4I4F: Focal Adhesion Kinase catalytic domain

Structure of Focal Adhesion Kinase catalytic domain in complex with an allosteric binding pyrazolobenzothiazine compound. Determined by X-ray diffraction at 1.75 Å resolution. Released 6 Feb 2013.

Method: X-ray diffraction
Resolution: 1.75 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,286
Mol. weight: 32.59 kDa
Ligands: 1BR, IPA
Released: 6 Feb 2013

Explore 4I4F in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4I4F contains 18 α-helices and 11 β-strands across 1 chain. 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.

Chain A: 18 helices, 11 β-strands

Element	Residues	Length	Sheet
β-strand	416	1	1
α-helix	417-418	2
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	462-474	13
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	547-549	3
β-strand	551-556	6	2
β-strand	559-563	5	2
β-strand	565-567	3	1
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

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Focal adhesion kinase 1	A	protein	281	Homo sapiens	Q05397 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>4I4F_1 Focal adhesion kinase 1 (chains A)
GAMGSSTRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSVR
EKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLIL
YAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRYMEDSTYYKASKGKLP
IKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPP
NCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQ

Ligands and cofactors

ID	Name	Formula	Copies
1BR	N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin…	C22 H26 N4 O2 S	1
IPA	Isopropyl alcohol	C3 H8 O	1

Primary citation

Structure-based discovery of cellular-active allosteric inhibitors of FAK. Tomita, N., Hayashi, Y., Suzuki, S. et al. Bioorg Med Chem Lett (2013) 23:1779-1785. DOI 10.1016/j.bmcl.2013.01.047 · PubMed

Other PDB entries of the same protein (UniProt Q05397 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6YOJ 1.36 Å, FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 6-[4-(3-Methanesulfonyl-benzylamin…
6YT6 1.54 Å, FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-2,3-dihyd…
4I4E 1.55 Å, Structure of Focal Adhesion Kinase catalytic domain in complex with hinge binding…
1MP8 1.6 Å, Crystal structure of Focal Adhesion Kinase (FAK)
4EBV 1.67 Å, Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric…
6YQ1 1.78 Å, FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-1,2,3,4-t…
3PXK 1.79 Å, FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH Pyrrolo[2,3-d]thiazole
6YVS 1.81 Å, FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 5-{4-[(Pyridin-3-ylmethyl)-amino]-…
6YVY 1.92 Å, FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 4-{[4-{[(1R,2R)-2-(dimethylamino)c…
6YR9 1.93 Å, FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(2-{[2-(2-oxo-2,3-dihyd…
7W8I 1.94 Å, Crystal structure of Zn bound human Focal Adhesion Targeting (FAT) domain of the Focal…
1K04 1.95 Å, Crystal Structure of the Focal Adhesion Targeting Domain of Focal Adhesion Kinase

Browse structure collections

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