FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-{3-[(5-Cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)- methyl]-pyridin-2-yl}-N-methyl-methanesulfonamide. Determined by X-ray diffraction at 1.95 Å resolution. Released 4 Sept 2013.
Explore 4GU6 in 3D Show helices and sheets RCSB PDB PDBe
4GU6 contains 37 α-helices and 20 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 416 | 1 | 1 |
| α-helix | 419-421 | 3 | |
| β-strand | 422-431 | 10 | 1 |
| β-strand | 434-441 | 8 | 1 |
| β-strand | 449-455 | 7 | 1 |
| α-helix | 462-476 | 15 | |
| β-strand | 483 | 1 | 2 |
| α-helix | 484-485 | 2 | |
| β-strand | 486-490 | 5 | 1 |
| α-helix | 495 | 1 | |
| β-strand | 496-500 | 5 | 1 |
| β-strand | 506 | 1 | 2 |
| α-helix | 507-513 | 7 | |
| α-helix | 520-539 | 20 | |
| α-helix | 549-551 | 3 | |
| β-strand | 552-556 | 5 | 2 |
| β-strand | 559-562 | 4 | 2 |
| α-helix | 565-568 | 4 | |
| α-helix | 570-573 | 4 | |
| α-helix | 586-588 | 3 | |
| α-helix | 591-596 | 6 | |
| α-helix | 601-616 | 16 | |
| α-helix | 620-621 | 2 | |
| α-helix | 628-630 | 3 | |
| α-helix | 631-636 | 6 | |
| α-helix | 641-644 | 4 | |
| α-helix | 649-658 | 10 | |
| α-helix | 663-665 | 3 | |
| α-helix | 667-668 | 2 | |
| α-helix | 669-684 | 16 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 416 | 1 | 3 |
| α-helix | 419-421 | 3 | |
| β-strand | 422-431 | 10 | 3 |
| β-strand | 434-443 | 10 | 3 |
| β-strand | 446-455 | 10 | 3 |
| α-helix | 462-476 | 15 | |
| β-strand | 483 | 1 | 4 |
| α-helix | 484-485 | 2 | |
| β-strand | 486-490 | 5 | 3 |
| α-helix | 495 | 1 | |
| β-strand | 496-500 | 5 | 3 |
| β-strand | 506 | 1 | 4 |
| α-helix | 507-513 | 7 | |
| α-helix | 520-539 | 20 | |
| α-helix | 549-551 | 3 | |
| β-strand | 552-556 | 5 | 4 |
| β-strand | 559-562 | 4 | 4 |
| α-helix | 586-588 | 3 | |
| α-helix | 591-596 | 6 | |
| α-helix | 601-616 | 16 | |
| α-helix | 620-621 | 2 | |
| α-helix | 628-636 | 9 | |
| α-helix | 641-644 | 4 | |
| α-helix | 649-658 | 10 | |
| α-helix | 663-665 | 3 | |
| α-helix | 667-668 | 2 | |
| α-helix | 669-684 | 16 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Focal adhesion kinase 1 | A, B | protein | 282 | Homo sapiens | Q05397 (AlphaFold model) |
>4GU6_1 Focal adhesion kinase 1 (chains A, B) GSGSTRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSVREK FLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYA YQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRYMEDSTYYKASKGKLPIK WMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNC PPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQQEE
| ID | Name | Formula | Copies |
|---|---|---|---|
| 10N | N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-y… | C22 H20 N6 O2 S | 2 |
Fragment-based discovery of new highly substituted 1H-pyrrolo[2,3-b]- and 3H-imidazolo[4,5-b]-pyridines as focal adhesion kinase inhibitors. Heinrich, T., Seenisamy, J., Emmanuvel, L. et al. J Med Chem (2013) 56:1160-1170. DOI 10.1021/jm3016014 · PubMed
Other PDB entries of the same protein (UniProt Q05397 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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