7C14
 
 | | Crystal structure of a dinucleotide-binding protein (Q274A) of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form I) | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-02 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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1S1V
 | | Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with TNK-651 | | Descriptor: | 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL, Reverse transcriptase | | Authors: | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | | Deposit date: | 2004-01-07 | | Release date: | 2004-06-29 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
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6OLT
 | | Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C12-crypto Acyl Carrier Protein, AcpP | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, Acyl carrier protein, N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | | Authors: | Mindrebo, J.T, Kim, W.E, Bartholow, T.G, Chen, A, Davis, T.D, La Clair, J, Burkart, M.D, Noel, J.P. | | Deposit date: | 2019-04-17 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Gating mechanism of elongating beta-ketoacyl-ACP synthases.
Nat Commun, 11, 2020
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5ID0
 | | Cetuximab Fab in complex with aminoheptanoic acid-linked meditope | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cetuximab Fab heavy chain, Cetuximab Fab light chain, ... | | Authors: | Bzymek, K.P, Williams, J.C. | | Deposit date: | 2016-02-23 | | Release date: | 2016-06-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Cyclization strategies of meditopes: affinity and diffraction studies of meditope-Fab complexes.
Acta Crystallogr F Struct Biol Commun, 72, 2016
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7C0Z
 | | Crystal structure of a dinucleotide-binding protein (Y246A) of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form II) | | Descriptor: | 1,2-ETHANEDIOL, Sugar ABC transporter, periplasmic sugar-binding protein, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-01 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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7C0S
 | | Crystal structure of a dinucleotide-binding protein (F79A) of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form II) | | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, CARBONATE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-01 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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3OYC
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7B9Y
 | | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 64a | | Descriptor: | 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | | Deposit date: | 2020-12-15 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
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3OYN
 | | Crystal structure of the PFV N224H mutant intasome bound to magnesium and the INSTI MK2048 | | Descriptor: | (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide, AMMONIUM ION, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), ... | | Authors: | Hare, S, Cherepanov, P. | | Deposit date: | 2010-09-23 | | Release date: | 2010-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Molecular mechanisms of retroviral integrase inhibition and the evolution of viral resistance.
Proc.Natl.Acad.Sci.USA, 107, 2010
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7BA0
 | | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 63 | | Descriptor: | 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | | Deposit date: | 2020-12-15 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
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6O56
 | | HNH Nuclease from S. pyogenes Cas9 | | Descriptor: | CRISPR-associated endonuclease Cas9/Csn1 | | Authors: | Newton, J.C, Lisi, G.P, Jogl, G. | | Deposit date: | 2019-03-01 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Allosteric Motions of the CRISPR-Cas9 HNH Nuclease Probed by NMR and Molecular Dynamics.
J.Am.Chem.Soc., 142, 2020
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7BB4
 | | Crystal structure of perdeuterated PLL lectin in complex with L-fucose | | Descriptor: | GLYCEROL, PLL lectin, alpha-L-fucopyranose, ... | | Authors: | Gajdos, L, Blakeley, M.P, Kumar, A, Wimmerova, M, Haertlein, M, Forsyth, V.T, Imberty, A, Devos, J.M. | | Deposit date: | 2020-12-16 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Visualization of hydrogen atoms in a perdeuterated lectin-fucose complex reveals key details of protein-carbohydrate interactions.
Structure, 29, 2021
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5YT7
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6BMS
 | | Palmitoyltransferase structure | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, DODECYL-BETA-D-MALTOSIDE, PALMITIC ACID, ... | | Authors: | Kumar, P, Rajashankar, K. | | Deposit date: | 2017-11-15 | | Release date: | 2018-01-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.441 Å) | | Cite: | Fatty acyl recognition and transfer by an integral membraneS-acyltransferase.
