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2XHD
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BU of 2xhd by Molmil
Crystal structure of N-((2S)-5-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H- inden-2-yl)-2-propanesulfonamide in complex with the ligand binding domain of the human GluA2 receptor
Descriptor: GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2-YL]-2-PROPANESULFONAMIDE, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Andreotti, D, Ballantine, S, Bax, B.D, Harris, A.J, Harker, A.J, Lund, J, Melarange, R, Mingardi, A, Mookherjee, C, Mosley, J, Neve, M, Oliosi, B, Profeta, R, Smith, K.J, Smith, P.W, Spada, S, Thewlis, K.M, Yusaf, S.P.
Deposit date:2010-06-14
Release date:2010-07-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of N-[(2S)-5-(6-Fluoro-3-Pyridinyl)-2,3-Dihydro-1H-Inden-2-Yl]-2-Propanesulfonamide, a Novel Clinical Ampa Receptor Positive Modulator.
J.Med.Chem., 53, 2010
2XKJ
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BU of 2xkj by Molmil
CRYSTAL STRUCTURE OF CATALYTIC CORE OF A. BAUMANNII TOPO IV (PARE- PARC FUSION TRUNCATE)
Descriptor: GLYCEROL, SULFATE ION, TOPOISOMERASE IV
Authors:Wohlkonig, A, Chan, P.F, Fosberry, A.P, Homes, P, Huang, J, Kranz, M, Leydon, V.R, Miles, T.J, Pearson, N.D, Perera, R.L, Shillings, A.J, Gwynn, M.N, Bax, B.D.
Deposit date:2010-07-08
Release date:2010-09-01
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Basis of Quinolone Inhibition of Type Iia Topoisomerases and Target-Mediated Resistance
Nat.Struct.Mol.Biol., 17, 2010
2XXI
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BU of 2xxi by Molmil
Crystal structure of 1-((4-(3-(trifluoromethyl)-6,7-dihydropyrano(4,3- c(pyrazol-1(4H)-yl)phenyl)methyl)-2-pyrrolidinone in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.6A resolution.
Descriptor: 1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRAZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-10
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XX7
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BU of 2xx7 by Molmil
Crystal structure of 1-(4-(1-pyrrolidinylcarbonyl)phenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution.
Descriptor: 1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-09
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XX9
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BU of 2xx9 by Molmil
Crystal structure of 1-((2-fluoro-4-(3-(trifluoromethyl)-4,5,6,7- tetrahydro-1H-indazol-1-yl)phenyl)methyl)-2-pyrrolidinone in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution.
Descriptor: GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-09
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XXH
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BU of 2xxh by Molmil
Crystal structure of 1-(4-(2-oxo-2-(1-pyrrolidinyl)ethyl)phenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.5A resolution.
Descriptor: 1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-10
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XX8
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BU of 2xx8 by Molmil
Crystal structure of N,N-dimethyl-4-(3-(trifluoromethyl)-4,5,6,7- tetrahydro-1H-indazol-1-yl)benzamide in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution.
Descriptor: GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-09
Release date:2011-04-27
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XKK
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BU of 2xkk by Molmil
CRYSTAL STRUCTURE OF MOXIFLOXACIN, DNA, and A. BAUMANNII TOPO IV (PARE-PARC FUSION TRUNCATE)
Descriptor: 1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, DNA, MAGNESIUM ION, ...
Authors:Wohlkonig, A, Chan, P.F, Fosberry, A.P, Homes, P, Huang, J, Kranz, M, Leydon, V.R, Miles, T.J, Pearson, N.D, Perera, R.L, Shillings, A.J, Gwynn, M.N, Bax, B.D.
Deposit date:2010-07-08
Release date:2010-09-01
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Structural Basis of Quinolone Inhibition of Type Iia Topoisomerases and Target-Mediated Resistance
Nat.Struct.Mol.Biol., 17, 2010
6ZUJ
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BU of 6zuj by Molmil
Human serine racemase holoenzyme from 20% DMSO soak (XChem crystallographic fragment screen).
