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3KPE
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BU of 3kpe by Molmil
Solution structure of the respiratory syncytial virus (RSV)six-helix bundle complexed with TMC353121, a small-moleucule inhibitor of RSV
Descriptor: 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol, Fusion glycoprotein F0, TETRAETHYLENE GLYCOL
Authors:Roymans, D, De Bondt, H, Arnoult, E, Cummings, M.D, Van Vlijmen, H, Andries, K.
Deposit date:2009-11-16
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Binding of a potent small-molecule inhibitor of six-helix bundle formation requires interactions with both heptad-repeats of the RSV fusion protein.
Proc.Natl.Acad.Sci.USA, 107, 2010
6EZF
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BU of 6ezf by Molmil
PDE2 in complex with molecule 5
Descriptor: 6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol, GLYCEROL, MAGNESIUM ION, ...
Authors:Tresadern, G, Perez-Benito, L, Keraenen, H, van Vlijmen, H.
Deposit date:2017-11-15
Release date:2018-04-04
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation.
Sci Rep, 8, 2018
2BDN
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BU of 2bdn by Molmil
Crystal structure of human MCP-1 bound to a blocking antibody, 11K2
Descriptor: Antibody heavy chain 11K2, Antibody light chain 11K2, Small inducible cytokine A2
Authors:Boriack-Sjodin, P.A, Rushe, M, Reid, C, Jarpe, M, van Vlijmen, H, Bailly, V.
Deposit date:2005-10-20
Release date:2006-06-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Structure activity relationships of monocyte chemoattractant proteins in complex with a blocking antibody.
Protein Eng.Des.Sel., 19, 2006
8FU3
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BU of 8fu3 by Molmil
Structure Of Respiratory Syncytial Virus Polymerase with Novel Non-Nucleoside Inhibitor
Descriptor: 8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide, Phosphoprotein, RNA-directed RNA polymerase L
Authors:Yu, X, Abeywickrema, P, Bonneux, B, Behera, I, Jacoby, E, Fung, A, Adhikary, S, Bhaumik, A, Carbajo, R.J, Bruyn, S.D, Miller, R, Patrick, A, Pham, Q, Piassek, M, Verheyen, N, Shareef, A, Sutto-Ortiz, P, Ysebaert, N, Vlijmen, H.V, Jonckers, T.H.M, Herschke, F, McLellan, J.S, Decroly, E, Fearns, R, Grosse, S, Roymans, D, Sharma, S, Rigaux, P, Jin, Z.
Deposit date:2023-01-16
Release date:2023-11-01
Method:ELECTRON MICROSCOPY (2.88 Å)
Cite:Structural and mechanistic insights into the inhibition of respiratory syncytial virus polymerase by a non-nucleoside inhibitor.
Commun Biol, 6, 2023
4KY1
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BU of 4ky1 by Molmil
humanized HP1/2 Fab
Descriptor: IMMUNOGLOBULIN IGG1 FAB, HEAVY CHAIN, LIGHT CHAIN
Authors:Arndt, J.W, Hanf, K.J.M, Lugovskoy, A, Chen, L.L, Jarpe, M, Boriack-Sjodin, A, Li, Y, van Vlijmen, H, Pepinsky, B, Taylor, F, Silvian, L, Taveras, A.
Deposit date:2013-05-28
Release date:2013-07-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Antibody humanization by redesign of complementarity-determining region residues proximate to the acceptor framework.
METHODS (SAN DIEGO), 65, 2014
6Z1T
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BU of 6z1t by Molmil
MAP3K14 (NIK) in complex with 4S/3694
Descriptor: 4S/3694, Mitogen-activated protein kinase kinase kinase 14
Authors:Jacoby, E, van Vlijmen, H, Querolle, O, Stansfield, I, Meerpoel, L, Versele, M, Hynd, G, Attar, R.
Deposit date:2020-05-14
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma
Future Drug Discov, 2, 2020
6Z1Q
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BU of 6z1q by Molmil
MAP3K14 (NIK) in complex with DesF-3R/4076
Descriptor: DesF-3R/4076, Mitogen-activated protein kinase kinase kinase 14
Authors:Jacoby, E, van Vlijmen, H, Querolle, O, Stansfield, I, Meerpoel, L, Versele, M, Hynd, G, Attar, R.
Deposit date:2020-05-14
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma
Future Drug Discov, 2, 2020
2B2X
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BU of 2b2x by Molmil
VLA1 RdeltaH I-domain complexed with a quadruple mutant of the AQC2 Fab
Descriptor: Antibody AQC2 Fab, Integrin alpha-1, MAGNESIUM ION
Authors:Clark, L.A, Boriack-Sjodin, P.A, Eldredge, J, Fitch, C, Friedman, B, Hanf, K.J, Jarpe, M, Liparoto, S.F, Li, Y, Lugovskoy, A.
Deposit date:2005-09-19
Release date:2006-04-18
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Affinity enhancement of an in vivo matured therapeutic antibody using structure-based computational design
Protein Sci., 15, 2006
3BQN
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BU of 3bqn by Molmil
LFA-1 I domain bound to inhibitors
Descriptor: 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine, Integrin alpha-L
Authors:Silvian, L.F.
Deposit date:2007-12-20
Release date:2008-08-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3E2M
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BU of 3e2m by Molmil
LFA-1 I domain bound to inhibitors
Descriptor: Integrin alpha-L, cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
Authors:Silvian, L.F.
Deposit date:2008-08-05
Release date:2008-08-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18, 2008

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