5VZQ
 
 | | Sperm whale myoglobin V68A/I107Y with nitric oxide | | Descriptor: | Myoglobin, NITRIC OXIDE, NITRITE ION, ... | | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2017-05-29 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Nitrosyl Myoglobins and Their Nitrite Precursors: Crystal Structural and Quantum Mechanics and Molecular Mechanics Theoretical Investigations of Preferred Fe -NO Ligand Orientations in Myoglobin Distal Pockets.
Biochemistry, 57, 2018
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4P0I
 | | Structure of the PBP NocT | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Nopaline-binding periplasmic protein | | Authors: | Vigouroux, A, Morera, S. | | Deposit date: | 2014-02-21 | | Release date: | 2014-10-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Agrobacterium uses a unique ligand-binding mode for trapping opines and acquiring a competitive advantage in the niche construction on plant host.
Plos Pathog., 10, 2014
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5VZO
 | | Sperm whale myoglobin H64A with nitric oxide | | Descriptor: | GLYCEROL, Myoglobin, NITRIC OXIDE, ... | | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2017-05-29 | | Release date: | 2018-06-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Nitrosyl Myoglobins and Their Nitrite Precursors: Crystal Structural and Quantum Mechanics and Molecular Mechanics Theoretical Investigations of Preferred Fe -NO Ligand Orientations in Myoglobin Distal Pockets.
Biochemistry, 57, 2018
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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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7P9C
 | | Escherichia coli type II L-asparaginase | | Descriptor: | L-asparaginase 2 | | Authors: | Maggi, M, Scotti, C. | | Deposit date: | 2021-07-27 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Revealing Escherichia coli type II L-asparaginase active site flexible loop in its open, ligand-free conformation.
Sci Rep, 11, 2021
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1MNK
 | | INTERACTIONS AMONG RESIDUES CD3, E7, E10 AND E11 IN MYOGLOBINS: ATTEMPTS TO SIMULATE THE O2 AND CO BINDING PROPERTIES OF APLYSIA MYOGLOBIN | | Descriptor: | MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Krzywda, S, Wilkinson, A.J. | | Deposit date: | 1995-01-11 | | Release date: | 1995-04-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Interactions among residues CD3, E7, E10, and E11 in myoglobins: attempts to simulate the ligand-binding properties of Aplysia myoglobin.
Biochemistry, 34, 1995
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1MNJ
 | | INTERACTIONS AMONG RESIDUES CD3, E7, E10 AND E11 IN MYOGLOBINS: ATTEMPTS TO SIMULATE THE O2 AND CO BINDING PROPERTIES OF APLYSIA MYOGLOBIN | | Descriptor: | MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Krzywda, S, Wilkinson, A.J. | | Deposit date: | 1995-01-11 | | Release date: | 1995-04-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Interactions among residues CD3, E7, E10, and E11 in myoglobins: attempts to simulate the ligand-binding properties of Aplysia myoglobin.
Biochemistry, 34, 1995
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4U0C
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3LJ1
 | | IRE1 complexed with Cdk1/2 Inhibitor III | | Descriptor: | 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Lee, K.P.K, Sicheri, F. | | Deposit date: | 2010-01-25 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.33 Å) | | Cite: | Flavonol activation defines an unanticipated ligand-binding site in the kinase-RNase domain of IRE1.
Mol.Cell, 38, 2010
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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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4U0B
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1OVU
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1OVR
 | | CRYSTAL STRUCTURE OF FOUR-HELIX BUNDLE MODEL di-Mn(II)-DF1-L13 | | Descriptor: | MANGANESE (II) ION, four-helix bundle model di-Mn(II)-DF1-L13 | | Authors: | Di Costanzo, L, Geremia, S. | | Deposit date: | 2003-03-27 | | Release date: | 2004-05-18 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Response of a designed metalloprotein to changes in metal ion coordination, exogenous ligands, and active site volume determined by X-ray crystallography.
J.Am.Chem.Soc., 127, 2005
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8B5H
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (R)-7-((R)-1,2-dihydroxyethyl)-1,3-dimethyl-5-(1-methyl-1H-pyrazol-4-yl)-1,3-dihydro-2H-benzo[d]azepin-2-one | | Descriptor: | (1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2022-09-22 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.603 Å) | | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
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8B5I
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one | | Descriptor: | (1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2022-09-22 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.604 Å) | | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
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8B5J
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one | | Descriptor: | (5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2022-09-22 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.603 Å) | | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
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7UKN
 | | Crystal Structure of DDB1 in Complex with the H-Box Motif of pUL145 | | Descriptor: | DNA damage-binding protein 1, H-Box Motif of pUL145 | | Authors: | Wick, E.T, Treadway, C.J, Nicely, N.I, Li, Z, Ren, Z, Baldwin, A.S, Xiong, Y, Harrison, J.S, Brown, N.G. | | Deposit date: | 2022-04-01 | | Release date: | 2022-08-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Insight into Viral Hijacking of CRL4 Ubiquitin Ligase through Structural Analysis of the pUL145-DDB1 Complex.
J.Virol., 96, 2022
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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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8EAQ
 | | Structure of the full-length IP3R1 channel determined at high Ca2+ | | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, CALCIUM ION, Inositol 1,4,5-trisphosphate receptor type 1, ... | | Authors: | Fan, G, Baker, M.R, Terry, L.E, Arige, V, Chen, M, Seryshev, A.B, Baker, M.L, Ludtke, S.J, Yule, D.I, Serysheva, I.I. | | Deposit date: | 2022-08-29 | | Release date: | 2022-11-23 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | Conformational motions and ligand-binding underlying gating and regulation in IP 3 R channel.
Nat Commun, 13, 2022
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3LJ0
 | | IRE1 complexed with ADP and Quercetin | | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Lee, K.P.K, Sicheri, F. | | Deposit date: | 2010-01-25 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Flavonol activation defines an unanticipated ligand-binding site in the kinase-RNase domain of IRE1.
Mol.Cell, 38, 2010
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8EAR
 | | Structure of the full-length IP3R1 channel determined in the presence of Calcium/IP3/ATP | | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, ... | | Authors: | Fan, G, Baker, M.R, Terry, L.E, Arige, V, Chen, M, Seryshev, A.B, Baker, M.L, Ludtke, S.J, Yule, D.I, Serysheva, I.I. | | Deposit date: | 2022-08-29 | | Release date: | 2022-11-23 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Conformational motions and ligand-binding underlying gating and regulation in IP 3 R channel.
Nat Commun, 13, 2022
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4TZ4
 | | Crystal Structure of Human Cereblon in Complex with DDB1 and Lenalidomide | | Descriptor: | DNA damage-binding protein 1, Protein cereblon, S-Lenalidomide, ... | | Authors: | Chamberlain, P.P, Pagarigan, B, Delker, S, Leon, B, Riley, M. | | Deposit date: | 2014-07-09 | | Release date: | 2014-08-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Structural Basis for Responsiveness to Thalidomide-Analog Drugs Defined by the Crystal Structure of the Human Cereblon:DDB1:Lenalidomide Complex
To Be Published
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5XSZ
 | | Crystal structure of zebrafish lysophosphatidic acid receptor LPA6 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Lysophosphatidic acid receptor 6a,Endolysin,Lysophosphatidic acid receptor 6a | | Authors: | Taniguchi, R, Nishizawa, T, Ishitani, R, Nureki, O. | | Deposit date: | 2017-06-16 | | Release date: | 2017-08-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural insights into ligand recognition by the lysophosphatidic acid receptor LPA6
Nature, 548, 2017
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7PNI
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7PNH
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