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Koulouris, C.R, Bax, B.D, Roe, S.M, Atack, J.R.
Deposit date:2020-07-23
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase.
Commun Biol, 5, 2022
6ZSP
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BU of 6zsp by Molmil
Human serine racemase bound to ATP and malonate.
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ...
Authors:Koulouris, C.R, Bax, B.D, Roe, S.M, Atack, J.R.
Deposit date:2020-07-16
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase.
Commun Biol, 5, 2022
7O86
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BU of 7o86 by Molmil
1.73A X-ray crystal structure of the conserved C-terminal (CCT) of human SPAK
Descriptor: CALCIUM ION, MAGNESIUM ION, SODIUM ION, ...
Authors:Elvers, K.T, Bax, B.D, Lipka-Lloyd, M, Mehellou, Y.
Deposit date:2021-04-14
Release date:2021-09-22
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Structures of the Human SPAK and OSR1 Conserved C-Terminal (CCT) Domains.
Chembiochem, 23, 2022
6QTK
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BU of 6qtk by Molmil
2.31A structure of gepotidacin with S.aureus DNA gyrase and doubly nicked DNA
Descriptor: (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit A, ...
Authors:Bax, B.D.
Deposit date:2019-02-25
Release date:2019-03-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Mechanistic and Structural Basis for the Actions of the Antibacterial Gepotidacin against Staphylococcus aureus Gyrase.
Acs Infect Dis., 5, 2019
6QTP
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BU of 6qtp by Molmil
2.37A structure of gepotidacin with S.aureus DNA gyrase and uncleaved DNA
Descriptor: (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione, DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*AP*GP*CP*TP*GP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, ...
Authors:Bax, B.D.
Deposit date:2019-02-25
Release date:2019-03-13
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Mechanistic and Structural Basis for the Actions of the Antibacterial Gepotidacin against Staphylococcus aureus Gyrase.
Acs Infect Dis., 5, 2019
5IWI
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BU of 5iwi by Molmil
1.98A structure of GSK945237 with S.aureus DNA gyrase and singly nicked DNA
Descriptor: (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*AP*CP*CP*GP*CP*AP*CP*A)-3'), ...
Authors:Bax, B.D, Miles, T.J.
Deposit date:2016-03-22
Release date:2016-05-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Novel tricyclics (e.g., GSK945237) as potent inhibitors of bacterial type IIA topoisomerases.
Bioorg.Med.Chem.Lett., 26, 2016
5IWM
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BU of 5iwm by Molmil
2.5A structure of GSK945237 with S.aureus DNA gyrase and DNA.
Descriptor: (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*TP*CP*AP*CP*CP*GP*CP*AP*CP*A)-3'), DNA (5'-D(*TP*GP*TP*GP*CP*GP*GP*TP*GP*AP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ...
Authors:Bax, B.D, Miles, T.J.
Deposit date:2016-03-22
Release date:2016-05-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Novel tricyclics (e.g., GSK945237) as potent inhibitors of bacterial type IIA topoisomerases.
Bioorg.Med.Chem.Lett., 26, 2016
6SLH
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BU of 6slh by Molmil
Conformational flexibility within the small domain of human serine racemase.
Descriptor: MAGNESIUM ION, SODIUM ION, Serine racemase, ...
Authors:Koulouris, C.R, Bax, B, Atack, J, Roe, S.M.
Deposit date:2019-08-19
Release date:2020-02-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Conformational flexibility within the small domain of human serine racemase.
Acta Crystallogr.,Sect.F, 76, 2020
7NBG
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BU of 7nbg by Molmil
Crystal structure of human serine racemase in complex with DSiP fragment Z52314092, XChem fragment screen.
Descriptor: 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, CALCIUM ION, ...
Authors:Koulouris, C.R, Roe, S.M.
