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2XCT
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BU of 2xct by Molmil
The twinned 3.35A structure of S. aureus Gyrase complex with Ciprofloxacin and DNA
Descriptor: 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID, 5'-D(AP*GP*CP*CP*GP*TP*AP*G)-3', 5'-D(GP*TP*AP*CP*AP*CP*CP*GP*CP*AP*CP*A)-3', ...
Authors:Bax, B.D, Chan, P, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A, Wohlkonig, A, Pearson, N.D, Gwynn, M.N.
Deposit date:2010-04-25
Release date:2010-08-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
2XCR
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BU of 2xcr by Molmil
The 3.5A crystal structure of the catalytic core (B'A' region) of Staphylococcus aureus DNA Gyrase complexed with GSK299423 and DNA
Descriptor: 5'-D(*5UA*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP *GP*CP*TP)-3', 5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP *GP*CP*TP)-3', 6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLMETHYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRILE, ...
Authors:Bax, B.D, Chan, P.F, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E.W, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A.F, Wohlkonig, A, Pearson, N.D, Gwynn, M.N.
Deposit date:2010-04-25
Release date:2010-08-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
2XCO
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BU of 2xco by Molmil
The 3.1A crystal structure of the catalytic core (B'A' region) of Staphylococcus aureus DNA Gyrase
Descriptor: CALCIUM ION, DNA GYRASE SUBUNIT B, DNA GYRASE SUBUNIT A
Authors:Bax, B.D, Chan, P.F, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E.W, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A.F, Wohlkonig, A, Pearson, N.D, Gwynn, M.N.
Deposit date:2010-04-24
Release date:2010-08-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
2XCS
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BU of 2xcs by Molmil
The 2.1A crystal structure of S. aureus Gyrase complex with GSK299423 and DNA
Descriptor: 5'-5UA*D(GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP *CP*TP*AP*CP*GP*GP*CP*T)-3', 6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLMETHYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRILE, DNA GYRASE SUBUNIT B, ...
Authors:Bax, B.D, Chan, P.F, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E.W, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A.F, Wohlkonig, A, Pearson, N.D, Gwynn, M.N.
Deposit date:2010-04-25
Release date:2010-08-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
2XCQ
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BU of 2xcq by Molmil
The 2.98A crystal structure of the catalytic core (B'A' region) of Staphylococcus aureus DNA Gyrase
Descriptor: DNA GYRASE SUBUNIT B, DNA GYRASE SUBUNIT A
Authors:Bax, B.D, Chan, P.F, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E.W, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A.F, Wohlkonig, A, Pearson, N.D, Gwynn, M.N.
Deposit date:2010-04-24
Release date:2010-08-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
5AR5
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BU of 5ar5 by Molmil
RIP2 Kinase Catalytic Domain (1 - 310) complex with Benzimidazole
Descriptor: 2-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-5-YL)-N,1-BIS(2-METHOXYETHYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE, CALCIUM ION, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2
Authors:Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L.
Deposit date:2015-09-24
Release date:2015-10-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
5AR3
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BU of 5ar3 by Molmil
RIP2 Kinase Catalytic Domain (1 - 310) complex with AMP-PCP
Descriptor: MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2
Authors:Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L.
Deposit date:2015-09-23
Release date:2015-10-21
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (3.23 Å)
Cite:Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
5AR2
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BU of 5ar2 by Molmil
RIP2 Kinase Catalytic Domain (1 - 310)
Descriptor: CALCIUM ION, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2
Authors:Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L.
Deposit date:2015-09-23
Release date:2015-10-21
Last modified:2015-12-09
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
5AR7
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BU of 5ar7 by Molmil
RIP2 Kinase Catalytic Domain (1 - 310) complex with Biaryl Urea
Descriptor: 1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-PYRIDIN-4-YLOXYPHENYL)UREA, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2
Authors:Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L.
Deposit date:2015-09-24
Release date:2015-10-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
5AR8
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BU of 5ar8 by Molmil
RIP2 Kinase Catalytic Domain (1 - 310) complex with Biphenylsulfonamide
Descriptor: 2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2
Authors:Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L.
Deposit date:2015-09-24
Release date:2015-10-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
5AR4
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BU of 5ar4 by Molmil
RIP2 Kinase Catalytic Domain (1 - 310) complex with SB-203580
Descriptor: 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2
Authors:Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L.
Deposit date:2015-09-24
Release date:2015-10-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Bioorg.Med.Chem., 23, 2015
4UFS
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BU of 4ufs by Molmil
Low resolution structure R-spondin-2 (Fu1Fu2) in complex with the ectodomains of LGR5 and ZNRF3
Descriptor: E3 UBIQUITIN-PROTEIN LIGASE ZNRF3, LEUCINE-RICH REPEAT-CONTAINING G-PROTEIN COUPLED RECEPTOR 5, R-SPONDIN-2
Authors:Zebisch, M, Jones, E.Y.
Deposit date:2015-03-18
Release date:2015-07-08
Last modified:2015-08-12
Method:X-RAY DIFFRACTION (4.8 Å)
Cite:Crystal Structure of R-Spondin 2 in Complex with the Ectodomains of its Receptors Lgr5 and Znrf3.
