3FKO
 
 | | P38 kinase crystal structure in complex with RO3668 | | Descriptor: | 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole, Mitogen-activated protein kinase 14 | | Authors: | Kuglstatter, A, Knapp, M. | | Deposit date: | 2008-12-17 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
|
|
2GBI
 | | rat DPP-IV with xanthine inhibitor 4 | | Descriptor: | 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE, Dipeptidyl peptidase 4 | | Authors: | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | | Deposit date: | 2006-03-10 | | Release date: | 2006-07-04 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
|
|
2GBF
 | | rat dpp-IV with alkynyl cyanopyrrolidine #1 | | Descriptor: | (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE, Dipeptidyl peptidase 4 | | Authors: | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | | Deposit date: | 2006-03-10 | | Release date: | 2006-07-04 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
|
|
3ITK
 | | Crystal structure of human UDP-glucose dehydrogenase Thr131Ala, apo form. | | Descriptor: | 1,2-ETHANEDIOL, TETRAETHYLENE GLYCOL, UDP-glucose 6-dehydrogenase | | Authors: | Chaikuad, A, Egger, S, Yue, W.W, Sethi, R, Filippakopoulos, P, Muniz, J.R.C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Kavanagh, K.L, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-08-28 | | Release date: | 2009-09-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure and mechanism of human UDP-glucose 6-dehydrogenase.
J.Biol.Chem., 286, 2011
|
|
3J7E
 | | Electron cryo-microscopy of human papillomavirus 16 and H16.V5 Fab fragments | | Descriptor: | H16.V5 Fab heavy chain, H16.V5 Fab light chain | | Authors: | Lee, H, Brendle, S.A, Bywaters, S.M, Christensen, N.D, Hafenstein, S. | | Deposit date: | 2014-06-23 | | Release date: | 2014-11-26 | | Last modified: | 2018-07-18 | | Method: | ELECTRON MICROSCOPY (13.6 Å) | | Cite: | A cryo-electron microscopy study identifies the complete H16.V5 epitope and reveals global conformational changes initiated by binding of the neutralizing antibody fragment.
J.Virol., 89, 2015
|
|
3IW5
 | | Human p38 MAP Kinase in Complex with an Indole Derivative | | Descriptor: | Mitogen-activated protein kinase 14, N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Rauh, D. | | Deposit date: | 2009-09-02 | | Release date: | 2009-11-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | High-Throughput Screening To Identify Inhibitors Which Stabilize Inactive Kinase Conformations in p38alpha
J.Am.Chem.Soc., 131, 2009
|
|
3ITZ
 | |
2HP8
 | | SOLUTION STRUCTURE OF HUMAN P8-MTCP1, A CYSTEINE-RICH PROTEIN ENCODED BY THE MTCP1 ONCOGENE,REVEALS A NEW ALPHA-HELICAL ASSEMBLY MOTIF, NMR, 30 STRUCTURES | | Descriptor: | Cx9C motif-containing protein 4 | | Authors: | Barthe, P, Chiche, L, Strub, M.P, Roumestand, C. | | Deposit date: | 1997-08-26 | | Release date: | 1998-03-04 | | Last modified: | 2019-08-21 | | Method: | SOLUTION NMR | | Cite: | Solution structure of human p8MTCP1, a cysteine-rich protein encoded by the MTCP1 oncogene, reveals a new alpha-helical assembly motif.
J.Mol.Biol., 274, 1997
|
|
2EWA
 | | Dual binding mode of pyridinylimidazole to MAP kinase p38 | | Descriptor: | 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, Mitogen-activated protein kinase 14 | | Authors: | Delarbre, L, Pouzieux, S, Guilloteau, J.-P, Michot, N. | | Deposit date: | 2005-11-02 | | Release date: | 2006-08-01 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | NMR characterization of kinase p38 dynamics in free and ligand-bound forms.
Angew.Chem.Int.Ed.Engl., 45, 2006
|
|
6FXK
 | | Crystal Structure of full-length Human Lysyl Hydroxylase LH3 | | Descriptor: | 2-OXOGLUTARIC 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: | Scietti, L, Chiapparino, A, De Giorgi, F, Fumagalli, M, Khoriauli, L, Nergadze, S, Basu, S, Olieric, V, Banushi, B, Giulotto, E, Gissen, P, Forneris, F. | | Deposit date: | 2018-03-09 | | Release date: | 2018-08-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular architecture of the multifunctional collagen lysyl hydroxylase and glycosyltransferase LH3.
Nat Commun, 9, 2018
|
|
1MJV
 | | DISULFIDE DEFICIENT MUTANT OF VASCULAR ENDOTHELIAL GROWTH FACTOR A (C51A and C60A) | | Descriptor: | Vascular Endothelial Growth Factor A | | Authors: | Muller, Y.A, Heiring, C, Misselwitz, R, Welfle, K, Welfle, H. | | Deposit date: | 2002-08-28 | | Release date: | 2002-12-11 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The cystine knot promotes folding and not thermodynamic stability in vascular endothelial growth factor
J.Biol.Chem., 277, 2002
|
|
3TJS
 | | Crystal Structure of the complex between human cytochrome P450 3A4 and desthiazolylmethyloxycarbonyl ritonavir | | Descriptor: | Cytochrome P450 3A4, N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2011-08-24 | | Release date: | 2012-03-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Interaction of human cytochrome P4503A4 with ritonavir analogs.
