5OM8

Crystal form 2 of Alpha1-antichymotrypsin variant DBS-II-allo: an allosterically modulated drug-binding serpin for doxorubicin

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	41986.5	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	4720.6	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	1	Chemie (CL)
4	A	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	A	NICKEL (II) ION	non-polymer		58.7	1	Chemie (NI)
6		water	water		18.0	148	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
Phe 194	Trp 217	engineered mutation
Tyr 215	Trp 238	engineered mutation
Gln 242	Glu 265	engineered mutation
Asn 244	Lys 267	engineered mutation
Ser 269	Leu 292	engineered mutation
Gln 270	Pro 293	engineered mutation
Ser 274	Lys 297	engineered mutation
Phe 276	Trp 299	engineered mutation
Phe 277	Arg 300	engineered mutation
Glu 278	Asp 301	engineered mutation
Arg 349	Ala 372	engineered mutation
Leu 355	Val 378	engineered mutation
Glu 356	Lys 379	engineered mutation
Val 357	Ile 380	engineered mutation
Leu 358	Thr 381	engineered mutation
Phe 359	Leu 382	engineered mutation
Gln 360	Leu 383	engineered mutation

B: 361 - 400 (UniProt: P01011)

PDB	External Database	Details
Gly 361	Ser 384	engineered mutation
Pro 362	Ala 385	engineered mutation
Asp 382	Pro 405	engineered mutation
Asn 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	46707.1
Non-Polymers*	Number of molecules	3
	Total formula weight	156.2
All*	Total formula weight	46863.3

*Water molecules are not included.