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1KCQ
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BU of 1kcq by Molmil
Human Gelsolin Domain 2 with a Cd2+ bound
Descriptor: CADMIUM ION, GELSOLIN
Authors:Kazmirski, S.L, Isaacson, R.L, An, C, Buckle, A, Johnson, C.M, Daggett, V, Fersht, A.R.
Deposit date:2001-11-09
Release date:2002-01-04
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Loss of a metal-binding site in gelsolin leads to familial amyloidosis-Finnish type.
Nat.Struct.Biol., 9, 2002
1XXI
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BU of 1xxi by Molmil
ADP Bound E. coli Clamp Loader Complex
Descriptor: ADENOSINE-5'-DIPHOSPHATE, DNA polymerase III subunit gamma, DNA polymerase III, ...
Authors:Kazmirski, S.L, Podobnik, M, Weitze, T.F, O'Donnell, M, Kuriyan, J.
Deposit date:2004-11-05
Release date:2004-12-07
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (4.1 Å)
Cite:Structural analysis of the inactive state of the Escherichia coli DNA polymerase clamp-loader complex
Proc.Natl.Acad.Sci.USA, 101, 2004
1XXH
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BU of 1xxh by Molmil
ATPgS Bound E. Coli Clamp Loader Complex
Descriptor: DNA polymerase III subunit gamma, DNA polymerase III, delta prime subunit, ...
Authors:Kazmirski, S.L, Podobnik, M, Weitze, T.F, O'Donnell, M, Kuriyan, J.
Deposit date:2004-11-05
Release date:2004-12-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.45 Å)
Cite:Structural analysis of the inactive state of the Escherichia coli DNA polymerase clamp-loader complex
Proc.Natl.Acad.Sci.USA, 101, 2004
5BNM
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BU of 5bnm by Molmil
E. coli FabH with Small Molecule Inhibitor 1
Descriptor: 3-oxoacyl-[acyl-carrier-protein] synthase 3, N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide, SULFATE ION, ...
Authors:Kazmirski, S.L, McKinney, D.C.
Deposit date:2015-05-26
Release date:2016-05-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Antibacterial FabH Inhibitors with Mode of Action Validated in Haemophilus influenzae by in Vitro Resistance Mutation Mapping.
Acs Infect Dis., 2, 2016
5BNR
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BU of 5bnr by Molmil
E. coli Fabh with small molecule inhibitor 2
Descriptor: 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 3
Authors:Kazmirski, S.L, McKinney, D.C.
Deposit date:2015-05-26
Release date:2016-05-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Antibacterial FabH Inhibitors with Mode of Action Validated in Haemophilus influenzae by in Vitro Resistance Mutation Mapping.
Acs Infect Dis., 2, 2016
5BQS
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BU of 5bqs by Molmil
S. Pneumoniae Fabh with small molecule inhibitor 4
Descriptor: 1-{5-[2-chloro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 3, SODIUM ION
Authors:Kazmirski, S.L, McKinney, D.C.
Deposit date:2015-05-29
Release date:2016-05-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Antibacterial FabH Inhibitors with Mode of Action Validated in Haemophilus influenzae by in Vitro Resistance Mutation Mapping.
Acs Infect Dis., 2, 2016
5BNS
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BU of 5bns by Molmil
E. coli Fabh with small molecule inhibitor 2
Descriptor: 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide, 3-oxoacyl-[acyl-carrier-protein] synthase 3
Authors:Kazmirski, S.L, McKinney, D.C.
Deposit date:2015-05-26
Release date:2016-05-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Antibacterial FabH Inhibitors with Mode of Action Validated in Haemophilus influenzae by in Vitro Resistance Mutation Mapping.
Acs Infect Dis., 2, 2016
3GLH
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BU of 3glh by Molmil
Crystal Structure of the E. coli clamp loader bound to Psi Peptide
Descriptor: DNA polymerase III subunit delta, DNA polymerase III subunit delta', DNA polymerase III subunit tau
Authors:Kazmirski, S.L, Simonetta, K.R, Kuriyan, J.
Deposit date:2009-03-12
Release date:2009-05-26
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.891 Å)
Cite:The mechanism of ATP-dependent primer-template recognition by a clamp loader complex.
Cell(Cambridge,Mass.), 137, 2009
4W6E
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BU of 4w6e by Molmil
Human Tankyrase 1 with small molecule inhibitor
Descriptor: 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one, Tankyrase-1, ZINC ION
Authors:Kazmirski, S.L, Johannes, J, Boriack-Sjodin, P.A, Howard, T.
Deposit date:2014-08-20
Release date:2015-05-13
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology.
Acs Med.Chem.Lett., 6, 2015
3K3I
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BU of 3k3i by Molmil
p38alpha bound to novel DGF-out compound PF-00215955
Descriptor: (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14
Authors:Kazmirski, S.L, DiNitto, J.P.
Deposit date:2009-10-02
Release date:2009-11-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The design, synthesis and potential utility of fluorescence probes that target DFG-out conformation of p38alpha for high throughput screening binding assay.
