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4QQZ
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BU of 4qqz by Molmil
Crystal structure of T. fusca Cas3-AMPPNP
Descriptor: CRISPR-associated helicase, Cas3 family, DNA (5'-D(P*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*A)-3'), ...
Authors:Ke, A, Huo, Y, Nam, K.H.
Deposit date:2014-06-30
Release date:2014-08-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.93 Å)
Cite:Structures of CRISPR Cas3 offer mechanistic insights into Cascade-activated DNA unwinding and degradation.
Nat.Struct.Mol.Biol., 21, 2014
4QQY
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BU of 4qqy by Molmil
Crystal structure of T. fusca Cas3-ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CRISPR-associated helicase, Cas3 family, ...
Authors:Ke, A, Huo, Y, Nam, K.H.
Deposit date:2014-06-30
Release date:2014-08-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.12 Å)
Cite:Structures of CRISPR Cas3 offer mechanistic insights into Cascade-activated DNA unwinding and degradation.
Nat.Struct.Mol.Biol., 21, 2014
4W5X
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BU of 4w5x by Molmil
The structure of Vaccina virus H7 protein displays A Novel Phosphoinositide binding fold required for membrane biogenesis
Descriptor: Late protein H7
Authors:Kolli, S, Deng, J.
Deposit date:2014-08-19
Release date:2014-12-31
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.002 Å)
Cite:Structure-function analysis of vaccinia virus h7 protein reveals a novel phosphoinositide binding fold essential for poxvirus replication.
J.Virol., 89, 2015
4O0Y
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BU of 4o0y by Molmil
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
Descriptor: 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol, Serine/threonine-protein kinase PAK 4
Authors:Rouge, L, Tam, C, Wang, W.
Deposit date:2013-12-14
Release date:2014-02-12
Last modified:2014-02-26
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
7FCC
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BU of 7fcc by Molmil
IL-1RAcPb TIR domain
Descriptor: Isoform 4 of Interleukin-1 receptor accessory protein
Authors:Wang, X, Zhou, J.
Deposit date:2021-07-14
Release date:2022-07-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.144 Å)
Cite:Structural basis of the IL-1 receptor TIR domain-mediated IL-1 signaling
Iscience, 25, 2022
7FCJ
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BU of 7fcj by Molmil
Zebrafish SIGIRR TIR domain mutant - C299S
Descriptor: SIGIRR protein
Authors:Wang, X, Zhou, J.
Deposit date:2021-07-15
Release date:2022-07-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structural basis of the IL-1 receptor TIR domain-mediated IL-1 signaling
Iscience, 25, 2022
7FCH
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BU of 7fch by Molmil
IL-18Rbeta TIR domain
Descriptor: Interleukin-18 receptor accessory protein
Authors:Wang, X, Zhou, J.
Deposit date:2021-07-14
Release date:2022-07-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.883 Å)
Cite:Structural basis of the IL-1 receptor TIR domain-mediated IL-1 signaling
Iscience, 25, 2022
7FD3
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BU of 7fd3 by Molmil
IL-1RAPL2 TIR domain
Descriptor: X-linked interleukin-1 receptor accessory protein-like 2
Authors:Wang, X, Zhou, J.
Deposit date:2021-07-15
Release date:2022-07-20
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Structural basis of the IL-1 receptor TIR domain-mediated IL-1 signaling
Iscience, 25, 2022
7FCL
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BU of 7fcl by Molmil
Zebrafish SIGIRR TIR domain
Descriptor: SIGIRR protein
Authors:Wang, X, Zhou, J.
Deposit date:2021-07-15
Release date:2022-07-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.04 Å)
Cite:Structural basis of the IL-1 receptor TIR domain-mediated IL-1 signaling
Iscience, 25, 2022
4WQ6
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BU of 4wq6 by Molmil
The crystal structure of human Nicotinamide phosphoribosyltransferase (NAMPT) in complex with N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide inhibitor (compound 21)
Descriptor: 1,2-ETHANEDIOL, N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ...
Authors:Li, D, Wang, W.
Deposit date:2014-10-21
Release date:2015-02-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Identification of nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with no evidence of CYP3A4 time-dependent inhibition and improved aqueous solubility.
Bioorg.Med.Chem.Lett., 25, 2015
4O0R
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BU of 4o0r by Molmil
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
Descriptor: PF-3758309, Serine/threonine-protein kinase PAK 1
Authors:Rouge, L, Tam, C, Wang, W.
Deposit date:2013-12-14
Release date:2014-02-12
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
8HTX
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BU of 8htx by Molmil
Crystal structure of BANP in complex with methylated DNA
Descriptor: DNA (5'-D(*CP*TP*CP*TP*(5CM)P*GP*CP*GP*AP*GP*AP*G)-3'), Protein BANP
Authors:Zhang, J, Min, J, Liu, K.
Deposit date:2022-12-21
Release date:2023-05-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural insights into DNA recognition by the BEN domain of the transcription factor BANP.
J.Biol.Chem., 299, 2023
4O0T
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BU of 4o0t by Molmil
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
Descriptor: 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol, Serine/threonine-protein kinase PAK 1
Authors:Oh, A, Tam, C, Wang, W.
