4R29
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![BU of 4r29 by Molmil](/molmil-images/mine/4r29) | Crystal structure of bacterial cysteine methyltransferase effector NleE | Descriptor: | CITRIC ACID, GLYCEROL, S-ADENOSYLMETHIONINE, ... | Authors: | Yao, Q, Chen, J, Hu, L, Zhang, L, Shao, F. | Deposit date: | 2014-08-11 | Release date: | 2014-12-03 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Structure and Specificity of the Bacterial Cysteine Methyltransferase Effector NleE Suggests a Novel Substrate in Human DNA Repair Pathway. Plos Pathog., 10, 2014
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4RB4
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![BU of 4rb4 by Molmil](/molmil-images/mine/4rb4) | Crystal structure of dodecameric iron-containing heptosyltransferase TibC in complex with ADP-D-beta-D-heptose at 3.9 angstrom resolution | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, Glycosyltransferase tibC, ... | Authors: | Yao, Q, Lu, Q, Shao, F. | Deposit date: | 2014-09-12 | Release date: | 2014-11-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.88 Å) | Cite: | A structural mechanism for bacterial autotransporter glycosylation by a dodecameric heptosyltransferase family Elife, 3, 2014
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6IF8
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![BU of 6if8 by Molmil](/molmil-images/mine/6if8) | Aeromonas hydrophila MtaN-2 complexed with adenine | Descriptor: | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase, ADENINE | Authors: | Chen, J, Liu, W, Wang, L, Shang, F, Lan, J, Chen, Y, Xu, Y. | Deposit date: | 2018-09-18 | Release date: | 2018-10-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Aeromonas hydrophila MtaN-2 complexed with adenine To Be Published
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3EIT
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![BU of 3eit by Molmil](/molmil-images/mine/3eit) | |
6GT3
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![BU of 6gt3 by Molmil](/molmil-images/mine/6gt3) | Crystal Structure of the A2A-StaR2-bRIL562 in complex with AZD4635 at 2.0A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | Authors: | Borodovsky, A, Wang, Y, Deng, N, Ye, M, Stephen, T.L, Goodwin, K, Goodwin, R, Strittmatter, N, Shaw, J, Sachsenmeier, K, Clarke, J.D, Hay, C, Reimer, C, Andrews, S.P, Brown, G.A, Congreve, M, Cheng, R.K.Y, Dore, A.S, Mason, J.S, Marshall, F.H, Weir, M.P, Lyne, P, Woessner, R. | Deposit date: | 2018-06-15 | Release date: | 2019-06-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Small molecule AZD4635 inhibitor of A2AR signaling rescues immune cell function including CD103+ dendritic cells enhancing anti-tumor immunity J Immunother Cancer, 2020
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5LWE
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![BU of 5lwe by Molmil](/molmil-images/mine/5lwe) | Crystal structure of the human CC chemokine receptor type 9 (CCR9) in complex with vercirnon | Descriptor: | C-C chemokine receptor type 9, CHOLESTEROL, MALONATE ION, ... | Authors: | Oswald, C, Rappas, M, Kean, J, Dore, A.S, Errey, J.C, Bennett, K, Deflorian, F, Christopher, J.A, Jazayeri, A, Mason, J.S, Congreve, M, Cooke, R.M, Marshall, F.H. | Deposit date: | 2016-09-16 | Release date: | 2016-12-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Intracellular allosteric antagonism of the CCR9 receptor. Nature, 540, 2016
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7WR1
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![BU of 7wr1 by Molmil](/molmil-images/mine/7wr1) | P32 of caspase-4 C258A mutant in complex with OspC3 C-terminal ankyrin-repeat domain | Descriptor: | Caspase-4, OspC3 | Authors: | Hou, Y.J, Zeng, H, Shao, F, Ding, J. | Deposit date: | 2022-01-26 | Release date: | 2023-01-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Structural mechanisms of calmodulin activation of Shigella effector OspC3 to ADP-riboxanate caspase-4/11 and block pyroptosis. Nat.Struct.Mol.Biol., 30, 2023
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7WR3
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![BU of 7wr3 by Molmil](/molmil-images/mine/7wr3) | Crystal structure of MBP-fused OspC3 in complex with calmodulin | Descriptor: | Calmodulin-1, MBP-fused OspC3, NICOTINAMIDE, ... | Authors: | Hou, Y.J, Zeng, H, Shao, F, Ding, J. | Deposit date: | 2022-01-26 | Release date: | 2023-01-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structural mechanisms of calmodulin activation of Shigella effector OspC3 to ADP-riboxanate caspase-4/11 and block pyroptosis. Nat.Struct.Mol.Biol., 30, 2023
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7WR5
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![BU of 7wr5 by Molmil](/molmil-images/mine/7wr5) | Crystal structure of OspC3-calmodulin-caspase-4 complex binding with 2'-aF-NAD+ | Descriptor: | Calmodulin-1, Caspase-4, OspC3, ... | Authors: | Hou, Y.J, Zeng, H, Shao, F, Ding, J. | Deposit date: | 2022-01-26 | Release date: | 2023-01-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural mechanisms of calmodulin activation of Shigella effector OspC3 to ADP-riboxanate caspase-4/11 and block pyroptosis. Nat.Struct.Mol.Biol., 30, 2023
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7WR4
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![BU of 7wr4 by Molmil](/molmil-images/mine/7wr4) | Crystal structure of OspC3-calmodulin-caspase-4 complex | Descriptor: | Calmodulin-1, Caspase-4, OspC3 | Authors: | Hou, Y.J, Zeng, H, Shao, F, Ding, J. | Deposit date: | 2022-01-26 | Release date: | 2023-01-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structural mechanisms of calmodulin activation of Shigella effector OspC3 to ADP-riboxanate caspase-4/11 and block pyroptosis. Nat.Struct.Mol.Biol., 30, 2023
