1OKV
 
 | | Cyclin A binding groove inhibitor H-Arg-Arg-Leu-Ile-Phe-NH2 | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, H-ARG-ARG-LEU-ILE-PHE-NH2 | | Authors: | Kontopidis, G, Andrews, M, McInnes, C, Cowan, A, Powers, H, Innes, L, Plater, A, Griffiths, G, Paterson, D, Zheleva, D, Lane, D, Green, S, Walkinshaw, M, Fischer, P. | | Deposit date: | 2003-07-30 | | Release date: | 2003-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Insights Into Cyclin Groove Recognition. Complex Crystal Structures and Inhibitor Design Through Ligand Exchange
Structure, 11, 2003
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1E30
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3ZV3
 | | CRYSTAL STRUCTURE OF CIS-BIPHENYL-2,3-DIHYDRODIOL-2,3-DEHYDROGENASE (BPHB)FROM PANDORAEA PNOMENUSA STRAIN B-356 IN INTERMEDIATE STATE OF SUBSTRATE BINDING LOOP | | Descriptor: | CIS-2,3-DIHYDROBIPHENYL-2,3-DIOL DEHYDROGENASE | | Authors: | Dhindwal, S, Patil, D.N, Kumar, P. | | Deposit date: | 2011-07-23 | | Release date: | 2011-08-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Biochemical Studies and Ligand-Bound Structures of Biphenyl Dehydrogenase from Pandoraea Pnomenusa Strain B-356 Reveal a Basis for Broad Specificity of the Enzyme.
J.Biol.Chem., 286, 2011
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5H9P
 | | Crystal Structure of Human Galectin-3 CRD in Complex with TD139 | | Descriptor: | 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, Galectin-3 | | Authors: | Hsieh, T.J, Lin, H.Y, Lin, C.H. | | Deposit date: | 2015-12-29 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Dual thio-digalactoside-binding modes of human galectins as the structural basis for the design of potent and selective inhibitors
Sci Rep, 6, 2016
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4KE7
 | | Crystal structure of Monoglyceride lipase from Bacillus sp. H257 in complex with an 1-myristoyl glycerol analogue | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Thermostable monoacylglycerol lipase, dodecyl hydrogen (S)-(3-azidopropyl)phosphonate | | Authors: | Rengachari, S, Aschauer, P, Gruber, K, Dreveny, I, Oberer, M. | | Deposit date: | 2013-04-25 | | Release date: | 2013-09-18 | | Last modified: | 2013-11-20 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase.
J.Biol.Chem., 288, 2013
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3CVR
 | | Crystal structure of the full length IpaH3 | | Descriptor: | Invasion plasmid antigen | | Authors: | Zhu, Y, Shao, F. | | Deposit date: | 2008-04-19 | | Release date: | 2008-11-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of a Shigella effector reveals a new class of ubiquitin ligases
Nat.Struct.Mol.Biol., 15, 2008
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4KEA
 | | Crystal structure of D196N mutant of Monoglyceride lipase from Bacillus sp. H257 in space group P212121 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Thermostable monoacylglycerol lipase | | Authors: | Rengachari, S, Aschauer, P, Gruber, K, Dreveny, I, Oberer, M. | | Deposit date: | 2013-04-25 | | Release date: | 2013-09-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase.
J.Biol.Chem., 288, 2013
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3ZRF
 | | pVHL54-213-EloB-EloC complex_apo | | Descriptor: | TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 2, VON HIPPEL-LINDAU DISEASE TUMOR SUPPRESSOR, | | Authors: | Van Molle, I, Buckley, D.L, Crews, C.M, Ciulli, A. | | Deposit date: | 2011-06-16 | | Release date: | 2012-03-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Targeting the Von Hippel-Lindau E3 Ubiquitin Ligase Using Small Molecules to Disrupt the Vhl/Hif-1Alpha Interaction
J.Am.Chem.Soc., 134, 2012
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1FF2
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4PFT
 | | Crystal structure of mannobiose bound oligopeptide ABC transporter, periplasmic oligopeptide-binding protein (TM1223) from THERMOTOGA MARITIMA at 1.75 A resolution | | Descriptor: | ABC transporter substrate-binding protein, MAGNESIUM ION, NITRATE ION, ... | | Authors: | Lu, X, Ghimire-Rijal, S, Cuneo, M.J. | | Deposit date: | 2014-04-30 | | Release date: | 2014-09-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.747 Å) | | Cite: | Duplication of Genes in an ATP-binding Cassette Transport System Increases Dynamic Range While Maintaining Ligand Specificity.
