6X5C

Asymmetric model of CD4-bound B41 HIV-1 Env SOSIP in complex with small molecule GO52

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, D, E	Envelope glycoprotein gp160	polymer	524	58872.9	3	UniProt (B3UES2) Pfam (PF00516) In PDB	Human immunodeficiency virus 1 (HIV-1)	Env polyprotein
2	B, F, G	Envelope glycoprotein gp41	polymer	153	17357.8	3	UniProt (B3UEZ6) Pfam (PF00517) In PDB	Human immunodeficiency virus 1 (HIV-1)
3	C, I, J	T-cell surface glycoprotein CD4	polymer	208	23039.2	3	UniProt (P01730) Pfam (PF00047) Pfam (PF05790) In PDB	Homo sapiens (Human)	T-cell surface antigen T4/Leu-3
4	H, K, M	alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		910.8	3	In PDB GlyTouCan (G42227JK)
5	L	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
6	D, E, A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	23	Chemie (NAG)
7	F, G, B	N-(4'-methyl[1,1'-biphenyl]-4-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide	non-polymer		336.4	3	Chemie (UOV)

Sequence modifications

A, D, E: 31 - 513 (UniProt: B3UES2)

PDB	External Database	Details
Met -4	-	initiating methionine
Asp -3	-	expression tag
Ala -2	-	expression tag
Met -1	-	expression tag
Lys 0	-	expression tag
Arg 1	-	expression tag
Gly 2	-	expression tag
Leu 3	-	expression tag
Cys 4	-	expression tag
Cys 5	-	expression tag
Val 6	-	expression tag
Leu 7	-	expression tag
Leu 8	-	expression tag
Leu 9	-	expression tag
Cys 10	-	expression tag
Gly 11	-	expression tag
Ala 12	-	expression tag
Val 13	-	expression tag
Phe 14	-	expression tag
Val 15	-	expression tag
Ser 16	-	expression tag
Pro 17	-	expression tag
Ser 18	-	expression tag
Gln 19	-	expression tag
Glu 20	-	expression tag
Ile 21	-	expression tag
His 22	-	expression tag
Ala 23	-	expression tag
Arg 24	-	expression tag
Phe 25	-	expression tag
Arg 26	-	expression tag
Arg 27	-	expression tag
Gly 28	-	expression tag
Ala 29	-	expression tag
Arg 30	-	expression tag
Cys 501	Ala 505	engineered mutation
Arg 509	Glu 513	engineered mutation
Arg 510	Lys 514	engineered mutation
Arg 512	Ala 516	engineered mutation
Arg 513	Val 517	engineered mutation

B, F, G: 512 - 664 (UniProt: B3UEZ6)

PDB	External Database	Details
Pro 559	Ile 563	engineered mutation
Cys 605	Thr 609	engineered mutation

C, I, J: 0 - 178 (UniProt: P01730)

PDB	External Database	Details
Met -19	-	initiating methionine
Glu -18	-	expression tag
Thr -17	-	expression tag
Asp -16	-	expression tag
Thr -15	-	expression tag
Leu -14	-	expression tag
Leu -13	-	expression tag
Leu -12	-	expression tag
Trp -11	-	expression tag
Val -10	-	expression tag
Leu -9	-	expression tag
Leu -8	-	expression tag
Leu -7	-	expression tag
Trp -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Gly -3	-	expression tag
Ser -2	-	expression tag
Thr -1	-	expression tag
Gly 179	-	expression tag
Gly 180	-	expression tag
Ser 181	-	expression tag
Gly 182	-	expression tag
His 183	-	expression tag
His 184	-	expression tag
His 185	-	expression tag
His 186	-	expression tag
His 187	-	expression tag
His 188	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	9
	Total formula weight	297809.7
Branched	Number of molecules	4
	Total formula weight	3156.9
Non-Polymers*	Number of molecules	26
	Total formula weight	6097.1
All*	Total formula weight	307063.6

*Water molecules are not included.