5NJI

Structure of the dehydratase domain of PpsC from Mycobacterium tuberculosis in complex with C12:1-CoA

Replaces:  5CF7

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Phthiocerol/phenolphthiocerol synthesis polyketide synthase type I PpsC	polymer	322	34311.3	1	UniProt (Q7TXL8) Pfam (PF21089) Pfam (PF14765) UniProt (by SIFTS) (P96202)	Mycobacterium tuberculosis	Beta-ketoacyl-acyl-carrier-protein synthase I
2	B (A)	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{E})-dodec-2-enethioate	non-polymer		947.8	1	Chemie (8Z2)
3	C (A)	water	water		18.0	292	Chemie (HOH)

Sequence modifications

A: 921 - 1217 (UniProt: Q7TXL8)

PDB	External Database	Details
Met 900	-	initiating methionine
Gly 901	-	expression tag
Ser 902	-	expression tag
Ser 903	-	expression tag
His 904	-	expression tag
His 905	-	expression tag
His 906	-	expression tag
His 907	-	expression tag
His 908	-	expression tag
His 909	-	expression tag
Ser 910	-	expression tag
Ser 911	-	expression tag
Gly 912	-	expression tag
Leu 913	-	expression tag
Val 914	-	expression tag
Pro 915	-	expression tag
Arg 916	-	expression tag
Gly 917	-	expression tag
Ser 918	-	expression tag
His 919	-	expression tag
Met 920	-	expression tag
Phe 959	His 959	engineered mutation
Thr 1218	-	expression tag
Ser 1219	-	expression tag
Gly 1220	-	expression tag
Ser 1221	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	34311.3
Non-Polymers*	Number of molecules	1
	Total formula weight	947.8
All*	Total formula weight	35259.2

*Water molecules are not included.