4EBW

Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Focal adhesion kinase 1	polymer	304	35094.3	1	UniProt (Q05397) Pfam (PF07714)	Homo sapiens (human)	FADK 1, Focal adhesion kinase-related nonkinase, FRNK, Protein phosphatase 1 regulatory subunit 71, PPP1R71, Protein-tyrosine kinase 2, p125FAK, pp125FAK
2	B (A)	1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide	non-polymer		367.5	1	Chemie (0PF)
3	C (A)	water	water		18.0	48	Chemie (HOH)

Sequence modifications

A: 411 - 686 (UniProt: Q05397)

PDB	External Database	Details
Met 383	-	initiating methionine
Ser 384	-	expression tag
Tyr 385	-	expression tag
Tyr 386	-	expression tag
His 387	-	expression tag
His 388	-	expression tag
His 389	-	expression tag
His 390	-	expression tag
His 391	-	expression tag
His 392	-	expression tag
Asp 393	-	expression tag
Tyr 394	-	expression tag
Asp 395	-	expression tag
Ile 396	-	expression tag
Pro 397	-	expression tag
Thr 398	-	expression tag
Thr 399	-	expression tag
Glu 400	-	expression tag
Asn 401	-	expression tag
Leu 402	-	expression tag
Tyr 403	-	expression tag
Phe 404	-	expression tag
Gln 405	-	expression tag
Gly 406	-	expression tag
Ala 407	-	expression tag
Met 408	-	expression tag
Gly 409	-	expression tag
Ser 410	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	35094.3
Non-Polymers*	Number of molecules	1
	Total formula weight	367.5
All*	Total formula weight	35461.8

*Water molecules are not included.