5QD4
 
 | | Crystal structure of BACE complex with BMC023 | | Descriptor: | Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.112 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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4DKP
 | | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AWS-I-50 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide, ... | | Authors: | Kwon, Y.D, LaLonde, J.M, Jones, D.M, Sun, A.W, Courter, J.R, Soeta, T, Kobayashi, T, Princiotto, A.M, Wu, X, Mascola, J, Schon, A, Freire, E, Sodroski, J, Madani, N, Smith III, A.B, Kwong, P.D. | | Deposit date: | 2012-02-03 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7978 Å) | | Cite: | Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors.
J.Med.Chem., 55, 2012
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4DFX
 | | Crystal structure of myristoylated K7C catalytic subunit of cAMP-dependent protein kinase in complex with SP20 and AMP-PNP | | Descriptor: | GLYCEROL, MAGNESIUM ION, MYRISTIC ACID, ... | | Authors: | Bastidas, A.C, Steichen, J.M, Taylor, S.S. | | Deposit date: | 2012-01-24 | | Release date: | 2012-06-06 | | Last modified: | 2013-01-02 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Role of N-terminal myristylation in the structure and regulation of cAMP-dependent protein kinase.
J.Mol.Biol., 422, 2012
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4DKQ
 | | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with DMJ-I-228 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide, ... | | Authors: | Kwon, Y.D, LaLonde, J.M, Jones, D.M, Sun, A.W, Courter, J.R, Soeta, T, Kobayashi, T, Princiotto, A.M, Wu, X, Mascola, J, Schon, A, Freire, E, Sodroski, J, Madani, N, Smith III, A.B, Kwong, P.D. | | Deposit date: | 2012-02-03 | | Release date: | 2012-05-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.888 Å) | | Cite: | Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors.
J.Med.Chem., 55, 2012
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5QDB
 | | Crystal structure of BACE complex with BMC002 | | Descriptor: | (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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4E0T
 | | Crystal structure of CdpNPT in its unbound state | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cyclic dipeptide N-prenyltransferase, ... | | Authors: | Schuller, J.M, Zocher, G, Stehle, T. | | Deposit date: | 2012-03-05 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure and catalytic mechanism of a cyclic dipeptide prenyltransferase with broad substrate promiscuity.
J.Mol.Biol., 422, 2012
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4FYS
 | | Human aminopeptidase N (CD13) in complex with angiotensin IV | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aminopeptidase N, ... | | Authors: | Wong, A.H, Rini, J.M. | | Deposit date: | 2012-07-05 | | Release date: | 2012-09-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | The X-ray Crystal Structure of Human Aminopeptidase N Reveals a Novel Dimer and the Basis for Peptide Processing.
J.Biol.Chem., 287, 2012
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4GDO
 | | Structure of a fragment of the rod domain of plectin | | Descriptor: | Plectin | | Authors: | De Pereda, J.M, Buey, R.M, Uson, I, Sammito, M.D, De Marino, I. | | Deposit date: | 2012-08-01 | | Release date: | 2013-09-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Exploiting tertiary structure through local folds for crystallographic phasing.
Nat.Methods, 10, 2013
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4GE1
 | | Structure of the tryptamine complex of the amine binding protein of Rhodnius prolixus | | Descriptor: | 2-(1H-INDOL-3-YL)ETHANAMINE, Biogenic amine-binding protein, GLYCEROL | | Authors: | Andersen, J.F, Chang, B.W, Xu, X, Mans, B.J, Ribeiro, J.M. | | Deposit date: | 2012-08-01 | | Release date: | 2013-01-02 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure and ligand-binding properties of the biogenic amine-binding protein from the saliva of a blood-feeding insect vector of Trypanosoma cruzi.
Acta Crystallogr.,Sect.D, 69, 2013
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4GET
 | | Crystal structure of biogenic amine binding protein from Rhodnius prolixus | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Biogenic amine-binding protein | | Authors: | Andersen, J.F, Chang, B.W, Xu, X, Mans, B.J, Ribeiro, J.M. | | Deposit date: | 2012-08-02 | | Release date: | 2013-01-02 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure and ligand-binding properties of the biogenic amine-binding protein from the saliva of a blood-feeding insect vector of Trypanosoma cruzi.
Acta Crystallogr.,Sect.D, 69, 2013
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4GLQ
 | | Crystal Structure of the blue-light absorbing form of the Thermosynechococcus elongatus PixJ GAF-domain | | Descriptor: | Methyl-accepting chemotaxis protein, Phycoviolobilin, blue light-absorbing form | | Authors: | Burgie, E.S, Walker, J.M, Phillips Jr, G.N, Vierstra, R.D. | | Deposit date: | 2012-08-14 | | Release date: | 2013-01-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.772 Å) | | Cite: | A Photo-Labile Thioether Linkage to Phycoviolobilin Provides the Foundation for the Blue/Green Photocycles in DXCF-Cyanobacteriochromes.
Structure, 21, 2013
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4FYT
 | | Human aminopeptidase N (CD13) in complex with amastatin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, AMASTATIN, ... | | Authors: | Wong, A.H, Rini, J.M. | | Deposit date: | 2012-07-05 | | Release date: | 2012-09-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The X-ray Crystal Structure of Human Aminopeptidase N Reveals a Novel Dimer and the Basis for Peptide Processing.
J.Biol.Chem., 287, 2012
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4FX7
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4E0U
 | | Crystal structure of CdpNPT in complex with thiolodiphosphate and (S)-benzodiazependione | | Descriptor: | (3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione, 1,2-ETHANEDIOL, Cyclic dipeptide N-prenyltransferase, ... | | Authors: | Schuller, J.M, Zocher, G, Stehle, T. | | Deposit date: | 2012-03-05 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure and catalytic mechanism of a cyclic dipeptide prenyltransferase with broad substrate promiscuity.
