6G95

Crystal structure of Ebolavirus glycoprotein in complex with thioridazine

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Envelope glycoprotein	polymer	330	36302.7	1	UniProt (Q05320) Pfam (PF01611) In PDB	Zaire ebolavirus (strain Mayinga-76) (ZEBOV)	GP1,2,GP
2	B	Envelope glycoprotein	polymer	168	18922.3	1	UniProt (Q05320) Pfam (PF22307) In PDB	Zaire ebolavirus (strain Mayinga-76) (ZEBOV)	GP1,2,GP
3	C	alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		748.7	1	In PDB GlyTouCan (G22573RC)
4	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	4	Chemie (NAG)
5	A, B	GLYCEROL	non-polymer		92.1	4	Chemie (GOL)
6	A, B	DIMETHYL SULFOXIDE	non-polymer		78.1	3	Chemie (DMS)
7	B	10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine	non-polymer		370.6	1	Chemie (RTZ)
8		water	water		18.0	94	Chemie (HOH)

Sequence modifications

A: 32 - 311 (UniProt: Q05320)

PDB	External Database	Details
Glu 28	-	expression tag
Thr 29	-	expression tag
Gly 30	-	expression tag
Arg 31	-	expression tag
Ala 42	Thr 42	engineered mutation
Unk 471	-	expression tag
Unk 472	-	expression tag
Unk 473	-	expression tag
Unk 474	-	expression tag
Unk 475	-	expression tag
Unk 476	-	expression tag
Unk 477	-	expression tag
Ser 478	-	expression tag
Thr 479	-	expression tag
His 480	-	expression tag
His 481	-	expression tag
Gln 482	-	expression tag
Asp 483	-	expression tag
Thr 484	-	expression tag
Gly 485	-	expression tag
Glu 486	-	expression tag
Glu 487	-	expression tag
Ser 488	-	expression tag
Ala 489	-	expression tag
Ser 490	-	expression tag
Ser 491	-	expression tag
Gly 492	-	expression tag
Lys 493	-	expression tag
Leu 494	-	expression tag
Gly 495	-	expression tag
Leu 496	-	expression tag
Ile 497	-	expression tag
Thr 498	-	expression tag
Asn 499	-	expression tag
Thr 500	-	expression tag
Ile 501	-	expression tag
Ala 502	-	expression tag
Gly 503	-	expression tag
Val 504	-	expression tag
Ala 505	-	expression tag
Gly 506	-	expression tag
Leu 507	-	expression tag
Ile 508	-	expression tag
Thr 509	-	expression tag
Gly 510	-	expression tag
Gly 511	-	expression tag
Arg 512	-	expression tag
Arg 513	-	expression tag
Thr 514	-	expression tag
Arg 515	-	expression tag
Arg 516	-	expression tag

B: 502 - 632 (UniProt: Q05320)

PDB	External Database	Details
Ala 613	His 613	engineered mutation
Gly 633	-	expression tag
Ser 634	-	expression tag
Gly 635	-	expression tag
Tyr 636	-	expression tag
Ile 637	-	expression tag
Pro 638	-	expression tag
Glu 639	-	expression tag
Ala 640	-	expression tag
Pro 641	-	expression tag
Arg 642	-	expression tag
Asp 643	-	expression tag
Gly 644	-	expression tag
Gln 645	-	expression tag
Ala 646	-	expression tag
Tyr 647	-	expression tag
Val 648	-	expression tag
Arg 649	-	expression tag
Lys 650	-	expression tag
Asp 651	-	expression tag
Gly 652	-	expression tag
Glu 653	-	expression tag
Trp 654	-	expression tag
Val 655	-	expression tag
Leu 656	-	expression tag
Leu 657	-	expression tag
Ser 658	-	expression tag
Thr 659	-	expression tag
Phe 660	-	expression tag
Leu 661	-	expression tag
Gly 662	-	expression tag
Thr 663	-	expression tag
His 664	-	expression tag
His 665	-	expression tag
His 666	-	expression tag
His 667	-	expression tag
His 668	-	expression tag
His 669	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	55225.0
Branched	Number of molecules	1
	Total formula weight	748.7
Non-Polymers*	Number of molecules	12
	Total formula weight	1858.2
All*	Total formula weight	57831.9

*Water molecules are not included.