4DKU

Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-09027

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	HIV-1 gp120 core	polymer	353	39160.4	2	UniProt (Q0ED31) UniProt (by SIFTS) (A0A0M3KKW9)	Human immunodeficiency virus 1
2	C, D, E, F, G... (A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	19	Chemie (NAG)
3	M, X (A, B)	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	2	Chemie (EPE)
4	N, Y (A, B)	N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide	non-polymer		422.9	2	Chemie (0KU)
5	AA, Z (B, A)	water	water		18.0	101	Chemie (HOH)

Sequence modifications

A, B: 44 - 123 (UniProt: Q0ED31)
A, B: 199 - 301 (UniProt: Q0ED31)

PDB	External Database	Details
Gly 124	-	linker
Gly 198	-	linker

A, B: 324 - 492 (UniProt: Q0ED31)

PDB	External Database	Details
Gly 318	-	linker
Gly 319	-	linker
Ser 320	-	linker
Gly 321	-	linker
Ser 322	-	linker
Gly 323	-	linker
Ser 375	His 375	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	78320.7
Non-Polymers*	Number of molecules	23
	Total formula weight	5525.4
All*	Total formula weight	83846.2

*Water molecules are not included.