remodeling by the ATPase/helicase Prp2 and its coactivator Spp2.
Science, 371, 2021
7DCO
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BU of 7dco by Molmil
Cryo-EM structure of the activated spliceosome (Bact complex) at an atomic resolution of 2.5 angstrom
分子名称: BJ4_G0014900.mRNA.1.CDS.1, BJ4_G0027490.mRNA.1.CDS.1, BJ4_G0037700.mRNA.1.CDS.1, ...
著者Bai, R, Wan, R, Yan, C, Qi, J, Zhang, P, Lei, J, Shi, Y.
登録日2020-10-26
公開日2021-03-17
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (2.5 Å)
主引用文献Mechanism of spliceosome remodeling by the ATPase/helicase Prp2 and its coactivator Spp2.
Science, 371, 2021
7BCT
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BU of 7bct by Molmil
ASCT2 in the presence of the inhibitor ERA-21 in the outward-open conformation.
分子名称: Neutral amino acid transporter B(0)
著者Garibsingh, R.A, Ndaru, E, Garaeva, A.A, Shi, Y, Zielewicz, L, Bonomi, M, Slotboom, D.J, Paulino, C, Grewer, C, Schlessinger, A.
登録日2020-12-21
公開日2021-09-22
最終更新日2021-09-29
実験手法ELECTRON MICROSCOPY (3.37 Å)
主引用文献Rational design of ASCT2 inhibitors using an integrated experimental-computational approach.
Proc.Natl.Acad.Sci.USA, 118, 2021
7BCQ
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BU of 7bcq by Molmil
ASCT2 in the presence of the inhibitor Lc-BPE (position "up") in the outward-open conformation.
分子名称: 4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid, Neutral amino acid transporter B(0)
著者Garibsingh, R.A, Ndaru, E, Garaeva, A.A, Shi, Y, Zielewicz, L, Bonomi, M, Slotboom, D.J, Paulino, C, Grewer, C, Schlessinger, A.
登録日2020-12-21
公開日2021-09-22
最終更新日2021-09-29
実験手法ELECTRON MICROSCOPY (3.43 Å)
主引用文献Rational design of ASCT2 inhibitors using an integrated experimental-computational approach.
Proc.Natl.Acad.Sci.USA, 118, 2021
7D8X
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BU of 7d8x by Molmil
CryoEM structure of human gamma-secretase in complex with E2012 and L685458
分子名称: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Yang, G, Zhou, R, Guo, X, Lei, J, Yan, C, Shi, Y.
登録日2020-10-11
公開日2021-01-27
最終更新日2021-02-03
実験手法ELECTRON MICROSCOPY (2.6 Å)
主引用文献Structural basis of gamma-secretase inhibition and modulation by small molecule drugs.
Cell, 184, 2021
7DD3
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BU of 7dd3 by Molmil
Cryo-EM structure of the pre-mRNA-loaded DEAH-box ATPase/helicase Prp2 in complex with Spp2
分子名称: PRP2 isoform 1, Pre-mRNA-splicing factor SPP2, pre-mRNA
著者Bai, R, Wan, R, Yan, C, Qi, J, Zhang, P, Lei, J, Shi, Y.
登録日2020-10-27
公開日2021-01-06
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Mechanism of spliceosome remodeling by the ATPase/helicase Prp2 and its coactivator Spp2.
Science, 371, 2021
7DCP
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BU of 7dcp by Molmil
cryo-EM structure of the DEAH-box helicase Prp2 and coactivator Spp2
分子名称: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PRP2 isoform 1, ...
著者Bai, R, Wan, R, Yan, C, Jia, Q, Zhang, P, Lei, J, Shi, Y.
登録日2020-10-26
公開日2021-01-06
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (3.15 Å)
主引用文献Mechanism of spliceosome remodeling by the ATPase/helicase Prp2 and its coactivator Spp2.
Science, 371, 2021
7C9I
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BU of 7c9i by Molmil
Human gamma-secretase in complex with small molecule L-685,458
分子名称: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Yang, G, Zhou, R, Guo, X, Lei, J, Yan, C, Shi, Y.
登録日2020-06-05
公開日2021-01-27
最終更新日2021-02-03
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Structural basis of gamma-secretase inhibition and modulation by small molecule drugs.
Cell, 184, 2021
6LKX
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BU of 6lkx by Molmil
The structure of PRRSV helicase
分子名称: CITRIC ACID, GLYCEROL, RNA-dependent RNA polymerase, ...
著者Shi, Y.J, Tong, X.H, Peng, G.Q.
登録日2019-12-20
公開日2020-05-27
最終更新日2021-06-09
実験手法X-RAY DIFFRACTION (2.998 Å)
主引用文献Structural Characterization of the Helicase nsp10 Encoded by Porcine Reproductive and Respiratory Syndrome Virus.
J.Virol., 94, 2020
7T78
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BU of 7t78 by Molmil
CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND DIETHYL ({2-[3-(4-METHANESULFONYLPHENO XY)-5-{[(2S)-1-METHOXYPROPAN-2-YL]OXY}BENZAMIDO]-1,3-THIAZ OL-4-YL}METHYL)PHOSPHONATE
分子名称: 1,2-ETHANEDIOL, Isoform 2 of Hexokinase-4, SODIUM ION, ...
著者Muckelbauer, J.K.
登録日2021-12-14
公開日2022-03-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1 H -pyrazol-1-yl)methyl)phosphonate (BMS-820132).
