5YVA
 
 | | Structure of CaMKK2 in complex with CKI-010 | | Descriptor: | 3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Niwa, H, Handa, N, Yokoyama, S. | | Deposit date: | 2017-11-24 | | Release date: | 2018-12-05 | | Last modified: | 2020-06-10 | | Method: | X-RAY DIFFRACTION (2.574 Å) | | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method.
J.Mol.Graph.Model., 99, 2020
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5ODY
 | | Galectin-3C in complex with dithiogalactoside derivative | | Descriptor: | 5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2017-07-07 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.149 Å) | | Cite: | Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
J. Med. Chem., 61, 2018
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3M62
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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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3WFD
 | | Reduced and acetaldoxime-bound cytochrome c-dependent nitric oxide reductase (cNOR) from Pseudomonas aeruginosa in complex with antibody fragment | | Descriptor: | (1E)-N-hydroxyethanimine, CALCIUM ION, FE (III) ION, ... | | Authors: | Sato, N, Ishii, S, Hino, T, Sugimoto, H, Fukumori, Y, Shiro, Y, Tosha, T. | | Deposit date: | 2013-07-18 | | Release date: | 2014-05-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of reduced and ligand-bound nitric oxide reductase provide insights into functional differences in respiratory enzymes.
Proteins, 82, 2014
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5YV8
 | | Structure of CaMKK2 in complex with CKI-002 | | Descriptor: | 1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Niwa, H, Handa, N, Yokoyama, S. | | Deposit date: | 2017-11-24 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.927 Å) | | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method.
J.Mol.Graph.Model., 99, 2020
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5YVC
 | | Structure of CaMKK2 in complex with CKI-012 | | Descriptor: | 3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Niwa, H, Handa, N, Yokoyama, S. | | Deposit date: | 2017-11-24 | | Release date: | 2018-12-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method.
J.Mol.Graph.Model., 99, 2020
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1RFG
 | | Crystal Structure of Human Purine Nucleoside Phosphorylase Complexed with Guanosine | | Descriptor: | GUANOSINE, Purine nucleoside phosphorylase, SULFATE ION | | Authors: | Canduri, F, Silva, R.G, Dos Santos, D.M, Palma, M.S, Basso, L.A, Santos, D.S, de Azevedo, W.F. | | Deposit date: | 2003-11-09 | | Release date: | 2004-12-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of human PNP complexed with ligands.
Acta Crystallogr.,Sect.D, 61, 2005
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6UJS
 | | P-glycoprotein mutant-F728A and C952A-with BDE100 | | Descriptor: | 2,4-dibromophenyl 2,4,6-tribromophenyl ether, ATP-dependent translocase ABCB1 | | Authors: | Aller, S.G, Le, C.A. | | Deposit date: | 2019-10-03 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (4.17 Å) | | Cite: | Structural definition of polyspecific compensatory ligand recognition by P-glycoprotein.
Iucrj, 7, 2020
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6UJN
 | | P-glycoprotein mutant-C952A-with BDE100 | | Descriptor: | 2,4-dibromophenyl 2,4,6-tribromophenyl ether, ATP-dependent translocase ABCB1 | | Authors: | Aller, S.G, Le, C.A. | | Deposit date: | 2019-10-03 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.98 Å) | | Cite: | Structural definition of polyspecific compensatory ligand recognition by P-glycoprotein.
Iucrj, 7, 2020
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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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1O8P
 | | Unbound structure of CsCBM6-3 from Clostridium stercorarium | | Descriptor: | CALCIUM ION, PUTATUVE ENDO-XYLANASE | | Authors: | Boraston, A.B, Notenboom, V, Warren, R.A.J, Kilbrun, D.G, Rose, D.R, Davies, G.J. | | Deposit date: | 2002-11-28 | | Release date: | 2003-03-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and ligand binding of carbohydrate-binding module CsCBM6-3 reveals similarities with fucose-specific lectins and "galactose-binding" domains.
J. Mol. Biol., 327, 2003
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2XG3
 | | Human galectin-3 in complex with a benzamido-N-acetyllactoseamine inhibitor | | Descriptor: | BENZAMIDE, CHLORIDE ION, Galectin-3, ... | | Authors: | Diehl, C, Engstrom, O, Delaine, T, Hakansson, M, Genheden, S, Modig, K, Leffler, H, Ryde, U, Nilsson, U, Akke, M. | | Deposit date: | 2010-05-30 | | Release date: | 2010-10-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Protein flexibility and conformational entropy in ligand design targeting the carbohydrate recognition domain of galectin-3.
