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2ZNB
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BU of 2znb by Molmil
METALLO-BETA-LACTAMASE (CADMIUM-BOUND FORM)
Descriptor: CADMIUM ION, METALLO-BETA-LACTAMASE, SODIUM ION
Authors:Concha, N.O, Herzberg, O.
Deposit date:1997-10-14
Release date:1998-01-28
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal structures of the cadmium- and mercury-substituted metallo-beta-lactamase from Bacteroides fragilis.
Protein Sci., 6, 1997
3ZNB
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BU of 3znb by Molmil
METALLO-BETA-LACTAMASE (ZN, HG-BOUND FORM)
Descriptor: MERCURY (II) ION, METALLO-BETA-LACTAMASE, SODIUM ION, ...
Authors:Concha, N.O, Herzberg, O.
Deposit date:1997-10-15
Release date:1998-01-28
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structures of the cadmium- and mercury-substituted metallo-beta-lactamase from Bacteroides fragilis.
Protein Sci., 6, 1997
1DDK
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BU of 1ddk by Molmil
CRYSTAL STRUCTURE OF IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA
Descriptor: ACETIC ACID, IMP-1 METALLO BETA-LACTAMASE, ZINC ION
Authors:Concha, N.O, Janson, C.A, Rowling, P, Pearson, S, Cheever, C.A, Clarke, B.P, Lewis, C, Galleni, M, Frere, J.M, Payne, D.J, Bateson, J.H, Abdel-Meguid, S.S.
Deposit date:1999-11-10
Release date:2000-11-13
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal structure of the IMP-1 metallo beta-lactamase from Pseudomonas aeruginosa and its complex with a mercaptocarboxylate inhibitor: binding determinants of a potent, broad-spectrum inhibitor.
Biochemistry, 39, 2000
1DD6
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BU of 1dd6 by Molmil
IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A MERCAPTOCARBOXYLATE INHIBITOR
Descriptor: (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID, IMP-1 METALLO BETA-LACTAMASE, SULFATE ION, ...
Authors:Concha, N.O, Janson, C.A, Rowling, P, Pearson, S, Cheever, C.A, Clarke, B.P, Lewis, C, Galleni, M, Frere, J.M, Payne, D.J, Bateson, J.H, Abdel-Meguid, S.S.
Deposit date:1999-11-08
Release date:2000-11-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of the IMP-1 metallo beta-lactamase from Pseudomonas aeruginosa and its complex with a mercaptocarboxylate inhibitor: binding determinants of a potent, broad-spectrum inhibitor.
Biochemistry, 39, 2000
2RAN
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BU of 2ran by Molmil
RAT ANNEXIN V CRYSTAL STRUCTURE: CA2+-INDUCED CONFORMATIONAL CHANGES
Descriptor: ANNEXIN V, CALCIUM ION, SULFATE ION
Authors:Concha, N.O, Head, J.F, Kaetzel, M.A, Dedman, J.R, Seaton, B.A.
Deposit date:1994-09-01
Release date:1994-11-30
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Rat annexin V crystal structure: Ca(2+)-induced conformational changes.
Science, 261, 1993
4YZC
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BU of 4yzc by Molmil
Crystal structure of pIRE1alpha in complex with staurosporine
Descriptor: STAUROSPORINE, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Concha, N.O.
Deposit date:2015-03-24
Release date:2015-11-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.494 Å)
Cite:Long-Range Inhibitor-Induced Conformational Regulation of Human IRE1 alpha Endoribonuclease Activity.
Mol.Pharmacol., 88, 2015
4YZ9
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BU of 4yz9 by Molmil
Crystal Structure of human phosphorylated IRE1alpha in complex with a type III kinase inhibitor (GSK2850163A)
Descriptor: (5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Concha, N.O.
Deposit date:2015-03-24
Release date:2015-11-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.463 Å)
Cite:Long-Range Inhibitor-Induced Conformational Regulation of Human IRE1 alpha Endoribonuclease Activity.
Mol.Pharmacol., 88, 2015
4YZD
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BU of 4yzd by Molmil
Crystal Structure of human phosphorylated IRE1alpha in complex with ADP-Mg
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Concha, N.O.
Deposit date:2015-03-24
Release date:2015-11-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.102 Å)
Cite:Long-Range Inhibitor-Induced Conformational Regulation of Human IRE1 alpha Endoribonuclease Activity.
Mol.Pharmacol., 88, 2015
1ZNB
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BU of 1znb by Molmil
METALLO-BETA-LACTAMASE
Descriptor: METALLO-BETA-LACTAMASE, SODIUM ION, ZINC ION
Authors:Concha, N.O, Herzberg, O.
Deposit date:1996-06-06
Release date:1997-01-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal structure of the wide-spectrum binuclear zinc beta-lactamase from Bacteroides fragilis.
Structure, 4, 1996
2FVC
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BU of 2fvc by Molmil
Crystal structure of NS5B BK strain (delta 24) in complex with a 3-(1,1-Dioxo-2H-(1,2,4)-benzothiadiazin-3-yl)-4-hydroxy-2(1H)-quinolinone
Descriptor: 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one, polyprotein
Authors:Concha, N.O, Wonacott, A, Singh, O.
Deposit date:2006-01-30
Release date:2007-01-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:3-(1,1-dioxo-2H-(1,2,4)-benzothiadiazin-3-yl)-4-hydroxy-2(1H)-quinolinones, potent inhibitors of hepatitis C virus RNA-dependent RNA polymerase.