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7WR0
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![BU of 7wr0 by Molmil](/molmil-images/mine/7wr0) | P32 of caspase-4 C258A mutant | Descriptor: | Caspase-4 | Authors: | Hou, Y.J, Zeng, H, Shao, F, Ding, J. | Deposit date: | 2022-01-26 | Release date: | 2023-01-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural mechanisms of calmodulin activation of Shigella effector OspC3 to ADP-riboxanate caspase-4/11 and block pyroptosis. Nat.Struct.Mol.Biol., 30, 2023
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7WR2
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![BU of 7wr2 by Molmil](/molmil-images/mine/7wr2) | |
7WR6
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![BU of 7wr6 by Molmil](/molmil-images/mine/7wr6) | Crystal structure of ADP-riboxanated caspase-4 in complex with Af1521 | Descriptor: | ADP-ribose glycohydrolase AF_1521, Caspase-4, [[(3~{a}~{S},5~{R},6~{R},6~{a}~{R})-2-azanylidene-3-[(4~{R})-4-azanyl-5-oxidanylidene-pentyl]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Hou, Y.J, Zeng, H, Shao, F, Ding, J. | Deposit date: | 2022-01-26 | Release date: | 2023-01-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structural mechanisms of calmodulin activation of Shigella effector OspC3 to ADP-riboxanate caspase-4/11 and block pyroptosis. Nat.Struct.Mol.Biol., 30, 2023
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5IU8
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![BU of 5iu8 by Molmil](/molmil-images/mine/5iu8) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12f at 2.0A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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5IUA
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![BU of 5iua by Molmil](/molmil-images/mine/5iua) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12b at 2.2A resolution | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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5IUB
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![BU of 5iub by Molmil](/molmil-images/mine/5iub) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12x at 2.1A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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5IU7
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![BU of 5iu7 by Molmil](/molmil-images/mine/5iu7) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12c at 1.9A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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5IU4
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![BU of 5iu4 by Molmil](/molmil-images/mine/5iu4) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with ZM241385 at 1.7A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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6FFH
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![BU of 6ffh by Molmil](/molmil-images/mine/6ffh) | Crystal Structure of mGluR5 in complex with Fenobam at 2.65 A | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Christopher, J.A, Orgovan, Z, Congreve, M, Dore, A.S, Errey, J.C, Marshall, F.H, Mason, J.S, Okrasa, K, Rucktooa, P, Serrano-Vega, M.J, Ferenczy, G.G, Keseru, G.M. | Deposit date: | 2018-01-08 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures. J.Med.Chem., 62, 2019
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6FFI
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![BU of 6ffi by Molmil](/molmil-images/mine/6ffi) | Crystal Structure of mGluR5 in complex with MMPEP at 2.2 A | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5, ... | Authors: | Christopher, J.A, Orgovan, Z, Congreve, M, Dore, A.S, Errey, J.C, Marshall, F.H, Mason, J.S, Okrasa, K, Rucktooa, P, Serrano-Vega, M.J, Ferenczy, G.G, Keseru, G.M. | Deposit date: | 2018-01-08 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures. J.Med.Chem., 62, 2019
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1E0X
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![BU of 1e0x by Molmil](/molmil-images/mine/1e0x) | XYLANASE 10A FROM SREPTOMYCES LIVIDANS. XYLOBIOSYL-ENZYME INTERMEDIATE AT 1.65 A | Descriptor: | ENDO-1,4-BETA-XYLANASE A, GLYCEROL, beta-D-xylopyranose-(1-4)-2-deoxy-2-fluoro-alpha-D-xylopyranose | Authors: | Ducros, V, Charnock, S.J, Derewenda, U, Derewenda, Z.S, Dauter, Z, Dupont, C, Shareck, F, Morosoli, R, Kluepfel, D, Davies, G.J. | Deposit date: | 2000-04-10 | Release date: | 2001-04-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Substrate Specificity in Glycoside Hydrolase Family 10. Structural and Kinetic Analysis of the Streptomyces Lividans Xylanase 10A J.Biol.Chem., 275, 2000
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5IOF
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![BU of 5iof by Molmil](/molmil-images/mine/5iof) | |
5DA4
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![BU of 5da4 by Molmil](/molmil-images/mine/5da4) | |
5Y9Q
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![BU of 5y9q by Molmil](/molmil-images/mine/5y9q) | |
5EE7
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![BU of 5ee7 by Molmil](/molmil-images/mine/5ee7) | Crystal structure of the human glucagon receptor (GCGR) in complex with the antagonist MK-0893 | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid, Glucagon receptor,Endolysin,Glucagon receptor, ... | Authors: | Jazayeri, A, Dore, A.S, Lamb, D, Krishnamurthy, H, Southall, S.M, Baig, A.H, Bortolato, A, Koglin, M, Robertson, N.J, Errey, J.C, Andrews, S.P, Brown, A.J.H, Cooke, R.M, Weir, M, Marshall, F.H. | Deposit date: | 2015-10-22 | Release date: | 2016-04-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Extra-helical binding site of a glucagon receptor antagonist. Nature, 533, 2016
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