7LO6

Structure of CD4 mimetic BNM-III-170 in complex with BG505 SOSIP.664 HIV-1 Env trimer and 17b Fab

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C, E	Envelope glycoprotein BG505 SOSIP.664 gp120	polymer	479	53864.1	3	UniProt (Q2N0S6) Pfam (PF00516) In PDB	Human immunodeficiency virus 1	Env polyprotein
2	B, D, F	HIV-1 Envelope Glycoprotein BG505 SOSIP.664 gp41	polymer	153	17146.5	3	UniProt (Q2N0S6) Pfam (PF00517) In PDB	Human immunodeficiency virus 1 (HIV-1)
3	G, I, K	17b Fab Light Chain	polymer	214	23399.9	3		Homo sapiens
4	H, J, L	17b Fab Heavy Chain	polymer	239	25748.8	3		Homo sapiens
5	M, O, Q, R, T...	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	7	In PDB GlyTouCan (G42666HT)
6	N	alpha-D-mannopyranose-(1-6)-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	1	In PDB GlyTouCan (G77367MI)
7	P	alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[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		1073.0	1	In PDB GlyTouCan (G56014GC)
8	S	alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-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		1235.1	1	In PDB GlyTouCan (G07617FP)
9	A, C, D, E, F	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	27	Chemie (NAG)
10	A, C, E	~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide	non-polymer		446.9	3	Chemie (5VG)

Sequence modifications

A, C, E: 33 - 513 (UniProt: Q2N0S6)

PDB	External Database	Details
Asn 332	Thr 330	engineered mutation
Cys 501	Ala 498	engineered mutation
Arg 509	Glu 506	engineered mutation
Arg 510	Lys 507	engineered mutation
Arg 511	-	insertion
Arg 512	-	insertion

B, D, F: 512 - 664 (UniProt: Q2N0S6)

PDB	External Database	Details
Pro 559	Ile 556	engineered mutation
Cys 605	Thr 602	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	12
	Total formula weight	360477.7
Branched	Number of molecules	10
	Total formula weight	6189.7
Non-Polymers*	Number of molecules	30
	Total formula weight	7313.3
All*	Total formula weight	373980.7

*Water molecules are not included.