1YNK
 
 | | Identification of Key residues of the NC6.8 Fab antibody fragment binding to synthetic sweeteners: Crystal structure of NC6.8 co-crystalized with high potency sweetener compound SC45647 | | Descriptor: | 2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-PHENYLETHYL]AMINO}METHYL)AMINO]ETHANE-1,1-DIOL, Ig gamma heavy chain, immunoglobulin kappa light chain | | Authors: | Gokulan, K, Khare, S, Ronning, D.R, Linthicum, S.D, Sacchettini, J.C, Rupp, B. | | Deposit date: | 2005-01-24 | | Release date: | 2005-08-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Cocrystal Structures of NC6.8 Fab Identify Key Interactions for High Potency Sweetener Recognition: Implications for the Design of Synthetic Sweeteners
Biochemistry, 44, 2005
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1YNL
 | | Identification of Key residues of the NC6.8 Fab antibody fragment binding to synthetic sweeterners: Crystal structure of NC6.8 co-crystalized with high potency sweetener compound SC45647 | | Descriptor: | 2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID, Ig gamma heavy chain, Ig gamma light chain | | Authors: | Gokulan, K, Khare, S, Ronning, D.R, Linthicum, S.D, Sacchettini, J.C, Rupp, B. | | Deposit date: | 2005-01-24 | | Release date: | 2005-08-16 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Cocrystal Structures of NC6.8 Fab Identify Key Interactions for High Potency Sweetener Recognition: Implications for the Design of Synthetic Sweeteners
Biochemistry, 44, 2005
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1LCX
 | | NMR structure of HIV-1 gp41 659-671 13mer peptide | | Descriptor: | GP41 | | Authors: | Biron, Z, Khare, S, Samson, A.O, Hayek, Y, Naider, F, Anglister, J. | | Deposit date: | 2002-04-07 | | Release date: | 2002-12-04 | | Last modified: | 2011-07-13 | | Method: | SOLUTION NMR | | Cite: | A Monomeric 3(10)-Helix Is Formed in Water by a 13-Residue Peptide
Representing the Neutralizing Determinant of HIV-1 on gp41.
Biochemistry, 41, 2002
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4IJB
 | | Crystal Structure of Engineered Protein, Northeast Structural Genomics Consortium Target OR288 | | Descriptor: | Engineered Protein OR288 | | Authors: | Vorobiev, S, Su, M, Bick, M.J, Seetharaman, J, Khare, S, Maglaqui, M, Xiao, R, Lee, D, Day, A, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Hunt, J, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2012-12-21 | | Release date: | 2013-01-16 | | Last modified: | 2013-02-27 | | Method: | X-RAY DIFFRACTION (1.739 Å) | | Cite: | Crystal Structure of Engineered Protein OR288.
To be Published
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4IX0
 | | Computational Design of an Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy | | Descriptor: | NICKEL (II) ION, SULFATE ION, Unnatural Amino Acid Mediated Metalloprotein | | Authors: | Mills, J, Bolduc, J, Khare, S, Stoddard, B, Baker, D. | | Deposit date: | 2013-01-24 | | Release date: | 2013-08-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Computational design of an unnatural amino Acid dependent metalloprotein with atomic level accuracy.
J.Am.Chem.Soc., 135, 2013
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4IWW
 | | Computational Design of an Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy | | Descriptor: | COBALT (II) ION, SULFATE ION, Unnatural Amino Acid Mediated Metalloprotein | | Authors: | Mills, J, Bolduc, J, Khare, S, Stoddard, B, Baker, D. | | Deposit date: | 2013-01-24 | | Release date: | 2013-08-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Computational design of an unnatural amino Acid dependent metalloprotein with atomic level accuracy.
J.Am.Chem.Soc., 135, 2013
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6TCZ
 | | Leishmania tarentolae proteasome 20S subunit complexed with LXE408 | | Descriptor: | Proteasome endopeptidase complex, Proteasome subunit alpha type, Proteasome subunit beta, ... | | Authors: | Srinivas, H. | | Deposit date: | 2019-11-07 | | Release date: | 2020-08-26 | | Last modified: | 2020-10-21 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
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6TD5
 | | Leishmania tarentolae proteasome 20S subunit complexed with LXE408 and bortezomib | | Descriptor: | N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE, Proteasome endopeptidase complex, Proteasome subunit alpha type, ... | | Authors: | Srinivas, H. | | Deposit date: | 2019-11-07 | | Release date: | 2020-08-26 | | Last modified: | 2020-10-21 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
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1LB0
 | | NMR Structure of HIV-1 gp41 659-671 13-mer peptide | | Descriptor: | GP41 | | Authors: | Biron, Z. | | Deposit date: | 2002-04-01 | | Release date: | 2002-12-04 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | A Monomeric 3(10)-Helix Is Formed in Water by a 13-Residue Peptide
Representing the Neutralizing Determinant of HIV-1 on gp41(,).
