4RZ8

Crystal structure of HIV-1 gp120 core in complex with NBD-11021, a small molecule CD4-antagonist

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	Envelope glycoprotein gp120	polymer	353	39160.4	4	UniProt (Q0ED31) Pfam (PF00516) UniProt (by SIFTS) (A0A0M3KKW9)	Human immunodeficiency virus 1
2	AA, BA, CA, DA, E... (C, A, D, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	40	Chemie (NAG)
3	LA, N, Y, YA (C, A, B, D)	5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide	non-polymer		445.0	4	Chemie (3ZM)
4	MA, O, Z, ZA (C, A, B, D)	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	4	Chemie (EPE)
5	AB, BB, CB, DB (A, B, C, D)	water	water		18.0	692	Chemie (HOH)

Sequence modifications

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

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

A, B, C, D: 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	4
	Total formula weight	156641.5
Non-Polymers*	Number of molecules	48
	Total formula weight	11581.5
All*	Total formula weight	168222.9

*Water molecules are not included.