Science, 359, 2018
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7JU2
 | | Crystal structure of the monomeric ETV6 PNT domain | | Descriptor: | FORMIC ACID, Transcription factor ETV6 | | Authors: | Gerak, C.A.N, Kolesnikov, M, Murphy, M.E.P, McIntosh, L.P. | | Deposit date: | 2020-08-19 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85002184 Å) | | Cite: | Biophysical characterization of the ETV6 PNT domain polymerization interfaces.
J.Biol.Chem., 296, 2021
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7C0W
 | | Crystal structure of a dinucleotide-binding protein (Y224A) of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form II) | | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, GLYCEROL, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-01 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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8CX8
 | | Stx2A1-BTB13086 | | Descriptor: | 1,2-ETHANEDIOL, 5-(4-chlorophenyl)furan-2-carboxylic acid, CHLORIDE ION, ... | | Authors: | Rudolph, M.J, Li, X.P. | | Deposit date: | 2022-05-20 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.905 Å) | | Cite: | Stx2A1-BTB13086
To Be Published
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6O8M
 | | Crystal Structure of C9S apo Sulfide-responsive transcriptional repressor (SqrR) from Rhodobacter capsulated bound to diamide (tetramethylazodicarboxamide). | | Descriptor: | N~1~,N~1~,N~2~,N~2~-tetramethylhydrazine-1,2-dicarboxamide, Transcriptional regulator, ArsR family | | Authors: | Capdevila, D.A, Gonzalez-Gutierrez, G, Giedroc, D.P. | | Deposit date: | 2019-03-11 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structural basis for persulfide-sensing specificity in a transcriptional regulator.
Nat.Chem.Biol., 17, 2021
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7B9Z
 | | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E) | | Descriptor: | 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5, isothiocyanate | | Authors: | Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. | | Deposit date: | 2020-12-15 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.
J.Med.Chem., 64, 2021
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5CVB
 | | Crystal structure of the type IX collagen NC2 hetero-trimerization domain with a guest fragment a1a1a1 of type I collagen | | Descriptor: | Collagen alpha-1(I) chain,Collagen alpha-1(IX) chain, Collagen alpha-1(I) chain,Collagen alpha-2(IX) chain, Collagen alpha-1(I) chain,Collagen alpha-3(IX) chain, ... | | Authors: | Boudko, S.P, Bachinger, H.P. | | Deposit date: | 2015-07-25 | | Release date: | 2016-08-10 | | Last modified: | 2017-07-12 | | Method: | X-RAY DIFFRACTION (2.249 Å) | | Cite: | Structural insight for chain selection and stagger control in collagen.
Sci Rep, 6, 2016
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1XIE
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7UNY
 | | Crystal structure of D2 nanobody in complex with PfCSS | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cysteine-rich small secreted protein CSS, ... | | Authors: | Scally, S.W, Lim, P.S, Cowman, A.F. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (4.13 Å) | | Cite: | PCRCR complex is essential for invasion of human erythrocytes by Plasmodium falciparum.
Nat Microbiol, 7, 2022
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5IQW
 | | 1.95A resolution structure of Apo HasAp (R33A) from Pseudomonas aeruginosa | | Descriptor: | ACETATE ION, CADMIUM ION, Heme acquisition protein HasAp | | Authors: | Kumar, R, Lovell, S, Battaile, K.P, Yao, H, Rivera, M. | | Deposit date: | 2016-03-11 | | Release date: | 2016-04-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Replacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-Protein.
Biochemistry, 55, 2016
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4YAL
 | | Reduced CYPOR with 2'-AMP | | Descriptor: | ADENOSINE-2'-MONOPHOSPHATE, FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Xia, C, Kim, J.J.P. | | Deposit date: | 2015-02-17 | | Release date: | 2016-03-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Mutants of Cytochrome P450 Reductase Lacking Either Gly-141 or Gly-143 Destabilize Its FMN Semiquinone.
J.Biol.Chem., 291, 2016
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6AW5
 | | 1.90A resolution structure of catechol O-methyltransferase (COMT) L136M (hexagonal form) from Nannospalax galili | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, GLYCEROL, ... | | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
To be published
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