Author results

1WKO
  • Download 1wko
  • View 1wko
Molmil generated image of 1wko
TERMINAL FLOWER 1 (TFL1) FROM ARABIDOPSIS THALIANA
Descriptor:TERMINAL FLOWER 1 protein
Authors:Miller, D., Banfield, M.J., Winter, V.J., Brady, R.L.
Deposit date:2004-06-01
Release date:2005-06-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A divergent external loop confers antagonistic activity on floral regulators FT and TFL1.
Embo J., 25, 2006
1WKP
  • Download 1wkp
  • View 1wkp
Molmil generated image of 1wkp
FLOWERING LOCUS T (FT) FROM ARABIDOPSIS THALIANA
Descriptor:FLOWERING LOCUS T protein, SULFATE ION
Authors:Miller, D., Banfield, M.J., Winter, V.J., Brady, R.L.
Deposit date:2004-06-01
Release date:2005-06-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A divergent external loop confers antagonistic activity on floral regulators FT and TFL1.
Embo J., 25, 2006
3DO7
  • Download 3do7
  • View 3do7
Molmil generated image of 3do7
X-RAY STRUCTURE OF A NF-KB P52/RELB/DNA COMPLEX
Descriptor:5'-D(*DCP*DGP*DGP*DGP*DAP*DAP*DTP*DTP*DCP*DCP*DC)-3', Avian reticuloendotheliosis viral (V-rel) oncogene related B, Nuclear factor NF-kappa-B p100 subunit
Authors:Fusco, A., Huang, D.B., Miller, D., Vu, D., Ghosh, G.
Deposit date:2008-07-03
Release date:2009-07-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:NF-kapppaB p52:RelB heterodimer uses different binding modes to recognize different kappaB DNA
TO BE PUBLISHED
3QRI
  • Download 3qri
  • View 3qri
Molmil generated image of 3qri
THE CRYSTAL STRUCTURE OF HUMAN ABL1 KINASE DOMAIN IN COMPLEX WITH DCC-2036
Descriptor:Tyrosine-protein kinase ABL1, SODIUM ION, 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
Authors:Chan, W.W., Wise, S.C., Kaufman, M.D., Ahn, Y.M., Ensinger, C.L., Haack, T., Hood, M.M., Jones, J., Lord, J.W., Lu, W.P., Miller, D., Patt, W.C., Smith, B.D., Petillo, P.A., Rutkoski, T.J., Telikepalli, H., Vogeti, L., Yao, T., Chun, L., Clark, R., Evangelista, P., Gavrilescu, L.C., Lazarides, K., Zaleskas, V.M., Stewart, L.J., Van Etten, R.A., Flynn, D.L.
Deposit date:2011-02-18
Release date:2011-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Conformational Control Inhibition of the BCR-ABL1 Tyrosine Kinase, Including the Gatekeeper T315I Mutant, by the Switch-Control Inhibitor DCC-2036.
Cancer Cell, 19, 2011
3QRJ
  • Download 3qrj
  • View 3qrj
Molmil generated image of 3qrj
THE CRYSTAL STRUCTURE OF HUMAN ABL1 KINASE DOMAIN T315I MUTANT IN COMPLEX WITH DCC-2036
Descriptor:Tyrosine-protein kinase ABL1, 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
Authors:Chan, W.W., Wise, S.C., Kaufman, M.D., Ahn, Y.M., Ensinger, C.L., Haack, T., Hood, M.M., Jones, J., Lord, J.W., Lu, W.P., Miller, D., Patt, W.C., Smith, B.D., Petillo, P.A., Rutkoski, T.J., Telikepalli, H., Vogeti, L., Yao, T., Chun, L., Clark, R., Evangelista, P., Gavrilescu, L.C., Lazarides, K., Zaleskas, V.M., Stewart, L.J., Van Etten, R.A., Flynn, D.L.
Deposit date:2011-02-18
Release date:2011-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Conformational Control Inhibition of the BCR-ABL1 Tyrosine Kinase, Including the Gatekeeper T315I Mutant, by the Switch-Control Inhibitor DCC-2036.