J.Med.Chem., 65, 2022
7T79
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BU of 7t79 by Molmil
CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND AKA DIETHYL {[3-(3-{[5-(AZETIDINE-1-CARBON YL)PYRAZIN-2-YL]OXY}-5-(PROPAN-2-YLOXY)BENZAMIDO)-1H- PYRAZOL-1-YL]METHYL}PHOSPHONATE
分子名称: Isoform 2 of Hexokinase-4, alpha-D-glucopyranose, diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate
著者Muckelbauer, J.K.
登録日2021-12-14
公開日2022-03-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1 H -pyrazol-1-yl)methyl)phosphonate (BMS-820132).
J.Med.Chem., 65, 2022
3K9X
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BU of 3k9x by Molmil
X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE
分子名称: CALCIUM ION, GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ...
著者Klei, H.E, Kish, K, Ghosh, K, Rushith, A.
登録日2009-10-16
公開日2009-12-15
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577
Bioorg.Med.Chem.Lett., 19, 2009
3SW2
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BU of 3sw2 by Molmil
X-ray crystal structure of human FXA in complex with 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide
分子名称: 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X, ...
著者Klei, H.E.
登録日2011-07-13
公開日2011-11-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
2N3V
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BU of 2n3v by Molmil
Solution structure of the Rpn1 T1 site with K48-linked diubiquitin in the extended binding mode
分子名称: 26S proteasome regulatory subunit RPN1, Ubiquitin-60S ribosomal protein L40
著者Chen, X, Walters, K.J.
登録日2015-06-10
公開日2016-02-24
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Rpn1 provides adjacent receptor sites for substrate binding and deubiquitination by the proteasome.
Science, 351, 2016
2N3T
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BU of 2n3t by Molmil
Solution structure of the Rpn1 substrate receptor site toroid 1 (T1)
分子名称: 26S proteasome regulatory subunit RPN1
著者Chen, X, Walters, K.J.
登録日2015-06-10
公開日2016-02-24
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Rpn1 provides adjacent receptor sites for substrate binding and deubiquitination by the proteasome.
Science, 351, 2016
2N3W
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BU of 2n3w by Molmil
Solution structure of the Rpn1 T1 site with K48-linked diubiquitin in the contracted binding mode
分子名称: 26S proteasome regulatory subunit RPN1, Ubiquitin-60S ribosomal protein L40
著者Chen, X, Walters, K.J.
登録日2015-06-10
公開日2016-02-24
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Rpn1 provides adjacent receptor sites for substrate binding and deubiquitination by the proteasome.
Science, 351, 2016
2N3U
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BU of 2n3u by Molmil
Solution structure of the Rpn1 T1 site engaging two monoubiquitin molecules
分子名称: 26S proteasome regulatory subunit RPN1, Ubiquitin-60S ribosomal protein L40
著者Chen, X, Walters, K.J.
登録日2015-06-10
公開日2016-02-24
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Rpn1 provides adjacent receptor sites for substrate binding and deubiquitination by the proteasome.
Science, 351, 2016
3HPT
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BU of 3hpt by Molmil
Crystal structure of human FxA in complex with (S)-2-cyano-1-(2-methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine
分子名称: 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ...
著者Klei, H.E, Ghosh, K, Rushith, A, Kish, K.
登録日2009-06-04
公開日2009-11-17
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
7NAK
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BU of 7nak by Molmil
Cryo-EM structure of activated human SARM1 in complex with NMN and 1AD (TIR:1AD)
分子名称: NAD(+) hydrolase SARM1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(5-iodanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
著者Kerry, P.S, Nanson, J.D, Adams, S, Cunnea, K, Bosanac, T, Kobe, B, Hughes, R.O, Ve, T.
登録日2021-06-21
公開日2022-03-23
最終更新日2024-06-05
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Mol.Cell, 82, 2022
7NAL
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BU of 7nal by Molmil
Cryo-EM structure of activated human SARM1 in complex with NMN and 1AD (ARM and SAM domains)
分子名称: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, NAD(+) hydrolase SARM1
著者Kerry, P.S, Nanson, J.D, Adams, S, Cunnea, K, Bosanac, T, Kobe, B, Hughes, R.O, Ve, T.
登録日2021-06-21
公開日2022-03-23
最終更新日2024-06-05
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Mol.Cell, 82, 2022
5Y4L
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BU of 5y4l by Molmil
PRRSV nsp4
分子名称: Non-structural protein
著者Shi, Y.J, Gang, Y, Peng, G.Q.
登録日2017-08-04
公開日2018-01-17
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.198 Å)
主引用文献Identification of two antiviral inhibitors targeting 3C-like serine/3C-like protease of porcine reproductive and respiratory syndrome virus and porcine epidemic diarrhea virus.
Vet. Microbiol., 213, 2018
3ENS
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BU of 3ens by Molmil
Crystal structure of human FXA in complex with methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, Activated factor Xa heavy chain, ...
著者Klei, H.E.
登録日2008-09-25
公開日2008-12-30
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design, Structure-Activity Relationships, X-ray Crystal Structure, and Energetic Contributions of a Critical P1 Pharmacophore: 3-Chloroindole-7-yl-Based Factor Xa Inhibitors.
J.Med.Chem., 51, 2008
6KFW
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BU of 6kfw by Molmil
The cytochrome P450 enzyme CxnD for C-S bond formation in chuangxinmycin biosynthesis
分子名称: (2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic acid, CxnD, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Hong, B.
登録日2019-07-09
公開日2020-07-15
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The Cytochrome P450 Catalyzing C-S Bond Formation in S-Heterocyclization of Chuangxinmycin Biosynthesis.
Angew.Chem.Int.Ed.Engl., 60, 2021

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