6HGF

Crystal structure of Alpha1-antichymotrypsin variant NewBG-II: a new binding globulin in complex with cortisol

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Alpha-1-antichymotrypsin	polymer	369	41849.4	1	UniProt (P01011) Pfam (PF00079)	Homo sapiens (Human)	ACT,Cell growth-inhibiting gene 24/25 protein,Serpin A3
2	B (B)	Alpha-1-antichymotrypsin	polymer	40	4748.6	1	UniProt (P01011)	Homo sapiens (Human)	ACT,Cell growth-inhibiting gene 24/25 protein,Serpin A3
3	C, E (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
4	D (B)	(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione	non-polymer		362.5	1	Chemie (HCY)
5	F, G (A, B)	water	water		18.0	482	Chemie (HOH)

Sequence modifications

A: 3 - 360 (UniProt: P01011)

PDB	External Database	Details
Met -8	-	initiating methionine
Lys -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
Met 0	-	expression tag
Lys 1	-	expression tag
Gln 2	-	expression tag
Arg 24	Leu 47	engineered mutation
Gln 242	Glu 265	engineered mutation
Asn 244	Lys 267	engineered mutation
Ser 269	Leu 292	engineered mutation
Arg 270	Pro 293	engineered mutation
Ala 274	Lys 297	engineered mutation
Gly 277	Arg 300	engineered mutation

B: 361 - 400 (UniProt: P01011)

PDB	External Database	Details
Asp 382	Pro 405	engineered mutation
His 383	Thr 406	engineered mutation
Phe 384	Asp 407	engineered mutation
Trp 386	Gln 409	engineered mutation
Ser 387	Asn 410	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	46598.1
Non-Polymers*	Number of molecules	3
	Total formula weight	486.6
All*	Total formula weight	47084.7

*Water molecules are not included.