Deposit date:2013-12-14
Release date:2014-02-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
4O0V
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BU of 4o0v by Molmil
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
Descriptor: 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol, Serine/threonine-protein kinase PAK 4
Authors:Rouge, L, Tam, C, Wang, W.
Deposit date:2013-12-14
Release date:2014-02-12
Last modified:2014-02-26
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
4O0X
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BU of 4o0x by Molmil
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
Descriptor: 1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol, Serine/threonine-protein kinase PAK 4
Authors:Rouge, L, Tam, C, Wang, W.
Deposit date:2013-12-14
Release date:2014-02-12
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (2.483 Å)
Cite:Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
7VUN
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BU of 7vun by Molmil
Design, modification, evaluation and cocrystal studies of novel phthalimides regulating PD-1/PD-L1 interaction
Descriptor: (2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic acid, Programmed cell death 1 ligand 1
Authors:Cheng, Y, Sun, C.L, Chen, M.R, Yang, P, Xiao, Y.B.
Deposit date:2021-11-03
Release date:2022-09-14
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:Novel phthalimides regulating PD-1/PD-L1 interaction as potential immunotherapy agents.
Acta Pharm Sin B, 12, 2022
4EI4
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BU of 4ei4 by Molmil
JAK1 kinase (JH1 domain) in complex with compound 20
Descriptor: (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C, Steffek, M.
Deposit date:2012-04-04
Release date:2012-07-04
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
4EHZ
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BU of 4ehz by Molmil
The Jak1 kinase domain in complex with inhibitor
Descriptor: 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1
Authors:Lupardus, P.J, Steffek, M.
Deposit date:2012-04-04
Release date:2012-07-04
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (2.174 Å)
Cite:Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
4F09
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BU of 4f09 by Molmil
Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2
Descriptor: 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-05-03
Release date:2012-07-04
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
J.Med.Chem., 55, 2012
4F08
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BU of 4f08 by Molmil
Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2
Descriptor: 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-05-03
Release date:2012-07-04
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
J.Med.Chem., 55, 2012
4KFN
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BU of 4kfn by Molmil
Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors
Descriptor: 1,2-ETHANEDIOL, N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ...
Authors:Zheng, X, Bauer, P, Baumeister, T, Buckmelter, A.J, Caligiuri, M, Clodfelter, K.H, Han, B, Ho, Y, Kley, N, Lin, J, Reynolds, D.J, Sharma, G, Smith, C.C, Wang, Z, Dragovich, P.S, Gunzner-Toste, J, Liederer, B.M, Ly, J, O'Brien, T, Oh, A, Wang, L, Wang, W, Xiao, Y, Zak, M, Zhao, G, Yuen, P, Bair, K.W.
Deposit date:2013-04-27
Release date:2013-05-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-based identification of ureas as novel nicotinamide phosphoribosyltransferase (nampt) inhibitors.
J.Med.Chem., 56, 2013
1NIY
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BU of 1niy by Molmil
THREE DIMENSIONAL SOLUTION STRUCTURE OF HAINANTOXIN-IV BY 2D 1H-NMR
Descriptor: HAINANTOXIN-IV
Authors:Li, D, Lu, S, Gu, X, Liang, S.
Deposit date:2002-12-30
Release date:2003-01-14
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:Structure-Activity Relationships of Hainantoxin-IV and Structure Determination of Active and Inactive Sodium Channel Blockers.
J.Biol.Chem., 279, 2004
1NIX
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BU of 1nix by Molmil
THREE DIMENSIONAL SOLUTION STRUCTURE OF HAINANTOXIN-I BY 2D 1H-NMR
Descriptor: HAINANTOXIN-I
Authors:Li, D, Liang, S.
Deposit date:2002-12-29
Release date:2003-01-14
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:Function and solution structure of hainantoxin-I, a novel insect sodium channel inhibitor from the Chinese bird spider Selenocosmia hainana.
Febs Lett., 555, 2003
4KFO
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BU of 4kfo by Molmil
Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors
Descriptor: 1,2-ETHANEDIOL, N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-6-carboxamide, Nicotinamide phosphoribosyltransferase, ...
Authors:Zheng, X, Bauer, P, Baumeister, T, Buckmelter, A.J, Caligiuri, M, Clodfelter, K.H, Han, B, Ho, Y, Kley, N, Lin, J, Reynolds, D.J, Sharma, G, Smith, C.C, Wang, Z, Dragovich, P.S, Gunzner-Tosteb, J, Liederer, B.M, Ly, J, O'Brien, T, Oh, A, Wang, L, Wang, W, Xiao, Y, Zak, M, Zhao, G, Yuen, P, Bair, K.W.
Deposit date:2013-04-27
Release date:2013-05-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-based identification of ureas as novel nicotinamide phosphoribosyltransferase (nampt) inhibitors.
J.Med.Chem., 56, 2013
5YSW
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BU of 5ysw by Molmil
Crystal Structure Analysis of Rif16 in complex with R-L
Descriptor: (2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE
Authors:Li, F.W, Qi, F.F, Xiao, Y.L, Zhao, G.P, Li, S.Y.
Deposit date:2017-11-15
Release date:2018-07-04
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Deciphering the late steps of rifamycin biosynthesis.
Nat Commun, 9, 2018

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