4K9W
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![BU of 4k9w by Molmil](/molmil-images/mine/4k9w) | Complex of human CYP3A4 with a desoxyritonavir analog | Descriptor: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F, Poulos, T.L. | Deposit date: | 2013-04-21 | Release date: | 2013-06-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.399 Å) | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues. Biochemistry, 52, 2013
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3C34
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2W8G
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![BU of 2w8g by Molmil](/molmil-images/mine/2w8g) | Aplysia californica AChBP bound to in silico compound 35 | Descriptor: | (3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE, SOLUBLE ACETYLCHOLINE RECEPTOR | Authors: | Ulens, C, Akdemir, A, Jongejan, A, van Elk, R, Edink, E, Bertrand, S, Perrakis, A, Leurs, R, Smit, A.B, Sixma, T.K, Bertrand, D, de Esch, I.J. | Deposit date: | 2009-01-16 | Release date: | 2009-04-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X- Ray Analysis. J.Med.Chem., 52, 2009
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7VVJ
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![BU of 7vvj by Molmil](/molmil-images/mine/7vvj) | PTHrP-bound human PTH1R in complex with Gs | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | Authors: | Kobayashi, K, Kusakizako, T, Miyauchi, H, Tomita, A, Kobayashi, K, Shihoya, W, Yamashita, K, Nishizawa, T, Kato, H.E, Nureki, O. | Deposit date: | 2021-11-06 | Release date: | 2022-08-03 | Last modified: | 2023-02-15 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Endogenous ligand recognition and structural transition of a human PTH receptor. Mol.Cell, 82, 2022
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3KGU
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2P71
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3KGS
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![BU of 3kgs by Molmil](/molmil-images/mine/3kgs) | V30M mutant human transthyretin (TTR) (apoV30M) pH 7.5 | Descriptor: | Transthyretin | Authors: | Trivella, D.B, Polikarpov, I. | Deposit date: | 2009-10-29 | Release date: | 2010-03-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Conformational differences between the wild type and V30M mutant transthyretin modulate its binding to genistein: implications to tetramer stability and ligand-binding. J.Struct.Biol., 170, 2010
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3KGT
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1J14
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![BU of 1j14 by Molmil](/molmil-images/mine/1j14) | BENZAMIDINE IN COMPLEX WITH RAT TRYPSIN MUTANT X99RT | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | Authors: | Stubbs, M.T. | Deposit date: | 2002-11-30 | Release date: | 2002-12-23 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Reconstructing the Binding Site of Factor Xa in Trypsin Reveals Ligand-induced Structural Plasticity J.MOL.BIOL., 325, 2003
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5OR9
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![BU of 5or9 by Molmil](/molmil-images/mine/5or9) | Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 13 | Descriptor: | (2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Lolli, G, Vedove, A.D, Marchand, J.-R, Caflisch, A. | Deposit date: | 2017-08-15 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking. J Chem Inf Model, 57, 2017
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1J17
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3C35
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3C32
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1QD8
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![BU of 1qd8 by Molmil](/molmil-images/mine/1qd8) | COMPLEX OF VANCOMYCIN WITH N-ACETYL GLYCINE | Descriptor: | ACETYLAMINO-ACETIC ACID, CHLORIDE ION, VANCOMYCIN, ... | Authors: | Loll, P.J, Kaplan, J, Selinsky, B, Axelsen, P.H. | Deposit date: | 1999-07-15 | Release date: | 1999-08-16 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Vancomycin Binding to Low-Affinity Ligands: Delineating a Minimum Set of Interactions Necessary for High-Affinity Binding. J.Med.Chem., 42, 1999
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4K9U
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![BU of 4k9u by Molmil](/molmil-images/mine/4k9u) | Complex of human CYP3A4 with a desoxyritonavir analog | Descriptor: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F, Poulos, T.L. | Deposit date: | 2013-04-21 | Release date: | 2013-06-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues. Biochemistry, 52, 2013
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3C31
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4YXR
