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7OXQ
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BU of 7oxq by Molmil
Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 048 at the transient P-pocket.
分子名称: 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide, CADMIUM ION, DNA (28-MER), ...
著者Martinez, S.E, Singh, A.K, Das, K.
登録日2021-06-22
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
7OZ2
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BU of 7oz2 by Molmil
Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA showing a transient P-pocket
分子名称: CADMIUM ION, DNA (28-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3'), ...
著者Martinez, S.E, Singh, A.K, Das, K.
登録日2021-06-25
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
7OZW
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BU of 7ozw by Molmil
Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with fragment 166 at the transient P-pocket
分子名称: (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide, DNA (37-MER), Reverse transcriptase/ribonuclease H
著者Singh, A.K, Das, K.
登録日2021-06-28
公開日2021-12-08
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (3.38 Å)
主引用文献Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
7OZ5
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BU of 7oz5 by Molmil
Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 166 at the transient P-pocket.
分子名称: (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide, CADMIUM ION, DNA (28-MER), ...
著者Martinez, S.E, Singh, A.K, Das, K.
登録日2021-06-25
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.37 Å)
主引用文献Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
5JUN
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BU of 5jun by Molmil
PB2 bound to an azaindole inhibitor
分子名称: (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid, Polymerase basic protein 2
著者Jacobs, M.D.
登録日2016-05-10
公開日2017-05-17
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2.
ACS Med Chem Lett, 8, 2017
7NAI
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BU of 7nai by Molmil
Crystal structure of the TIR domain from human SARM1 in complex with 3AD
分子名称: Sterile alpha and TIR motif-containing protein 1, [[(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-(8-azanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
著者Shi, Y, Ve, T.
登録日2021-06-21
公開日2022-03-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Mol.Cell, 82, 2022
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
7NAJ
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BU of 7naj by Molmil
Crystal structure of the TIR domain from human SARM1 in complex with ara-2'F-ADPR
分子名称: 1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-D-arabinitol, Sterile alpha and TIR motif-containing protein 1
著者Shi, Y, Ve, T.
登録日2021-06-21
公開日2022-03-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 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
7NAG
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BU of 7nag by Molmil
Crystal structure of the TIR domain from human SARM1 in complex with 1AD
分子名称: Sterile alpha and TIR motif-containing protein 1, [[(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Shi, Y, Bosanac, T, Hughes, R.O, Ve, T.
登録日2021-06-21
公開日2022-03-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Mol.Cell, 82, 2022
7NAH
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BU of 7nah by Molmil
Crystal structure of the TIR domain from human SARM1 in complex with 2AD
分子名称: Sterile alpha and TIR motif-containing protein 1, [[(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})-3,4-bis(oxidanyl)-5-(8-oxidanylidene-7~{H}-2,7-naphthyridin-2-yl)oxolan-2-yl]methyl hydrogen phosphate
著者Shi, Y, Ve, T.
登録日2021-06-21
公開日2022-03-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Mol.Cell, 82, 2022
5JUR
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BU of 5jur by Molmil
PB2 bound to an azaindole inhibitor
分子名称: (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid, Polymerase basic protein 2
著者Jacobs, M.D.
登録日2016-05-10
公開日2017-03-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.93 Å)
主引用文献Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2.
ACS Med Chem Lett, 8, 2017
8BTS
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BU of 8bts by Molmil
Nitrogenase MoFe protein from A. vinelandii alpha double mutant C45A/L158C
分子名称: 3-HYDROXY-3-CARBOXY-ADIPIC ACID, FE (III) ION, FE(8)-S(7) CLUSTER, ...
著者Wagner, T, Maslac, N.
登録日2022-11-29
公開日2023-06-07
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (3.03 Å)
主引用文献Nitrogen Fixation and Hydrogen Evolution by Sterically Encumbered Mo-Nitrogenase.
Jacs Au, 3, 2023
8D0I
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BU of 8d0i by Molmil
Human SARM1 bound to an NB-3 eADPR adduct
分子名称: NAD(+) hydrolase SARM1, [[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
著者Bratkowski, M.A, Mathur, P.
登録日2022-05-26
公開日2022-09-21
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease.
Neuron, 110, 2022
8D0C
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BU of 8d0c by Molmil
Human SARM1 TIR domain bound to NB-3-ADPR
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-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
著者Bratkowski, M.A, Mathur, P.
登録日2022-05-26
公開日2022-09-21
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease.
