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7L7G
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BU of 7l7g by Molmil
Electron cryo-microscopy of the eukaryotic translation initiation factor 2B from Homo sapiens (updated model of PDB ID: 6CAJ)
Descriptor: 2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide, Translation initiation factor eIF-2B subunit alpha, Translation initiation factor eIF-2B subunit beta, ...
Authors:Tsai, J.C, Miller-Vedam, L.E, Anand, A, Jaishankar, P, Nguyen, H.C, Wang, L, Renslo, A.R, Frost, A, Walter, P.
Deposit date:2020-12-28
Release date:2021-03-24
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (3 Å)
Cite:eIF2B conformation and assembly state regulates the integrated stress response.
Elife, 10, 2021
8EG6
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BU of 8eg6 by Molmil
huCaspase-6 in complex with inhibitor 2a
Descriptor: (3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R.
Deposit date:2022-09-11
Release date:2023-05-10
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
8EG5
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BU of 8eg5 by Molmil
huCaspase-6 in complex with inhibitor 3a
Descriptor: (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form), 1,2-ETHANEDIOL, Caspase-6 subunit p11, ...
Authors:Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R.
Deposit date:2022-09-11
Release date:2023-05-10
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
8F99
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BU of 8f99 by Molmil
Compound 10 bound to procaspase-6
Descriptor: 5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6
Authors:Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R.
Deposit date:2022-11-23
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
8F97
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BU of 8f97 by Molmil
Compound 5 bound to procaspase-6
Descriptor: 1,2-ETHANEDIOL, 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol, CHLORIDE ION, ...
Authors:Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R.
Deposit date:2022-11-23
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
8F98
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BU of 8f98 by Molmil
Compound 8 bound to procaspase-6
Descriptor: 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6
Authors:Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R.
Deposit date:2022-11-23
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
8F9B
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BU of 8f9b by Molmil
Compound 19 bound to procaspase-6
Descriptor: 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6
Authors:Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R.
Deposit date:2022-11-23
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
8F78
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BU of 8f78 by Molmil
Compound 1 bound to procaspase-6
Descriptor: 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol, CHLORIDE ION, Procaspase-6
Authors:Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R.
Deposit date:2022-11-18
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
8F9A
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BU of 8f9a by Molmil
Compound 11 bound to procaspase-6
Descriptor: 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6
Authors:Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R.
Deposit date:2022-11-23
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
8F9C
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BU of 8f9c by Molmil
Compound 20 bound to procaspase-6
Descriptor: 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6
Authors:Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R.
Deposit date:2022-11-23
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
8F9D
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BU of 8f9d by Molmil
Compound 21 bound to procaspase-6
Descriptor: 1,2-ETHANEDIOL, 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol, DI(HYDROXYETHYL)ETHER, ...
Authors:Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R.
Deposit date:2022-11-23
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
8FBV
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BU of 8fbv by Molmil
Compound 7 bound to procaspase-6
Descriptor: 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6
Authors:Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R.
Deposit date:2022-11-30
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
8F96
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BU of 8f96 by Molmil
Compound 3 bound to procaspase-6
Descriptor: 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6
Authors:Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R.
Deposit date:2022-11-23
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
7TCZ
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BU of 7tcz by Molmil
Human cytomegalovirus protease mutant (C84A, C87A, C138A, C202A) in complex with inhibitor
Descriptor: Assemblin, [1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate
Authors:Hulce, K.R, Bohn, M, Ongpipattanakul, C, Jaishankar, P, Renslo, A.R, Craik, C.S.
Deposit date:2021-12-29
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Inhibiting a dynamic viral protease by targeting a non-catalytic cysteine.
Cell Chem Biol, 29, 2022
6CAJ
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BU of 6caj by Molmil
Electron cryo-microscopy of the eukaryotic translation initiation factor 2B from Homo sapiens
Descriptor: 2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide, Translation initiation factor eIF-2B subunit alpha, Translation initiation factor eIF-2B subunit beta, ...
Authors:Tsai, J.C, Miller-Vedam, L.E, Anand, A.A, Jaishankar, P, Nguyen, H.C, Renslo, A.R, Frost, A, Walter, P.