J.Struct.Biol., 191, 2015
5LMA
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BU of 5lma by Molmil
HUMAN SPLEEN TYROSINE KINASE KINASE DOMAIN IN COMPLEX WITH AZANAPHTHYRIDINE INHIBITOR
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, Tyrosine-protein kinase SYK, ...
Authors:Somers, D.O, Neu, M.
Deposit date:2016-07-29
Release date:2016-09-14
Last modified:2016-09-21
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Optimisation of a novel series of potent and orally bioavailable azanaphthyridine SYK inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5LMB
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BU of 5lmb by Molmil
HUMAN SPLEEN TYROSINE KINASE KINASE DOMAIN IN COMPLEX WITH AZANAPHTHYRIDINE INHIBITOR
Descriptor: 7-[6-(dimethylamino)pyridin-3-yl]-~{N}-[[(3~{S})-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine, GLYCEROL, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M.
Deposit date:2016-07-29
Release date:2016-09-14
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Optimisation of a novel series of potent and orally bioavailable azanaphthyridine SYK inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
6T6R
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BU of 6t6r by Molmil
Human endoplasmic reticulum aminopeptidase 1 (ERAP1) in complex with (4aR,5S,6R,8S,8aR)-5-(2-(Furan-3-yl)ethyl)-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
Descriptor: (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid, 1,2-ETHANEDIOL, D-MALATE, ...
Authors:Rowland, P.
Deposit date:2019-10-18
Release date:2020-03-18
Last modified:2020-04-08
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Targeting the Regulatory Site of ER Aminopeptidase 1 Leads to the Discovery of a Natural Product Modulator of Antigen Presentation.
J.Med.Chem., 63, 2020
6HM7
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BU of 6hm7 by Molmil
CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE (SYK) IN COMPLEX WITH A 2-(PHENOXYMETHYL)PYRIDINE INHIBITOR
Descriptor: 7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine, BROMIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Somers, D.O.
Deposit date:2018-09-12
Release date:2018-10-10
Last modified:2018-10-17
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Discovery of potent and selective Spleen Tyrosine Kinase inhibitors for the topical treatment of inflammatory skin disease.
Bioorg. Med. Chem. Lett., 28, 2018
6HM6
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BU of 6hm6 by Molmil
CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE (SYK) IN COMPLEX WITH A 2-(PYRIDINYLOXYMETHYL)PYRIDINE INHIBITOR
Descriptor: 2-(4-methylphenyl)-3-(pyridin-2-ylmethoxy)pyridine, GLYCEROL, SPLEEN TYROSINE KINASE
Authors:Somers, D.O.
Deposit date:2018-09-12
Release date:2018-10-10
Last modified:2018-10-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of potent and selective Spleen Tyrosine Kinase inhibitors for the topical treatment of inflammatory skin disease.
Bioorg. Med. Chem. Lett., 28, 2018
2LLA
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BU of 2lla by Molmil
NMR solution structure ensemble of domain 11 of the echidna M6P/IGF2R receptor
Descriptor: Mannose-6-phosphate/insulin-like growth factor II receptor
Authors:Strickland, M, Crump, M.P, Williams, C, Rezgui, D, Ellis, R.Z, Hoppe, H, Frago, S, Prince, S.N, Zaccheo, O.J, Forbes, B.E, Jones, E, Hassan, A.Z, Wattana-Amorn, P.
Deposit date:2011-11-05
Release date:2012-11-07
Last modified:2012-12-12
Method:SOLUTION NMR
Cite:An exon splice enhancer primes IGF2:IGF2R binding site structure and function evolution.
Science, 338, 2012
3SRV
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BU of 3srv by Molmil
Crystal structure of spleen tyrosine kinase (SYK) in complex with a diaminopyrimidine carboxamide inhibitor
Descriptor: 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide, GLYCEROL, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M.
Deposit date:2011-07-07
Release date:2011-09-21
Last modified:2011-10-12
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg.Med.Chem.Lett., 21, 2011
4YJP
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BU of 4yjp by Molmil
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000223
Descriptor: 2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol, DIMETHYL SULFOXIDE, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJU
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BU of 4yju by Molmil
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000249
Descriptor: N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M, Stuckey, J.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJT
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BU of 4yjt by Molmil
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000233
Descriptor: GLYCEROL, N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M, Stuckey, J.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJQ
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BU of 4yjq by Molmil
SYK kinase domain in complex with inhibitor GTC000224
Descriptor: 3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M, Stuckey, J.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJR
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BU of 4yjr by Molmil
SYK kinase domain in complex with inhibitor GTC000225
Descriptor: 3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol, Tyrosine-protein kinase SYK
Authors:Somers, D.O, Neu, M, Stuckey, J.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
4YJS
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BU of 4yjs by Molmil
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000226
Descriptor: 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK
Authors:Somers, D.O.
Deposit date:2015-03-03
Release date:2015-09-30
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011

 

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