Cancer Cell, 19, 2011
3QRK
  • Download 3qrk
  • View 3qrk
Molmil generated image of 3qrk
THE CRYSTAL STRUCTURE OF HUMAN ABL1 KINASE DOMAIN IN COMPLEX WITH DP-987
Descriptor:Tyrosine-protein kinase ABL1, (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Authors:Chan, W.W., Wise, S.C., Kaufman, M.D., Ahn, Y.M., Ensinger, C.L., Haack, T., Hood, M.M., Jones, J., Lord, J.W., Lu, W.P., Miller, D., Patt, W.C., Smith, B.D., Petillo, P.A., Rutkoski, T.J., Telikepalli, H., Vogeti, L., Yao, T., Chun, L., Clark, R., Evangelista, P., Gavrilescu, L.C., Lazarides, K., Zaleskas, V.M., Stewart, L.J., Van Etten, R.A., Flynn, D.L.
Deposit date:2011-02-18
Release date:2011-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Conformational Control Inhibition of the BCR-ABL1 Tyrosine Kinase, Including the Gatekeeper T315I Mutant, by the Switch-Control Inhibitor DCC-2036.
Cancer Cell, 19, 2011
5C0K
  • Download 5c0k
  • View 5c0k
Molmil generated image of 5c0k
FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 3
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, 1,2-ETHANEDIOL, ...
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-12
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C0L
  • Download 5c0l
  • View 5c0l
Molmil generated image of 5c0l
FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 2
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, 4-(4-bromo-1H-pyrazol-1-yl)piperidinium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-12
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C3H
  • Download 5c3h
  • View 5c3h
Molmil generated image of 5c3h
FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 1
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-17
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C3K
  • Download 5c3k
  • View 5c3k
Molmil generated image of 5c3k
FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 4
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-17
Release date:2015-08-12
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7A
  • Download 5c7a
  • View 5c7a
Molmil generated image of 5c7a
FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 7
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-24
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7B
  • Download 5c7b
  • View 5c7b
Molmil generated image of 5c7b
FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 5
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-24
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7C
  • Download 5c7c
  • View 5c7c
Molmil generated image of 5c7c
FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 18
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-24
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7D
  • Download 5c7d
  • View 5c7d
Molmil generated image of 5c7d
FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 17
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-24
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C83
  • Download 5c83
  • View 5c83
Molmil generated image of 5c83
FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 21
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-25
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C84
  • Download 5c84
  • View 5c84
Molmil generated image of 5c84
FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOSIS PROTEINS: COMPOUND 20
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION, (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
Authors:Chessari, G., Buck, I.M., Day, J.E.H., Day, P.J., Iqbal, A., Johnson, C.N., Lewis, E.J., Martins, V., Miller, D., Reader, M., Rees, D.C., Rich, S.J., Tamanini, E., Vitorino, M., Ward, G.A., Williams, P.A., Williams, G., Wilsher, N.E., Woolford, A.J.-A.
Deposit date:2015-06-25
Release date:2015-08-12
Last modified:2015-09-09
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
2LK4
  • Download 2lk4
  • View 2lk4
Molmil generated image of 2lk4
STRUCTURAL AND MECHANISTIC INSIGHTS INTO THE INTERACTION BETWEEN PAT PYK2 AND PAXILLIN LD MOTIF
Descriptor:Protein-tyrosine kinase 2-beta
Authors:Vanarotti, M., Miller, D., Guibao, C., Zheng, J.
Deposit date:2011-10-04
Release date:2012-10-10
Last modified:2014-12-31
Method:SOLUTION NMR
Cite:Structural and Mechanistic Insights into the Interaction between Pyk2 and Paxillin LD Motifs.
J.Mol.Biol., 426, 2014
3H5A
  • Download 3h5a
  • View 3h5a
Molmil generated image of 3h5a
CRYSTAL STRUCTURE OF E. COLI MCCB
Descriptor:MccB protein, ZINC ION
Authors:Regni, C.A., Roush, R.F., Miller, D., Nourse, A., Walsh, C.T., Schulman, B.A.
Deposit date:2009-04-21
Release date:2009-06-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:How the MccB bacterial ancestor of ubiquitin E1 initiates biosynthesis of the microcin C7 antibiotic.
Embo J., 28, 2009
3H5N
  • Download 3h5n
  • View 3h5n
Molmil generated image of 3h5n
CRYSTAL STRUCTURE OF E. COLI MCCB + ATP
Descriptor:MccB protein, ZINC ION, MAGNESIUM ION, ...