Biochemistry, 41, 2002
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5JNU
 | | Crystal structure of mouse Low-Molecular Weight Protein Tyrosine Phosphatase type A (LMPTP-A) complexed with phosphate | | Descriptor: | Low molecular weight phosphotyrosine protein phosphatase, PHOSPHATE ION | | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | | Deposit date: | 2016-04-30 | | Release date: | 2017-03-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.535 Å) | | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase.
Nat. Chem. Biol., 13, 2017
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5JNW
 | | Crystal structure of bovine low molecular weight protein tyrosine phosphatase (LMPTP) mutant (W49Y N50E) complexed with vanadate and uncompetitive inhibitor | | Descriptor: | 2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile, Low molecular weight phosphotyrosine protein phosphatase, VANADATE ION | | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | | Deposit date: | 2016-04-30 | | Release date: | 2017-03-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase.
Nat. Chem. Biol., 13, 2017
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5JNS
 | | Crystal structure of human low molecular weight protein tyrosine phosphatase (LMPTP) type A complexed with phosphate | | Descriptor: | DIMETHYL SULFOXIDE, Low molecular weight phosphotyrosine protein phosphatase, PHOSPHATE ION | | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | | Deposit date: | 2016-04-30 | | Release date: | 2017-03-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase.
Nat. Chem. Biol., 13, 2017
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5JNV
 | | Crystal structure of bovine low molecular weight protein tyrosine phosphatase (LMPTP) mutant (W49Y N50E) complexed with HEPES | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, Low molecular weight phosphotyrosine protein phosphatase | | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | | Deposit date: | 2016-04-30 | | Release date: | 2017-03-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase.
Nat. Chem. Biol., 13, 2017
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5JNT
 | | Crystal structure of human low molecular weight protein tyrosine phosphatase (LMPTP) type A complexed with MES | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | | Deposit date: | 2016-04-30 | | Release date: | 2017-03-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase.
Nat. Chem. Biol., 13, 2017
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5JNR
 | | Crystal structure of human low molecular weight protein tyrosine phosphatase (LMPTP) type A | | Descriptor: | Low molecular weight phosphotyrosine protein phosphatase | | Authors: | Stanford, S.M, Aleshin, A.E, Liddington, R.C, Bankston, L, Cadwell, G, Bottini, N. | | Deposit date: | 2016-04-30 | | Release date: | 2017-03-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Diabetes reversal by inhibition of the low-molecular-weight tyrosine phosphatase.
Nat. Chem. Biol., 13, 2017
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7UKS
 | | Crystal structure of SOS1 with phthalazine inhibitor bound (compound 15) | | Descriptor: | 4-methyl-N-{(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}-7-(piperazin-1-yl)phthalazin-1-amine, Son of sevenless homolog 1 | | Authors: | Gunn, R.J, Lawson, J.D, Ketcham, J.M, Marx, M.A. | | Deposit date: | 2022-04-01 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Design and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein-Protein Interaction.
J.Med.Chem., 65, 2022
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7UKR
 | | Crystal Structure of SOS1 with MRTX0902, a Potent and Selective Inhibitor of the SOS1:KRAS Protein-Protein Interaction | | Descriptor: | 2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile, Son of sevenless homolog 1 | | Authors: | Gunn, R.J, Lawson, J.D, Ketcham, J.M, Marx, M.A. | | Deposit date: | 2022-04-01 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein-Protein Interaction.
J.Med.Chem., 65, 2022
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4QRA
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4QRB
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4QTF
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4QR7
 | | Structure and specificity of L-D-Transpeptidase from Mycobacterium tuberculosis and antibiotic resistance: Calcium binding promotes dimer formation | | Descriptor: | (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-MESO-A2PM-D-ALA, L,d-transpeptidase LdtB | | Authors: | Gokulan, K, Varughese, K.I. | | Deposit date: | 2014-06-30 | | Release date: | 2015-07-29 | | Last modified: | 2022-02-02 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | Structure and specificity of L-D-Transpeptidase from Mycobacterium tuberculosis and antibiotic resistance: Calcium binding promotes dimer formation
To be Published
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8UH0
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8UF2
 | | Apo SOS2 crystal structure in P1 space group | | Descriptor: | SULFATE ION, Son of sevenless homolog 2 | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-10-03 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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8UC9
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8T5R
 | | SOS2 crystal structure with fragment bound (compound 13) | | Descriptor: | 4-(aminomethyl)benzene-1-sulfonamide, SULFATE ION, Son of sevenless homolog 2 | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-14 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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