Chem.Biol.Drug Des., 74, 2009
3K3J
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BU of 3k3j by Molmil
P38alpha bound to novel DFG-out compound PF-00416121
Descriptor: 2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14
Authors:Kazmirski, S.L, DiNitto, J.P.
Deposit date:2009-10-02
Release date:2009-11-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.995 Å)
Cite:The Design, Synthesis and Potential Utility of Fluorescence Probes that Target DFG-out Conformation of p38alpha for High Throughput Screening Binding Assay.
Chem.Biol.Drug Des., 74, 2009
3DV3
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BU of 3dv3 by Molmil
MEK1 with PF-04622664 Bound
Descriptor: 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ...
Authors:Kazmirski, S.L, Kothe, M, Ding, Y.-H.
Deposit date:2008-07-18
Release date:2009-07-21
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
Bioorg.Med.Chem.Lett., 19, 2009
5ECE
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BU of 5ece by Molmil
Tankyrase 1 with Phthalazinone 1
Descriptor: 1,2-ETHANEDIOL, 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, ACETATE ION, ...
Authors:Kazmirski, S.L, Johannes, J, Read, J.A, Howard, T, Larsen, N.A, Ferguson, A.D.
Deposit date:2015-10-20
Release date:2015-11-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
5EBT
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BU of 5ebt by Molmil
Tankyrase 1 with Phthalazinone 2
Descriptor: (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, Tankyrase-1, ...
Authors:Kazmirski, S.L, Johannes, J.
Deposit date:2015-10-19
Release date:2016-03-02
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
4W5S
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BU of 4w5s by Molmil
Tankyrase in complex with compound
Descriptor: 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one, GLYCEROL, Tankyrase-1, ...
Authors:Johannes, J, Kazmirski, S.L, Boriack-Sjodin, P.A, Howard, T.
Deposit date:2014-08-18
Release date:2015-05-13
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology.
Acs Med.Chem.Lett., 6, 2015
6FS0
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BU of 6fs0 by Molmil
INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH AZD5991
Descriptor: AZD5991, Fab Heavy Chain, Fab Light Chain, ...
Authors:Hargreaves, D.
Deposit date:2018-02-18
Release date:2018-12-26
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
4KPX
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BU of 4kpx by Molmil
Hin GlmU bound to WG766
Descriptor: Bifunctional protein GlmU, MAGNESIUM ION, N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide, ...
Authors:Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A.
Deposit date:2013-05-14
Release date:2014-10-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
4KQL
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BU of 4kql by Molmil
Hin GlmU bound to WG578
Descriptor: Bifunctional protein GlmU, MAGNESIUM ION, N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide, ...
Authors:Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A.
Deposit date:2013-05-15
Release date:2014-10-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
4Z8D
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BU of 4z8d by Molmil
Antibacterial FabH Inhibitors with Validated Mode of Action in Haemophilus Influenzae by in vitro resistance mutation mapping
Descriptor: 3-oxoacyl-[acyl-carrier-protein] synthase 3, SULFATE ION, trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid
Authors:Lahiri, S.D.
Deposit date:2015-04-08
Release date:2016-05-04
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Antibacterial FabH Inhibitors with Mode of Action Validated in Haemophilus influenzae by in Vitro Resistance Mutation Mapping.
Acs Infect Dis., 2, 2016
1EM8
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BU of 1em8 by Molmil
Crystal structure of chi and psi subunit heterodimer from DNA POL III
Descriptor: DNA POLYMERASE III CHI SUBUNIT, DNA POLYMERASE III PSI SUBUNIT
Authors:Gulbis, J.M, Finkelstein, J, O'Donnell, M, Kuriyan, J.
Deposit date:2000-03-16
Release date:2003-08-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of the chi:psi sub-assembly of the Escherichia coli DNA polymerase clamp-loader complex.
Eur.J.Biochem., 271, 2004
6QB3
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BU of 6qb3 by Molmil
Apo Mcl1 in a complex with a scFv
Descriptor: Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55
Authors:Kazmirski, S, Hargreaves, D.
Deposit date:2018-12-20
Release date:2019-11-06
Last modified:2019-11-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
4KNR
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BU of 4knr by Molmil
Hin GlmU bound to WG188
Descriptor: Bifunctional protein GlmU, MAGNESIUM ION, N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide, ...
Authors:Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A.
Deposit date:2013-05-10
Release date:2014-10-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
4KPZ
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BU of 4kpz by Molmil
Hin GlmU bound to a small molecule fragment
Descriptor: 1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione, Bifunctional protein GlmU, MAGNESIUM ION, ...
Authors:Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A.
Deposit date:2013-05-14
Release date:2014-10-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
4KNX
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BU of 4knx by Molmil
Hin GlmU Bound to WG176
Descriptor: Bifunctional protein GlmU, MAGNESIUM ION, SULFATE ION, ...
Authors:Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A.
Deposit date:2013-05-10
Release date:2014-10-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Bioorg.Med.Chem., 22, 2014
6FS1
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BU of 6fs1 by Molmil
MCL1 in complex with an indole acid ligand
Descriptor: 1,2-ETHANEDIOL, 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Kasmirski, S, Hargreaves, D.
Deposit date:2018-02-18
Release date:2018-12-26
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018

 

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