Authors:Regni, C.A., Roush, R.F., Miller, D., Nourse, A., Walsh, C.T., Schulman, B.A.
Deposit date:2009-04-22
Release date:2009-06-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:How the MccB bacterial ancestor of ubiquitin E1 initiates biosynthesis of the microcin C7 antibiotic.
Embo J., 28, 2009
3H5R
  • Download 3h5r
  • View 3h5r
Molmil generated image of 3h5r
CRYSTAL STRUCTURE OF E. COLI MCCB + SUCCINIMIDE
Descriptor:MccB protein, Microcin C7 analog, ZINC ION, ...
Authors:Regni, C.A., Roush, R.F., Miller, D., Nourse, A., Walsh, C.T., Schulman, B.A.
Deposit date:2009-04-22
Release date:2009-06-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:How the MccB bacterial ancestor of ubiquitin E1 initiates biosynthesis of the microcin C7 antibiotic.
Embo J., 28, 2009
3H9G
  • Download 3h9g
  • View 3h9g
Molmil generated image of 3h9g
CRYSTAL STRUCTURE OF E. COLI MCCB + MCCA-N7ISOASN
Descriptor:MccB protein, Microcin C7 analog, ZINC ION, ...
Authors:Regni, C.A., Roush, R.F., Miller, D., Nourse, A., Walsh, C.T., Schulman, B.A.
Deposit date:2009-04-30
Release date:2009-06-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:How the MccB bacterial ancestor of ubiquitin E1 initiates biosynthesis of the microcin C7 antibiotic.
Embo J., 28, 2009
3H9J
  • Download 3h9j
  • View 3h9j
Molmil generated image of 3h9j
CRYSTAL STRUCTURE OF E. COLI MCCB + AMPCPP + SEMET MCCA
Descriptor:MccB protein, Microcin C7 ANALOG, ZINC ION, ...
Authors:Regni, C.A., Roush, R.F., Miller, D., Nourse, A., Walsh, C.T., Schulman, B.A.
Deposit date:2009-04-30
Release date:2009-06-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:How the MccB bacterial ancestor of ubiquitin E1 initiates biosynthesis of the microcin C7 antibiotic.
Embo J., 28, 2009
3H9Q
  • Download 3h9q
  • View 3h9q
Molmil generated image of 3h9q
CRYSTAL STRUCTURE OF E. COLI MCCB + SEMET MCCA
Descriptor:MccB protein, Microcin C7 ANALOG, ZINC ION, ...
Authors:Regni, C.A., Roush, R.F., Miller, D., Nourse, A., Walsh, C.T., Schulman, B.A.
Deposit date:2009-04-30
Release date:2009-06-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:How the MccB bacterial ancestor of ubiquitin E1 initiates biosynthesis of the microcin C7 antibiotic.
Embo J., 28, 2009
3HSV
  • Download 3hsv
  • View 3hsv
Molmil generated image of 3hsv
STRUCTURES OF SPOP-SUBSTRATE COMPLEXES: INSIGHTS INTO MOLECULAR ARCHITECTURES OF BTB-CUL3 UBIQUITIN LIGASES: SPOPMATHX-MACROH2ASBCPEP2
Descriptor:Speckle-type POZ protein, Core histone macro-H2A.1, ZINC ION, ...
Authors:Zhuang, M., Schulman, B.A., Miller, D.
Deposit date:2009-06-10
Release date:2009-10-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Structures of SPOP-substrate complexes: insights into molecular architectures of BTB-Cul3 ubiquitin ligases.
Mol.Cell, 36, 2009
4LCD
  • Download 4lcd
  • View 4lcd
Molmil generated image of 4lcd
STRUCTURE OF AN RSP5XUBXSNA3 COMPLEX: MECHANISM OF UBIQUITIN LIGATION AND LYSINE PRIORITIZATION BY A HECT E3
Descriptor:E3 ubiquitin-protein ligase RSP5, Protein SNA3, Ubiquitin
Authors:Kamadurai, H.B., Miller, D., Schulman, B.A.
Deposit date:2013-06-21
Release date:2013-08-14
Last modified:2013-08-28
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Mechanism of ubiquitin ligation and lysine prioritization by a HECT E3.
Elife, 2, 2013
<12>