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![BU of 4yxr by Molmil](/molmil-images/mine/4yxr) | CRYSTAL STRUCTURE OF PKA IN COMPLEX WITH inhibitor. | Descriptor: | 3-methyl-2H-indazole, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Schiffer, A, Wendt, K.U. | Deposit date: | 2015-03-23 | Release date: | 2015-05-27 | Last modified: | 2015-06-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A combination of spin diffusion methods for the determination of protein-ligand complex structural ensembles. Angew.Chem.Int.Ed.Engl., 54, 2015
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4YXS
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![BU of 4yxs by Molmil](/molmil-images/mine/4yxs) | CAMP-DEPENDENT PROTEIN KINASE PKA CATALYTIC SUBUNIT WITH PKI-5-24 | Descriptor: | N-BENZYL-9H-PURIN-6-AMINE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Schiffer, A, Wendt, K.U. | Deposit date: | 2015-03-23 | Release date: | 2015-05-20 | Last modified: | 2015-06-03 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | A combination of spin diffusion methods for the determination of protein-ligand complex structural ensembles. Angew.Chem.Int.Ed.Engl., 54, 2015
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4U0C
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4U0A
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![BU of 4u0a by Molmil](/molmil-images/mine/4u0a) | Hexameric HIV-1 CA in complex with CPSF6 peptide, P6 crystal form | Descriptor: | CHLORIDE ION, Capsid protein p24, Cleavage and polyadenylation specificity factor subunit 6 | Authors: | Price, A.J, Jacques, D.A, James, L.C. | Deposit date: | 2014-07-11 | Release date: | 2014-11-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Host Cofactors and Pharmacologic Ligands Share an Essential Interface in HIV-1 Capsid That Is Lost upon Disassembly. Plos Pathog., 10, 2014
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4C4X
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![BU of 4c4x by Molmil](/molmil-images/mine/4c4x) | Crystal structure of human bifunctional epoxide hydroxylase 2 complexed with C9 | Descriptor: | 3-(3,4-dichlorophenyl)-1,1-dimethyl-urea, BIFUNCTIONAL EPOXIDE HYDROLASE 2 | Authors: | Pilger, J, Mazur, A, Monecke, P, Schreuder, H, Elshorst, B, Langer, T, Schiffer, A, Krimm, I, Wegstroth, M, Lee, D, Hessler, G, Wendt, K.-U, Becker, S, Griesinger, C. | Deposit date: | 2013-09-09 | Release date: | 2014-10-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | A Combination of Spin Diffusion Methods for the Determination of Protein-Ligand Complex Structural Ensembles. Angew.Chem.Int.Ed.Engl., 54, 2015
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4C4Y
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![BU of 4c4y by Molmil](/molmil-images/mine/4c4y) | Crystal structure of human bifunctional epoxide hydroxylase 2 complexed with A4 | Descriptor: | 1-(3-chlorophenyl)-3-(2-methoxyethyl)urea, BIFUNCTIONAL EPOXIDE HYDROLASE 2 | Authors: | Pilger, J, Mazur, A, Monecke, P, Schreuder, H, Elshorst, B, Langer, T, Schiffer, A, Krimm, I, Wegstroth, M, Lee, D, Hessler, G, Wendt, K.-U, Becker, S, Griesinger, C. | Deposit date: | 2013-09-09 | Release date: | 2014-10-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | A Combination of Spin Diffusion Methods for the Determination of Protein-Ligand Complex Structural Ensembles. Angew.Chem.Int.Ed.Engl., 54, 2015
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4U0B
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4U0D
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![BU of 4u0d by Molmil](/molmil-images/mine/4u0d) | Hexameric HIV-1 CA in complex with Nup153 peptide, P212121 crystal form | Descriptor: | CHLORIDE ION, Gag polyprotein, Nuclear pore complex protein Nup153 | Authors: | Price, A.J, Jacques, D.A, James, L.C. | Deposit date: | 2014-07-11 | Release date: | 2014-11-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Host Cofactors and Pharmacologic Ligands Share an Essential Interface in HIV-1 Capsid That Is Lost upon Disassembly. Plos Pathog., 10, 2014
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3VJT
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![BU of 3vjt by Molmil](/molmil-images/mine/3vjt) | Vitamin D receptor complex with a carborane compound | Descriptor: | 1-(2-[(R)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydroxyheptyl)-1,12-dicarba-closo-dodecaborane, Vitamin D3 receptor, peptide from Mediator of RNA polymerase II transcription subunit 1 | Authors: | Fujii, S, Masuno, M, Kagechika, H, Nakabayashi, M, Ito, N. | Deposit date: | 2011-10-31 | Release date: | 2012-02-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Boron Cluster-based Development of Potent Nonsecosteroidal Vitamin D Receptor Ligands: Direct Observation of Hydrophobic Interaction between Protein Surface and Carborane J.Am.Chem.Soc., 133, 2011
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