7MU7

Ask1 bound to compound 3

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Mitogen-activated protein kinase kinase kinase 5	polymer	334	37518.5	2	UniProt (Q99683) Pfam (PF00069) In PDB	Homo sapiens (Human)	Apoptosis signal-regulating kinase 1,ASK-1,MAPK/ERK kinase kinase 5,MEK kinase 5,MEKK 5
2	A	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
3	A, B	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
4	A, B	3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide	non-polymer		405.4	2	Chemie (RFG)
5		water	water		18.0	60	Chemie (HOH)

Sequence modifications

A, B: 660 - 977 (UniProt: Q99683)

PDB	External Database	Details
Met 644	-	initiating methionine
Asp 645	-	expression tag
Tyr 646	-	expression tag
Lys 647	-	expression tag
Asp 648	-	expression tag
Asp 649	-	expression tag
Asp 650	-	expression tag
Asp 651	-	expression tag
Lys 652	-	expression tag
Glu 653	-	expression tag
Asn 654	-	expression tag
Leu 655	-	expression tag
Tyr 656	-	expression tag
Phe 657	-	expression tag
Gln 658	-	expression tag
Gly 659	-	expression tag
Glu 838	Thr 838	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	75036.9
Non-Polymers*	Number of molecules	6
	Total formula weight	1075.2
All*	Total formula weight	76112.1

*Water molecules are not included.