J.Med.Chem., 49, 2006
1GFW
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BU of 1gfw by Molmil
THE 2.8 ANGSTROM CRYSTAL STRUCTURE OF CASPASE-3 (APOPAIN OR CPP32)IN COMPLEX WITH AN ISATIN SULFONAMIDE INHIBITOR.
Descriptor: 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE, CASPASE-3 (APOPAIN, P10), ...
Authors:Concha, N.O, Janson, C.A.
Deposit date:2000-06-16
Release date:2000-06-23
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Potent and selective nonpeptide inhibitors of caspases 3 and 7 inhibit apoptosis and maintain cell functionality.
J.Biol.Chem., 275, 2000
8UHO
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BU of 8uho by Molmil
Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A
Descriptor: 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide
Authors:Concha, N.O, Williams, S.P.
Deposit date:2023-10-09
Release date:2024-03-13
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
8UIF
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BU of 8uif by Molmil
Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A
Descriptor: 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide
Authors:Concha, N.O, Williams, S.P.
Deposit date:2023-10-10
Release date:2024-02-14
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
8UIA
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BU of 8uia by Molmil
Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365097A
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, GLYCEROL, ...
Authors:Concha, N.O, Williams, S.P.
Deposit date:2023-10-10
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
3E88
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BU of 3e88 by Molmil
Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors
Descriptor: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol, Glycogen synthase kinase-3 beta peptide, RAC-beta serine/threonine-protein kinase
Authors:Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P.
Deposit date:2008-08-19
Release date:2008-10-14
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
3E8C
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BU of 3e8c by Molmil
Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors
Descriptor: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor peptide
Authors:Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P.
Deposit date:2008-08-19
Release date:2008-11-18
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
3E87
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BU of 3e87 by Molmil
Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors
Descriptor: Glycogen synthase kinase-3 beta peptide, N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide, RAC-beta serine/threonine-protein kinase
Authors:Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P.
Deposit date:2008-08-19
Release date:2008-10-14
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
3E8D
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BU of 3e8d by Molmil
Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors
Descriptor: 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol, Glycogen synthase kinase-3 beta peptide, RAC-beta serine/threonine-protein kinase
Authors:Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P.
Deposit date:2008-08-19
Release date:2008-10-14
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
3E8E
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BU of 3e8e by Molmil
Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors
Descriptor: 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol, PKI inhibitor peptide, cAMP-dependent protein kinase catalytic subunit alpha
Authors:Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P.
Deposit date:2008-08-19
Release date:2008-11-18
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
6NT2
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BU of 6nt2 by Molmil
type 1 PRMT in complex with the inhibitor GSK3368715
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, GLYCEROL, N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine, ...
Authors:Concha, N.O.
Deposit date:2019-01-28
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Anti-tumor Activity of the Type I PRMT Inhibitor, GSK3368715, Synergizes with PRMT5 Inhibition through MTAP Loss.
Cancer Cell, 36, 2019
3HHK
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BU of 3hhk by Molmil
HCV NS5b polymerase complex with a substituted benzothiadizine
Descriptor: 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide, HCV NS5 polymerase
Authors:Concha, N.O, Singh, O.
Deposit date:2009-05-15
Release date:2009-09-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Substituted benzothiadizine inhibitors of Hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
3D0E
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BU of 3d0e by Molmil
Crystal structure of human Akt2 in complex with GSK690693
Descriptor: 4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3-yn-2-ol, RAC-beta serine/threonine-protein kinase
Authors:Concha, N.O, Smallwood, A.
Deposit date:2008-05-01
Release date:2008-10-21
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of 4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-3-piperidinylmethyl]oxy}-1H-imidazo[4,5-c]pyridin-4-yl)-2-methyl-3-butyn-2-ol (GSK690693), a novel inhibitor of AKT kinase.
J.Med.Chem., 51, 2008
1A8B
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BU of 1a8b by Molmil
RAT ANNEXIN V COMPLEXED WITH GLYCEROPHOSPHOETHANOLAMINE
Descriptor: ANNEXIN V, CALCIUM ION, L-ALPHA-GLYCEROPHOSPHORYLETHANOLAMINE
Authors:Swairjo, M.A, Concha, N.O, Kaetzel, M.A, Dedman, J.R, Seaton, B.A.
Deposit date:1998-03-23
Release date:1998-06-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Ca(2+)-bridging mechanism and phospholipid head group recognition in the membrane-binding protein annexin V.
Nat.Struct.Biol., 2, 1995
1A8A
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BU of 1a8a by Molmil
RAT ANNEXIN V COMPLEXED WITH GLYCEROPHOSPHOSERINE
Descriptor: ANNEXIN V, CALCIUM ION, L-ALPHA-GLYCEROPHOSPHORYLSERINE
Authors:Swairjo, M.A, Concha, N.O, Kaetzel, M.A, Dedman, J.R, Seaton, B.A.
Deposit date:1998-03-23
Release date:1998-06-17
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Ca(2+)-bridging mechanism and phospholipid head group recognition in the membrane-binding protein annexin V.
Nat.Struct.Biol., 2, 1995
8ULD
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BU of 8uld by Molmil
SARA CoV-2 3C-like protease in complex with GSK3487016A
Descriptor: 1,2-ETHANEDIOL, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide, Replicase polyprotein 1a
Authors:Williams, S.P, Concha, N.O.
Deposit date:2023-10-16
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024

 

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