Deposit date:2018-01-31
Release date:2018-04-11
Last modified:2019-11-20
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structure of the nucleotide exchange factor eIF2B reveals mechanism of memory-enhancing molecule.
Science, 359, 2018
3HD3
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BU of 3hd3 by Molmil
High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047
Descriptor: (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide, 1,2-ETHANEDIOL, Cruzipain, ...
Authors:Kerr, I.D, Debnath, M, Brinen, L.S.
Deposit date:2009-05-06
Release date:2009-10-06
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Novel non-peptidic vinylsulfones targeting the S2 and S3 subsites of parasite cysteine proteases.
Bioorg.Med.Chem.Lett., 19, 2009
4HVA
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BU of 4hva by Molmil
Mechanistic and Structural Understanding of Uncompetitive Inhibitors of Caspase-6
Descriptor: Caspase-6, N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide, VEID Inhibitor
Authors:Murray, J.M, Steffek, M.
Deposit date:2012-11-05
Release date:2013-03-20
Method:X-RAY DIFFRACTION (2.074 Å)
Cite:Mechanistic and structural understanding of uncompetitive inhibitors of caspase-6.
Plos One, 7, 2012
7U9B
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BU of 7u9b by Molmil
Crystal structure of indoline 7 with KPC-2
Descriptor: Carbapenem-hydrolyzing beta-lactamase KPC, [(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
Authors:Akhtar, A, Chen, Y.
Deposit date:2022-03-10
Release date:2023-03-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors
To Be Published
7U8S
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BU of 7u8s by Molmil
Crystal Structure of KPC-2 with compound 2
Descriptor: 3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide, Carbapenem-hydrolyzing beta-lactamase KPC
Authors:Akhtar, A, Chen, Y.
Deposit date:2022-03-09
Release date:2023-03-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors
To Be Published
7U70
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BU of 7u70 by Molmil
Crystal Structure of CTX-M-14 with compound 2
Descriptor: 3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide, Beta-lactamase
Authors:Akhtar, A, Chen, Y.
Deposit date:2022-03-07
Release date:2023-03-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors
To Be Published
7UA7
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BU of 7ua7 by Molmil
Crystal structure of indoline 9 with KPC-2
Descriptor: Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate
Authors:Akhtar, A, Chen, Y.
Deposit date:2022-03-11
Release date:2023-03-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.247 Å)
Cite:Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors
To Be Published
6BU3
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BU of 6bu3 by Molmil
CTX-M-27 Beta-Lactamase in Complex with a Non-Covalent Tetrazole Inhibitor
Descriptor: Beta-lactamase, N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide, SULFATE ION
Authors:Pemberton, O.A, Chen, Y.
Deposit date:2017-12-08
Release date:2018-06-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Antibacterial Spectrum of a Tetrazole-Based Reversible Inhibitor of Serine beta-Lactamases.
Antimicrob. Agents Chemother., 62, 2018
6BT6
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BU of 6bt6 by Molmil
CTX-M-14 S237A Beta-Lactamase in Complex with a Non-Covalent Tetrazole Inhibitor
Descriptor: Beta-lactamase, N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
Authors:Pemberton, O.A, Chen, Y.
Deposit date:2017-12-05
Release date:2018-06-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Antibacterial Spectrum of a Tetrazole-Based Reversible Inhibitor of Serine beta-Lactamases.
Antimicrob. Agents Chemother., 62, 2018
6OOF
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BU of 6oof by Molmil
CTX-M-14 Beta Lactamase with Compound 20
Descriptor: 3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide, Beta-lactamase
Authors:Kemp, M, Chen, Y.
Deposit date:2019-04-23
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.236 Å)
Cite:An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Org Chem Front, 6, 2019
6OOK
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BU of 6ook by Molmil
CTX-M-14 Beta Lactamase with Compound 3
Descriptor: 3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide, Beta-lactamase, PHOSPHATE ION
Authors:Kemp, M, Chen, Y.
Deposit date:2019-04-23
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Org Chem Front, 6, 2019

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