Neuron, 110, 2022
8D0G
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BU of 8d0g by Molmil
Human SARM1 TIR domain bound to NB-3-ADPRP
分子名称: NAD(+) hydrolase SARM1, [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
著者Bratkowski, M.A, Mathur, P.
登録日2022-05-26
公開日2022-09-21
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease.
Neuron, 110, 2022
8D0D
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BU of 8d0d by Molmil
Human SARM1 TIR domain bound to an NB-7-ADPR adduct
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-[4-[3-[3-(4-chlorophenyl)propanoylamino]-4-methyl-1~{H}-pyrazol-5-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
著者Bratkowski, M.A, Mathur, P.
登録日2022-05-26
公開日2022-09-21
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease.
Neuron, 110, 2022
8D0H
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BU of 8d0h by Molmil
Human SARM1 TIR domain bound to NB-3-GDPR
分子名称: NAD(+) hydrolase SARM1, [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
著者Bratkowski, M.A, Mathur, P.
登録日2022-05-26
公開日2022-09-21
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease.
Neuron, 110, 2022
8D0F
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BU of 8d0f by Molmil
Human SARM1 TIR domain bound to NB-2-ADPR
分子名称: NAD(+) hydrolase SARM1, [[(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-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
著者Bratkowski, M.A, Mathur, P.
登録日2022-05-26
公開日2022-09-21
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease.
Neuron, 110, 2022
8D0E
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BU of 8d0e by Molmil
Human SARM1 TIR domain bound to NB-7
分子名称: 3-(4-chlorophenyl)-N-[4-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]propanamide, NAD(+) hydrolase SARM1
著者Bratkowski, M.A, Mathur, P.
登録日2022-05-26
公開日2022-09-21
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease.
Neuron, 110, 2022
8D0J
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BU of 8d0j by Molmil
Apo Human SARM1 TIR domain
分子名称: NAD(+) hydrolase SARM1
著者Bratkowski, M.A, Mathur, P.
登録日2022-05-26
公開日2022-09-21
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease.
Neuron, 110, 2022
8K9R
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BU of 8k9r by Molmil
Cryo EM structure of the products-bound PGAP1(Bst1)-H443N from Chaetomium thermophilum
分子名称: 2-amino-2-deoxy-alpha-D-glucopyranose, 2-azanylethyl [(2R,3S,4S,5S,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hydrogen phosphate, 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate, ...
著者Li, T, Hong, J, Qu, Q, Li, D.
登録日2023-08-01
公開日2023-12-20
最終更新日2024-10-23
実験手法ELECTRON MICROSCOPY (2.68 Å)
主引用文献Molecular basis of the inositol deacylase PGAP1 involved in quality control of GPI-AP biogenesis.
Nat Commun, 15, 2024
8K9Q
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BU of 8k9q by Molmil
Cryo-EM structure of the GPI inositol-deacylase (PGAP1/Bst1) from Chaetomium thermophilum
分子名称: (2~{S})-2-azanyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid, CHOLESTEROL HEMISUCCINATE, GPI inositol-deacylase,fused thermostable green fluorescent protein
著者Hong, J, Li, T, Qu, Q, Li, D.
登録日2023-08-01
公開日2023-12-20
最終更新日2024-10-30
実験手法ELECTRON MICROSCOPY (2.84 Å)
主引用文献Molecular basis of the inositol deacylase PGAP1 involved in quality control of GPI-AP biogenesis.
Nat Commun, 15, 2024
8K9T
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BU of 8k9t by Molmil
Cryo-EM structure of the products-bound PGAP1(Bst1)-S327A from Chaetonium thermophilum
分子名称: 2-amino-2-deoxy-alpha-D-glucopyranose, 2-azanylethyl [(2R,3S,4S,5S,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hydrogen phosphate, 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate, ...
著者Li, T, Hong, J, Qu, Q, Li, D.
登録日2023-08-01
公開日2023-12-20
最終更新日2024-01-17
実験手法ELECTRON MICROSCOPY (2.66 Å)
主引用文献Molecular basis of the inositol deacylase PGAP1 involved in quality control of GPI-AP biogenesis.
Nat Commun, 15, 2024
4YD0
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BU of 4yd0 by Molmil
Influenza polymerase basic protein 2 (PB2) bound to an azaindole-tetrazole inhibitor
分子名称: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine, Polymerase basic protein 2
著者Jacobs, M.D.
登録日2015-02-20
公開日2015-04-15
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献Isosteric replacements of the carboxylic acid of drug candidate VX-787: Effect of charge on antiviral potency and kinase activity of azaindole-based influenza PB2 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015

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