7V0I

Crystal structure of a CelR catalytic domain active site mutant with bound cellohexaose substrate

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	Glucanase	polymer	471	53378.3	3	UniProt (A3DCY5) Pfam (PF00759) In PDB	Acetivibrio thermocellus
2	F, D, E	beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose	branched		990.9	3	In PDB GlyTouCan (G09454VW)
3	A, B, C	CALCIUM ION	non-polymer		40.1	3	Chemie (CA)
4		water	water		18.0	658	Chemie (HOH)

Sequence modifications

A, B, C: 19 - 472 (UniProt: A3DCY5)

PDB	External Database	Details
Met 18	-	initiating methionine
Gln 439	Glu 448	conflict
Asn 473	-	expression tag
Leu 474	-	expression tag
Tyr 475	-	expression tag
Phe 476	-	expression tag
Gln 477	-	expression tag
Ser 478	-	expression tag
Gly 479	-	expression tag
Ser 480	-	expression tag
His 481	-	expression tag
His 482	-	expression tag
His 483	-	expression tag
His 484	-	expression tag
His 485	-	expression tag
His 486	-	expression tag
His 487	-	expression tag
His 488	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	160134.8
Branched	Number of molecules	3
	Total formula weight	2972.6
Non-Polymers*	Number of molecules	3
	Total formula weight	120.2
All*	Total formula weight	163227.7

*Water molecules are not included.