9C9O

M. tuberculosis PKS13 acyltransferase (AT) domain in complex with SuFEx inhibitor CMX410 - reaction product

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Polyketide synthase Pks13	polymer	512	55527.4	1	UniProt (I6X8D2) Pfam (PF00698)	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
2	B, C (B, C)	Polyketide synthase Pks13	polymer	512	55546.4	2	UniProt (I6X8D2) Pfam (PF00698)	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
3	D, E, F, G, H... (D, E, F, G, H...)	beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose	branched		342.3	7	In PDB BIRD (PRD_900003)
4	K, L, P, Q (A, B)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
5	M, N (A)	PENTAETHYLENE GLYCOL	non-polymer		238.3	2	Chemie (1PE)
6	O (A)	4-({2,6-difluoro-4-[3-(methanesulfonamido)-1H-1,2,4-triazol-1-yl]phenyl}methoxy)phenyl hydrogen sulfate	non-polymer		476.4	1	Chemie (A1AVL)
7	R, S, T (A, B, C)	water	water		18.0	444	Chemie (HOH)

Sequence modifications

A: 576 - 1063 (UniProt: I6X8D2)

PDB	External Database	Details
Met 552	-	initiating methionine
His 553	-	expression tag
His 554	-	expression tag
His 555	-	expression tag
His 556	-	expression tag
His 557	-	expression tag
His 558	-	expression tag
Ser 559	-	expression tag
Ser 560	-	expression tag
Gly 561	-	expression tag
Val 562	-	expression tag
Asp 563	-	expression tag
Leu 564	-	expression tag
Gly 565	-	expression tag
Thr 566	-	expression tag
Glu 567	-	expression tag
Asn 568	-	expression tag
Leu 569	-	expression tag
Tyr 570	-	expression tag
Phe 571	-	expression tag
Gln 572	-	expression tag
Ser 573	-	expression tag
Asn 574	-	expression tag
Ala 575	-	expression tag
A1ato 801	Ser 801	conflict

B, C: 576 - 1063 (UniProt: I6X8D2)

PDB	External Database	Details
Met 552	-	initiating methionine
His 553	-	expression tag
His 554	-	expression tag
His 555	-	expression tag
His 556	-	expression tag
His 557	-	expression tag
His 558	-	expression tag
Ser 559	-	expression tag
Ser 560	-	expression tag
Gly 561	-	expression tag
Val 562	-	expression tag
Asp 563	-	expression tag
Leu 564	-	expression tag
Gly 565	-	expression tag
Thr 566	-	expression tag
Glu 567	-	expression tag
Asn 568	-	expression tag
Leu 569	-	expression tag
Tyr 570	-	expression tag
Phe 571	-	expression tag
Gln 572	-	expression tag
Ser 573	-	expression tag
Asn 574	-	expression tag
Ala 575	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	166620.3
Branched	Number of molecules	7
	Total formula weight	2396.1
Non-Polymers*	Number of molecules	7
	Total formula weight	1337.2
All*	Total formula weight	170353.6

*Water molecules are not included.