6BOJ

Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN5004

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	cAMP-specific 3',5'-cyclic phosphodiesterase 4D	polymer	370	42593.1	4	UniProt (Q08499) UniProt (Q07343) Pfam (PF00233)	Homo sapiens (Human)	DPDE3,PDE43
2	E, H, J, O, T... (A, B, C, D)	ZINC ION	non-polymer		65.4	6	Chemie (ZN)
3	F, K, P, U (A, B, C, D)	MAGNESIUM ION	non-polymer		24.3	4	Chemie (MG)
4	G, L, Q, V (A, B, C, D)	2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide	non-polymer		365.9	4	Chemie (E31)
5	I, M, R, X (A, B, C, D)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
6	N, S (B, C)	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	2	Chemie (MPD)
7	AA, BA, Y, Z (C, D, A, B)	water	water		18.0	1132	Chemie (HOH)

Sequence modifications

A, B, C, D: 244 - 578 (UniProt: Q08499)

PDB	External Database	Details
Met 243	-	initiating methionine

A, B, C, D: 579 - 592 (UniProt: Q07343)

PDB	External Database	Details
Ala 579	Ser 659	engineered mutation
Ala 581	Ser 661	engineered mutation
Ser 591	Cys 671	engineered mutation

A, B, C, D: 593 - 606 (UniProt: Q08499)

PDB	External Database	Details
Glu 607	-	expression tag
Asn 608	-	expression tag
Leu 609	-	expression tag
Tyr 610	-	expression tag
Phe 611	-	expression tag
Gln 612	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	170372.2
Non-Polymers*	Number of molecules	20
	Total formula weight	2331.3
All*	Total formula weight	172703.5

*Water molecules are not included.