4B9D

Crystal Structure of Human NIMA-related Kinase 1 (NEK1) with inhibitor.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	SERINE/THREONINE-PROTEIN KINASE NEK1	polymer	350	39912.1	2	UniProt (Q96PY6) Pfam (PF00069)	HOMO SAPIENS (HUMAN)	NIMA-RELATED KINASE 1, NEVER IN MITOSIS A-RELATED KINASE 1, NIMA-RELATED PROTEIN KINASE 1, RENAL CARCINOMA ANTIGEN NY-REN-55
2	C, F (A, B)	[4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE	non-polymer		328.3	2	Chemie (CK7)
3	D, E, G (A, B)	CHLORIDE ION	non-polymer		35.5	3	Chemie (CL)
4	H (B)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	I, J (A, B)	water	water		18.0	234	Chemie (HOH)

Sequence modifications

A, B: 1 - 328 (UniProt: Q96PY6)

PDB	External Database	Details
Met -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
Ser -14	-	expression tag
Ser -13	-	expression tag
Gly -12	-	expression tag
Val -11	-	expression tag
Asp -10	-	expression tag
Leu -9	-	expression tag
Gly -8	-	expression tag
Thr -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Ser 0	-	expression tag
Ala 162	Thr 162	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	79824.1
Non-Polymers*	Number of molecules	6
	Total formula weight	825.1
All*	Total formula weight	80649.3

*Water molecules are not included.