2WPA

Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	CELL DIVISION PROTEIN KINASE 2	polymer	309	35251.9	2	UniProt (P24941) Pfam (PF00069)	HOMO SAPIENS (HUMAN)	P33 PROTEIN KINASE
2	B, D (B, D)	CYCLIN A2	polymer	265	30279.0	2	UniProt (P20248) Pfam (PF00134) Pfam (PF02984)	HOMO SAPIENS (HUMAN)	CYCLIN-A
3	E, H (A, D)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
4	F, G (A, C)	N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUTANAMIDE	non-polymer		361.5	2	Chemie (889)
5	I, J, K, L (A, B, C, D)	water	water		18.0	225	Chemie (HOH)

Sequence modifications

A, C: -4 - 0 (PDB: 2WPA)
A, C: 299 - 304 (PDB: 2WPA)
A, C: 1 - 298 (UniProt: P24941)
B, D: 168 - 172 (PDB: 2WPA)
B, D: 173 - 432 (UniProt: P20248)

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	131061.7
Non-Polymers*	Number of molecules	4
	Total formula weight	915.1
All*	Total formula weight	131976.8

*Water molecules are not included.