29OO

Putative Polyurethane Degrading Esterase in 2,6-TDI Polypropylene Glycol bound state

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)	Carboxylic ester hydrolase	polymer	530	58791.5	1	UniProt (A0A9Q3ZCR3)	Alloalcanivorax xenomutans
2	B (B)	GLU-ASN-LEU-TYR-PHE-GLN	polymer	6	812.9	1		Alloalcanivorax xenomutans
3	C (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL) PubChem (753)
4	D (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	E (A)	[(2~{R})-1-methoxypropan-2-yl] ~{N}-[3-[[(2~{R})-1-methoxypropan-2-yl]oxycarbonylamino]-2-methyl-phenyl]carbamate	non-polymer		354.4	1	Chemie (A1J34)
6	F, G (A, B)	water	water		18.0	454	Chemie (HOH)

Sequence modifications

A: 3 - 506 (UniProt: A0A9Q3ZCR3)

PDB	External Database	Details
Met 1	-	initiating methionine
Ala 2	-	expression tag
Cys 38	His 37	conflict
Asp 89	Gly 88	conflict
Ala 229	Thr 228	conflict
Thr 472	Ala 471	conflict
Gly 475	Ser 474	conflict
Thr 490	Ala 489	conflict
Glu 491	Ala 490	conflict
Gln 495	Glu 494	conflict
Glu 496	Gln 495	conflict
Arg 503	Val 502	conflict
Arg 507	-	expression tag
Pro 508	-	expression tag
Glu 509	-	expression tag
Thr 510	-	expression tag
Ala 511	-	expression tag
Lys 512	-	expression tag
Ser 513	-	expression tag
Ser 514	-	expression tag
Gly 515	-	expression tag
Glu 516	-	expression tag
Asn 517	-	expression tag
Leu 518	-	expression tag
Tyr 519	-	expression tag
Phe 520	-	expression tag
Gln 521	-	expression tag
Gly 522	-	expression tag
His 523	-	expression tag
His 524	-	expression tag
His 525	-	expression tag
His 526	-	expression tag
His 527	-	expression tag
His 528	-	expression tag
His 529	-	expression tag
His 530	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	59604.4
Non-Polymers*	Number of molecules	3
	Total formula weight	508.6
All*	Total formula weight	60113.0

*Water molecules are not included.