J.Biol.Chem., 289, 2014
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5D0K
 | | Structure of UbE2D2:RNF165:Ub complex | | Descriptor: | Polyubiquitin-B, RING finger protein 165, Ubiquitin-conjugating enzyme E2 D2, ... | | Authors: | Wright, J.D, Day, C.L, Mace, P.D. | | Deposit date: | 2015-08-03 | | Release date: | 2015-12-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Secondary ubiquitin-RING docking enhances Arkadia and Ark2C E3 ligase activity.
Nat.Struct.Mol.Biol., 23, 2016
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4OXR
 | | Structure of Staphylococcus pseudintermedius metal-binding protein SitA in complex with Manganese | | Descriptor: | MANGANESE (II) ION, Manganese ABC transporter, periplasmic-binding protein SitA | | Authors: | Abate, F, Malito, E, Bottomley, M. | | Deposit date: | 2014-02-06 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Apo, Zn2+-bound and Mn2+-bound structures reveal ligand-binding properties of SitA from the pathogen Staphylococcus pseudintermedius.
Biosci.Rep., 34, 2014
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1UJ0
 | | Crystal Structure of STAM2 SH3 domain in complex with a UBPY-derived peptide | | Descriptor: | PHOSPHATE ION, deubiquitinating enzyme UBPY, signal transducing adaptor molecule (SH3 domain and ITAM motif) 2 | | Authors: | Kaneko, T, Kumasaka, T, Ganbe, T, Sato, T, Miyazawa, K, Kitamura, N, Tanaka, N. | | Deposit date: | 2003-07-24 | | Release date: | 2003-12-23 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural insight into modest binding of a non-PXXP ligand to the signal transducing adaptor molecule-2 Src homology 3 domain.
J.Biol.Chem., 278, 2003
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6TOD
 | | Crystal structure of the Orexin-1 receptor in complex with EMPA | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-11 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TQ9
 | | Crystal structure of the Orexin-1 receptor in complex with SB-408124 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-16 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.655 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TPN
 | | Crystal structure of the Orexin-2 receptor in complex with HTL6641 at 2.61 A resolution | | Descriptor: | 2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, NITRATE ION, OLEIC ACID, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-13 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.608 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TOT
 | | Crystal structure of the Orexin-1 receptor in complex with lemborexant | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-11 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TP3
 | | Crystal structure of the Orexin-1 receptor in complex with daridorexant | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, Orexin receptor type 1, SULFATE ION, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-12 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TO7
 | | Crystal structure of the Orexin-1 receptor in complex with suvorexant at 2.29 A resolution | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-11 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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4LBV
 | | Identifying ligand binding hot spots in proteins using brominated fragments | | Descriptor: | AMMONIUM ION, CHLORIDE ION, Elongation factor Tu-A, ... | | Authors: | Groftehauge, M.K, Therkelsen, M, Taaning, R, Skrydstrup, T, Morth, J.P, Nissen, P. | | Deposit date: | 2013-06-21 | | Release date: | 2013-09-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Identifying ligand-binding hot spots in proteins using brominated fragments.
Acta Crystallogr.,Sect.F, 69, 2013
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6TPJ
 | | Crystal structure of the Orexin-2 receptor in complex with suvorexant at 2.76 A resolution | | Descriptor: | AMMONIUM ION, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-13 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6TQ7
 | | Crystal structure of the Orexin-1 receptor in complex with SB-334867 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-16 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6636 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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1IUY
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7VNI
 | | AHR-ARNT PAS-B heterodimer | | Descriptor: | Ahr homolog spineless, Aryl hydrocarbon receptor nuclear translocator, SULFATE ION | | Authors: | Dai, S.Y. | | Deposit date: | 2021-10-11 | | Release date: | 2022-04-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Structural insight into the ligand binding mechanism of aryl hydrocarbon receptor.
Nat Commun, 13, 2022
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4OXQ
 | | Structure of Staphylococcus pseudintermedius metal-binding protein SitA in complex with Zinc | | Descriptor: | Manganese ABC transporter, periplasmic-binding protein SitA, ZINC ION | | Authors: | Abate, F, Malito, E, Bottomley, M. | | Deposit date: | 2014-02-06 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Apo, Zn2+-bound and Mn2+-bound structures reveal ligand-binding properties of SitA from the pathogen Staphylococcus pseudintermedius.
Biosci.Rep., 34, 2014
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