J.Mol.Biol., 422, 2012
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3BOG
 | | Snow Flea Antifreeze Protein Quasi-racemate | | Descriptor: | 6.5 kDa glycine-rich antifreeze protein, UNKNOWN LIGAND | | Authors: | Pentelute, B.L, Kent, S.B.H, Gates, Z.P, Tereshko, V, Kossiakoff, A.A, Kurutz, J, Dashnau, J, Vaderkooi, J.M. | | Deposit date: | 2007-12-17 | | Release date: | 2008-09-23 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | X-ray structure of snow flea antifreeze protein determined by racemic crystallization of synthetic protein enantiomers
J.Am.Chem.Soc., 130, 2008
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4DPP
 | | The structure of dihydrodipicolinate synthase 2 from Arabidopsis thaliana | | Descriptor: | Dihydrodipicolinate synthase 2, chloroplastic, SODIUM ION | | Authors: | Griffin, M.D.W, Billakanti, J.M, Gerrard, J.A, Dobson, R.C.J, Pearce, F.G. | | Deposit date: | 2012-02-14 | | Release date: | 2012-07-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Characterisation of the first enzymes committed to lysine biosynthesis in Arabidopsis thaliana
Plos One, 7, 2012
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4DPQ
 | | The structure of dihydrodipicolinate synthase 2 from Arabidopsis thaliana in complex with (S)-lysine | | Descriptor: | Dihydrodipicolinate synthase 2, chloroplastic, LYSINE, ... | | Authors: | Griffin, M.D.W, Billakanti, J.M, Gerrard, J.A, Dobson, R.C.J, Pearce, F.G. | | Deposit date: | 2012-02-14 | | Release date: | 2012-07-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | Characterisation of the first enzymes committed to lysine biosynthesis in Arabidopsis thaliana
Plos One, 7, 2012
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4F2M
 | | Crystal structure of a TGEV coronavirus Spike fragment in complex with the TGEV neutralizing monoclonal antibody 1AF10 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ... | | Authors: | Reguera, J, Santiago, C, Mudgal, G, Ordono, D, Enjuanes, L, Casasnovas, J.M. | | Deposit date: | 2012-05-08 | | Release date: | 2012-08-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural bases of coronavirus attachment to host aminopeptidase N and its inhibition by neutralizing antibodies.
Plos Pathog., 8, 2012
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4F5C
 | | Crystal structure of the spike receptor binding domain of a porcine respiratory coronavirus in complex with the pig aminopeptidase N ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aminopeptidase N, ... | | Authors: | Santiago, C, Reguera, J, Gaurav, M, Ordono, D, Enjuanes, L, Casasnovas, J.M. | | Deposit date: | 2012-05-13 | | Release date: | 2012-08-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural bases of coronavirus attachment to host aminopeptidase N and its inhibition by neutralizing antibodies.
Plos Pathog., 8, 2012
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4DG2
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4DWD
 | | Crystal structure of mandelate racemase/muconate lactonizing protein from Paracoccus denitrificans PD1222 complexed with magnesium | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme, ... | | Authors: | Malashkevich, V.N, Toro, R, Sauder, J.M, Burley, S.K, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-02-24 | | Release date: | 2012-03-14 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of mandelate racemase/muconate lactonizing protein from Paracoccus denitrificans PD1222 complexed with magnesium
To be Published
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4DG0
 | | Crystal structure of myristoylated WT catalytic subunit of cAMP-dependent protein kinase in complex with SP20 and AMP-PNP | | Descriptor: | MAGNESIUM ION, MYRISTIC ACID, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Bastidas, A.C, Steichen, J.M, Taylor, S.S. | | Deposit date: | 2012-01-24 | | Release date: | 2012-06-06 | | Last modified: | 2013-01-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Role of N-terminal myristylation in the structure and regulation of cAMP-dependent protein kinase.
J.Mol.Biol., 422, 2012
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4G0F
 | | Crystal structure of the complex of a human telomeric repeat G-quadruplex and N-methyl mesoporphyrin IX (P6) | | Descriptor: | DNA (5'-D(*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), N-METHYLMESOPORPHYRIN, POTASSIUM ION | | Authors: | Nicoludis, J.M, Miller, S.T, Jeffrey, P, Lawton, T.J, Rosenzweig, A.C, Yatsunyk, L.A. | | Deposit date: | 2012-07-09 | | Release date: | 2012-12-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Optimized End-Stacking Provides Specificity of N-Methyl Mesoporphyrin IX for Human Telomeric G-Quadruplex DNA.
J.Am.Chem.Soc., 134, 2012
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4G27
 | | Calcium-calmodulin complexed with the calmodulin binding domain from a small conductance potassium channel splice variant and phenylurea | | Descriptor: | 1-phenylurea, CALCIUM ION, Calmodulin, ... | | Authors: | Zhang, M, Pascal, J.M, Zhang, J.-F. | | Deposit date: | 2012-07-11 | | Release date: | 2012-09-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Identification of the functional binding pocket for compounds targeting small-conductance Ca(2+)-activated potassium channels.
Nat Commun, 3, 2012
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4FYR
 | | Human aminopeptidase N (CD13) in complex with bestatin | | Descriptor: | 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wong, A.H, Rini, J.M. | | Deposit date: | 2012-07-05 | | Release date: | 2012-09-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | The X-ray Crystal Structure of Human Aminopeptidase N Reveals a Novel Dimer and the Basis for Peptide Processing.
J.Biol.Chem., 287, 2012
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