6I2F
 
 | | Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide | | Descriptor: | 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-11-01 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.198 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6I1U
 | | Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide | | Descriptor: | 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-10-30 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6I3E
 | | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | | Descriptor: | 4-butoxybenzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2018-11-05 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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1LGW
 | | T4 Lysozyme Mutant L99A/M102Q Bound by 2-fluoroaniline | | Descriptor: | 2-FLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2002-04-16 | | Release date: | 2002-05-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
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1CK4
 | | CRYSTAL STRUCTURE OF RAT A1B1 INTEGRIN I-DOMAIN. | | Descriptor: | INTEGRIN ALPHA-1 | | Authors: | Nolte, M, Pepinsky, R.B, Venyaminov, S.Y, Koteliansky, V, Gotwals, P.J, Karpusas, M. | | Deposit date: | 1999-04-27 | | Release date: | 2000-05-03 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of the alpha1beta1 integrin I-domain: insights into integrin I-domain function.
FEBS Lett., 452, 1999
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1LGU
 | | T4 Lysozyme Mutant L99A/M102Q | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2002-04-16 | | Release date: | 2002-05-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
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1LGX
 | | T4 Lysozyme Mutant L99A/M102Q Bound by 3,5-difluoroaniline | | Descriptor: | 3,5-DIFLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2002-04-16 | | Release date: | 2002-05-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
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1LI3
 | | T4 lysozyme mutant L99A/M102Q bound by 3-chlorophenol | | Descriptor: | 3-CHLOROPHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2002-04-17 | | Release date: | 2002-05-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
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1LI6
 | | T4 lysozyme mutant L99A/M102Q bound by 5-methylpyrrole | | Descriptor: | 5-METHYLPYRROLE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2002-04-17 | | Release date: | 2002-05-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
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1LI2
 | | T4 Lysozyme Mutant L99A/M102Q Bound by Phenol | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme, ... | | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | Deposit date: | 2002-04-17 | | Release date: | 2002-05-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking
J.Mol.Biol., 322, 2002
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4V71
 | | E. coli 70S-fMetVal-tRNAVal-tRNAfMet complex in intermediate pre-translocation state (pre2) | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Blau, C, Bock, L.V, Schroder, G.F, Davydov, I, Fischer, N, Stark, H, Rodnina, M.V, Vaiana, A.C, Grubmuller, H. | | Deposit date: | 2013-10-14 | | Release date: | 2014-07-09 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (20 Å) | | Cite: | Energy barriers and driving forces in tRNA translocation through the ribosome.
Nat.Struct.Mol.Biol., 20, 2013
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2QKT
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4UWV
 | | Lysozyme soaked with a ruthenium based CORM with a pyridine ligand (complex 8) | | Descriptor: | CARBON MONOXIDE, CHLORIDE ION, LYSOZYME C, ... | | Authors: | Santos, M.F.A, Mukhopadhyay, A, Romao, M.J, Romao, C.C, Santos-Silva, T. | | Deposit date: | 2014-08-14 | | Release date: | 2014-12-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | A Contribution to the Rational Design of Ru(Co)3Cl2L Complexes for in Vivo Delivery of Co.
Dalton Trans, 44, 2015
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4V76
 | | E. coli 70S-fMetVal-tRNAVal-tRNAfMet complex in intermediate post-translocation state (post2a) | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Blau, C, Bock, L.V, Schroder, G.F, Davydov, I, Fischer, N, Stark, H, Rodnina, M.V, Vaiana, A.C, Grubmuller, H. | | Deposit date: | 2013-10-14 | | Release date: | 2014-07-09 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (17 Å) | | Cite: | Energy barriers and driving forces in tRNA translocation through the ribosome.
Nat.Struct.Mol.Biol., 20, 2013
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4WZ0
 | | Crystal structure of U-box 1 of LubX / LegU2 / Lpp2887 from Legionella pneumophila str. Paris | | Descriptor: | E3 ubiquitin-protein ligase LubX | | Authors: | Stogios, P.J, Quaile, A.T, Skarina, T, Stein, A, Di Leo, R, Yim, V, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-11-18 | | Release date: | 2015-01-14 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Molecular Characterization of LubX: Functional Divergence of the U-Box Fold by Legionella pneumophila.