Deposit date:2021-01-26
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase.
Commun Biol, 5, 2022
7NBH
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BU of 7nbh by Molmil
Crystal structure of human serine racemase in complex with DSiP fragment Z26781964, XChem fragment screen.
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ...
Authors:Koulouris, C.R, Roe, S.M.
Deposit date:2021-01-26
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase.
Commun Biol, 5, 2022
7NBC
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BU of 7nbc by Molmil
Crystal structure of human serine racemase in complex with DSiP fragment Z2856434779, XChem fragment screen.
Descriptor: 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, CALCIUM ION, ...
Authors:Koulouris, C.R, Roe, S.M.
Deposit date:2021-01-26
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase.
Commun Biol, 5, 2022
7NBD
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BU of 7nbd by Molmil
Crystal structure of human serine racemase in complex with DSiP fragment Z235449082, XChem fragment screen.
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ...
Authors:Koulouris, C.R, Roe, S.M.
Deposit date:2021-01-26
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.865 Å)
Cite:Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase.
Commun Biol, 5, 2022
7NBF
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BU of 7nbf by Molmil
Crystal structure of human serine racemase in complex with DSiP fragment Z126932614, XChem fragment screen.
Descriptor: 1,2-ETHANEDIOL, 2-[(methylsulfonyl)methyl]-1H-benzimidazole, CALCIUM ION, ...
Authors:Koulouris, C.R, Roe, S.M.
Deposit date:2021-01-26
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase.
Commun Biol, 5, 2022
4BUL
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BU of 4bul by Molmil
Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases
Descriptor: (S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one, 5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*AP*CP *CP*GP*CP*AP*C)-3', 5'-D(*TP*GP*TP*GP*CP*GP*GP*TP*GP*TP*AP*CP*CP*TP *AP*CP*GP*GP*CP*T)-3', ...
Authors:Miles, T.J, Hennessy, A.J, Bax, B, Brooks, G, Brown, B.S, Brown, P, Cailleau, N, Chen, D, Dabbs, S, Davies, D.T, Esken, J.M, Giordano, I, Hoover, J.L, Huang, J, Jones, G.E, Sukmar, S.K.K, Spitzfaden, C, Markwell, R.E, Minthorn, E.A, Rittenhouse, S, Gwynn, M.N, Pearson, N.D.
Deposit date:2013-06-20
Release date:2013-08-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Novel Hydroxyl Tricyclics (E.G., Gsk966587) as Potent Inhibitors of Bacterial Type Iia Topoisomerases.
Bioorg.Med.Chem.Lett., 23, 2013
4BPM
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BU of 4bpm by Molmil
Crystal structure of a human integral membrane enzyme
Descriptor: 2-[[2,6-bis(chloranyl)-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]amino]-1-methyl-6-(2-methyl-2-oxidanyl-propoxy)-N-[2,2,2-tris(fluoranyl)ethyl]benzimidazole-5-carboxamide, GLUTATHIONE, PROSTAGLANDIN E SYNTHASE, ...
Authors:Li, D, Wang, M, Olieric, V, Caffrey, M.
Deposit date:2013-05-27
Release date:2014-04-16
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Crystallizing Membrane Proteins in the Lipidic Mesophase. Experience with Human Prostaglandin E2 Synthase 1 and an Evolving Strategy.
Cryst.Growth Des., 14, 2014
4N22
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BU of 4n22 by Molmil
Crystal structure of Protein Arginine Deiminase 2 (50 uM Ca2+)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ...
Authors:Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R.
Deposit date:2013-10-04
Release date:2015-02-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.889 Å)
Cite:Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Acs Chem.Biol., 10, 2015
4N2I
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BU of 4n2i by Molmil
Crystal structure of Protein Arginine Deiminase 2 (D177A, 10 mM Ca2+)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ...
Authors:Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R.
Deposit date:2013-10-04
Release date:2015-02-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design.
Acs Chem.Biol., 10, 2015

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