6HGM

Crystal structure of Alpha1-antichymotrypsin variant NewBG-III-allo: an allosterically controlled new binding globulin with an unprecedentedly high ligand release efficacy

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Alpha-1-antichymotrypsin	polymer	369	41983.6	1	UniProt (P01011) Pfam (PF00079) In PDB	Homo sapiens (Human)	ACT,Cell growth-inhibiting gene 24/25 protein,Serpin A3
2	B	Alpha-1-antichymotrypsin	polymer	40	4748.6	1	UniProt (P01011) In PDB	Homo sapiens (Human)	ACT,Cell growth-inhibiting gene 24/25 protein,Serpin A3
3	A	CHLORIDE ION	non-polymer		35.5	3	Chemie (CL)
4	A	CALCIUM ION	non-polymer		40.1	3	Chemie (CA)
5	A	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
6		water	water		18.0	413	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
Val 55	Leu 78	engineered mutation
Gln 242	Glu 265	engineered mutation
Asn 244	Lys 267	engineered mutation
Val 251	Ala 274	engineered mutation
Phe 252	Leu 275	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
Arg 349	Ala 372	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	46732.2
Non-Polymers*	Number of molecules	8
	Total formula weight	350.7
All*	Total formula weight	47082.9

*Water molecules are not included.