Structure, 23, 2015
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5WBG
 | | Crystal Structure of human Cytochrome P450 2B6 (Y226H/K262R) in complex with an analog of a drug Efavirenz | | Descriptor: | (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, 5-cyclohexylpentan-1-ol, ... | | Authors: | Shah, M.B, Halpert, J.R. | | Deposit date: | 2017-06-29 | | Release date: | 2018-05-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Crystal Structure of CYP2B6 in Complex with an Efavirenz Analog.
Int J Mol Sci, 19, 2018
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1LV0
 | | Crystal structure of the Rab effector guanine nucleotide dissociation inhibitor (GDI) in complex with a geranylgeranyl (GG) peptide | | Descriptor: | GERAN-8-YL GERAN, RAB GDP disossociation inhibitor alpha, SULFATE ION | | Authors: | An, Y, Shao, Y, Alory, C, Matteson, J, Sakisaka, T, Chen, W, Gibbs, R.A, Wilson, I.A, Balch, W.E. | | Deposit date: | 2002-05-23 | | Release date: | 2003-08-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Geranylgeranyl switching regulates GDI-Rab GTPase recycling.
Structure, 11, 2003
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4V75
 | | E. coli 70S-fMetVal-tRNAVal-tRNAfMet complex in classic post-translocation state (post1) | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Blau, C, Bock, L.V, Schroder, G.F, Davydov, I, Fischer, N, Stark, H, Rodnina, M.V, Vaiana, A.C, Grubmuller, H. | | Deposit date: | 2013-10-14 | | Release date: | 2014-07-09 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (12 Å) | | Cite: | Energy barriers and driving forces in tRNA translocation through the ribosome.
Nat.Struct.Mol.Biol., 20, 2013
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4V72
 | | E. coli 70S-fMetVal-tRNAVal-tRNAfMet complex in hybrid pre-translocation state (pre4) | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Blau, C, Bock, L.V, Schroder, G.F, Davydov, I, Fischer, N, Stark, H, Rodnina, M.V, Vaiana, A.C, Grubmuller, H. | | Deposit date: | 2013-10-14 | | Release date: | 2014-07-09 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (13 Å) | | Cite: | Energy barriers and driving forces in tRNA translocation through the ribosome.
Nat.Struct.Mol.Biol., 20, 2013
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4X5A
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6KO7
 | | Crystal structure of the Ethidium bound RamR determined with XtaLAB Synergy | | Descriptor: | ETHIDIUM, Putative regulatory protein, SULFATE ION | | Authors: | Matsumoto, T, Nakashima, R, Yamano, A, Nishino, K. | | Deposit date: | 2019-08-08 | | Release date: | 2019-10-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development of a structure determination method using a multidrug-resistance regulator protein as a framework.
Biochem.Biophys.Res.Commun., 518, 2019
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5WEY
 | | Joint X-ray/neutron structure of Concanavalin A with alpha1-2 D-mannobiose | | Descriptor: | CALCIUM ION, Concanavalin-A, MANGANESE (II) ION, ... | | Authors: | Kovalevsky, A, Gerlits, O.O, Woods, R.J. | | Deposit date: | 2017-07-11 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | Mannobiose Binding Induces Changes in Hydrogen Bonding and Protonation States of Acidic Residues in Concanavalin A As Revealed by Neutron Crystallography.
Biochemistry, 56, 2017
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8QVU
 | | Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex | | Descriptor: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Wijaya, A.J, Zollman, D, Farnaby, W, Ciulli, A. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-06 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Targeting cancer with small-molecule pan-KRAS degraders.
Science, 385, 2024
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2QJJ
 | | Crystal structure of D-Mannonate dehydratase from Novosphingobium aromaticivorans | | Descriptor: | MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme | | Authors: | Fedorov, A.A, Fedorov, E.V, Rakus, J.F, Vick, J.E, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2007-07-07 | | Release date: | 2007-10-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evolution of enzymatic activities in the enolase superfamily: D-Mannonate dehydratase from Novosphingobium aromaticivorans.
Biochemistry, 46, 2007
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4V74
 | | 70S-fMetVal-tRNAVal-tRNAfMet complex in hybrid pre-translocation state (pre5b) | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Blau, C, Bock, L.V, Schroder, G.F, Davydov, I, Fischer, N, Stark, H, Rodnina, M.V, Vaiana, A.C, Grubmuller, H. | | Deposit date: | 2013-10-14 | | Release date: | 2014-07-09 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (17 Å) | | Cite: | Energy barriers and driving forces in tRNA translocation through the ribosome.
Nat.Struct.Mol.Biol., 20, 2013
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