Arch.Biochem.Biophys., 520, 2012
|
|
8EID
 | | Co-crystal structure of Chaetomium glucosidase with compound 14 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-09-14 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
|
|
4MW0
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphenyl)urea (Chem 1392) | | Descriptor: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphenyl)urea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
|
|
2YLN
 | | Crystal structure of the L-cystine solute receptor of Neisseria gonorrhoeae in the closed conformation | | Descriptor: | CYSTEINE, GLYCEROL, PUTATIVE ABC TRANSPORTER, ... | | Authors: | Bulut, H, Moniot, S, Scheffel, F, Gathmann, S, Licht, A, Saenger, W, Schneider, E. | | Deposit date: | 2011-06-03 | | Release date: | 2011-12-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Structures of Two Solute Receptors for L-Cystine and L-Cysteine, Respectively, of the Human Pathogen Neisseria Gonorrhoeae.
J.Mol.Biol., 415, 2012
|
|
6MVG
 | |
3KF7
 | | Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound | | Descriptor: | 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide, Mitogen-activated protein kinase 14 | | Authors: | Shieh, H.-S, Williams, J.M, Stegeman, R.A, Xing, L, Jerome, K.D. | | Deposit date: | 2009-10-27 | | Release date: | 2009-12-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Continued exploration of the triazolopyridine scaffold as a platform for p38 MAP kinase inhibition.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
6FXR
 | | Crystal Structure of full-length Human Lysyl Hydroxylase LH3 - Cocrystal with Fe2+, Mn2+, UDP-Gal | | Descriptor: | 2-OXOGLUTARIC 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: | Scietti, L, Chiapparino, A, De Giorgi, F, Fumagalli, M, Khoriauli, L, Nergadze, S, Basu, S, Olieric, V, Banushi, B, Giulotto, E, Gissen, P, Forneris, F. | | Deposit date: | 2018-03-09 | | Release date: | 2018-08-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular architecture of the multifunctional collagen lysyl hydroxylase and glycosyltransferase LH3.
Nat Commun, 9, 2018
|
|
6G3N
 | |
6G4Z
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f | | Descriptor: | 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14 | | Authors: | Leonardo-Silvestre, H, McEwan, P.A, Hymowitz, S.G. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
|
|
8EPE
 | | Engineering Crystals with Tunable Symmetries from 14- or 16-Base-Long DNA Strands | | Descriptor: | DNA (5'-D(*CP*GP*AP*CP*G)-3'), DNA (5'-D(P*CP*CP*CP*GP*C)-3'), DNA (5'-D(P*CP*GP*TP*GP*GP*G)-3') | | Authors: | Zhang, C, Zhao, J, Lu, B, Sha, R, Seeman, N.C, Noinaj, N, Mao, C. | | Deposit date: | 2022-10-05 | | Release date: | 2023-03-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Engineering DNA Crystals toward Studying DNA-Guest Molecule Interactions.
J.Am.Chem.Soc., 145, 2023
|
|
8EPB
 | | Engineering Crystals with Tunable Symmetries from 14- or 16-Base-Long DNA Strands | | Descriptor: | DNA (5'-D(*CP*GP*CP*TP*GP*GP*TP*GP*GP*TP*TP*CP*GP*A)-3'), DNA (5'-D(*GP*AP*CP*CP*AP*GP*CP*CP*GP*AP*AP*CP*CP*T)-3') | | Authors: | Zhang, C, Zhao, J, Lu, B, Sha, R, Seeman, N.C, Noinaj, N, Mao, C. | | Deposit date: | 2022-10-05 | | Release date: | 2023-03-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Engineering DNA Crystals toward Studying DNA-Guest Molecule Interactions.
J.Am.Chem.Soc., 145, 2023
|
|
8EPG
 | | Engineering Crystals with Tunable Symmetries from 14- or 16-Base-Long DNA Strands | | Descriptor: | DNA (5'-D(*CP*GP*AP*CP*G)-3'), DNA (5'-D(P*CP*GP*TP*GP*GP*C)-3'), DNA (5'-D(P*GP*CP*CP*GP*C)-3') | | Authors: | Zhang, C, Zhao, J, Lu, B, Sha, R, Seeman, N.C, Noinaj, N, Mao, C. | | Deposit date: | 2022-10-05 | | Release date: | 2023-03-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Engineering DNA Crystals toward Studying DNA-Guest Molecule Interactions.
J.Am.Chem.Soc., 145, 2023
|
|
8F42
 | | Engineering Crystals with Tunable Symmetries from 14- or 16-Base-Long DNA Strands | | Descriptor: | 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*TP*TP*AP*AP*GP*GP*AP*AP*TP*TP*CP*GP*C)-3') | | Authors: | Zhang, C, Zhao, J, Lu, B, Sha, R, Seeman, N.C, Noinaj, N, Mao, C. | | Deposit date: | 2022-11-10 | | Release date: | 2023-03-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Engineering DNA Crystals toward Studying DNA-Guest Molecule Interactions.
J.Am.Chem.Soc., 145, 2023
|
|
8EPD
 | | Engineering Crystals with Tunable Symmetries from 14- or 16-Base-Long DNA Strands | | Descriptor: | DNA (5'-D(*CP*GP*AP*CP*G)-3'), DNA (5'-D(P*CP*GP*TP*TP*CP*C)-3'), DNA (5'-D(P*GP*GP*AP*GP*C)-3') | | Authors: | Zhang, C, Zhao, J, Lu, B, Sha, R, Seeman, N.C, Noinaj, N, Mao, C. | | Deposit date: | 2022-10-05 | | Release date: | 2023-03-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Engineering DNA Crystals toward Studying DNA-Guest Molecule Interactions.
J.Am.Chem.Soc., 145, 2023
|
|