J. Am. Chem. Soc., 132, 2010
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6FTY
 | | COMPLEMENT FACTOR D COMPLEXED WITH COMPOUND 5 | | Descriptor: | 4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide, Complement factor D, GLYCEROL | | Authors: | Ostermann, N. | | Deposit date: | 2018-02-26 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
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1I8P
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5AMK
 | | Cereblon isoform 4 from Magnetospirillum gryphiswaldense in multiple conformations, hexagonal crystal form | | Descriptor: | CEREBLON ISOFORM 4, DIMETHYL SULFOXIDE, S-Thalidomide, ... | | Authors: | Hartmann, M.D, Lupas, A.N, Hernandez Alvarez, B. | | Deposit date: | 2015-03-10 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural Dynamics of the Cereblon Ligand Binding Domain.
Plos One, 10, 2015
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6TP4
 | | Crystal structure of the Orexin-1 receptor in complex with ACT-462206 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-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: | 2019-12-12 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.011 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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6TPG
 | | Crystal structure of the Orexin-2 receptor in complex with EMPA at 2.74 A resolution | | Descriptor: | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, 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 (2.741 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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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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7CUO
 | | IclR transcription factor complexed with 4-hydroxybenzoic acid from Microbacterium hydrocarbonoxydans | | Descriptor: | P-HYDROXYBENZOIC ACID, SULFATE ION, Transcription factor | | Authors: | Akiyama, T, Ito, S, Sasaki, Y, Yajima, S. | | Deposit date: | 2020-08-23 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis of the conformational changes in Microbacterium hydrocarbonoxydans IclR transcription factor homolog due to ligand binding.
Biochim Biophys Acta Proteins Proteom, 1869, 2021
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1YKL
 | | Protocatechuate 3,4-Dioxygenase Y408C mutant bound to DHB | | Descriptor: | 3,4-DIHYDROXYBENZOIC ACID, FE (III) ION, Protocatechuate 3,4-dioxygenase alpha chain, ... | | Authors: | Brown, C.K, Ohlendorf, D.H. | | Deposit date: | 2005-01-18 | | Release date: | 2005-08-16 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Roles of the equatorial tyrosyl iron ligand of protocatechuate 3,4-dioxygenase in catalysis
Biochemistry, 44, 2005
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1YKK
 | | Protocatechuate 3,4-Dioxygenase Y408C Mutant | | Descriptor: | FE (III) ION, Protocatechuate 3,4-dioxygenase alpha chain, Protocatechuate 3,4-dioxygenase beta chain | | Authors: | Brown, C.K, Ohlendorf, D.H. | | Deposit date: | 2005-01-18 | | Release date: | 2005-08-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Roles of the equatorial tyrosyl iron ligand of protocatechuate 3,4-dioxygenase in catalysis
Biochemistry, 44, 2005
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4R9B
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1YKM
 | | Protocatechuate 3,4-Dioxygenase Y408E mutant | | Descriptor: | FE (III) ION, Protocatechuate 3,4-dioxygenase alpha chain, Protocatechuate 3,4-dioxygenase beta chain | | Authors: | Brown, C.K, Ohlendorf, D.H. | | Deposit date: | 2005-01-18 | | Release date: | 2005-08-16 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Roles of the equatorial tyrosyl iron ligand of protocatechuate 3,4-dioxygenase in catalysis
Biochemistry, 44, 2005
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1YKN
 | | Protocatechuate 3,4-dioxygenase Y408E mutant bound to DHB | | Descriptor: | 3,4-DIHYDROXYBENZOIC ACID, FE (III) ION, Protocatechuate 3,4-dioxygenase alpha chain, ... | | Authors: | Brown, C.K, Ohlendorf, D.H. | | Deposit date: | 2005-01-18 | | Release date: | 2005-08-16 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Roles of the equatorial tyrosyl iron ligand of protocatechuate 3,4-dioxygenase in catalysis
Biochemistry, 44, 2005
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