4IFV

Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Exoribonuclease H, p66 RT	polymer	557	63989.2	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) Pfam (PF00075)	Human immunodeficiency virus type 1 (HIV-1)	Reverse transcriptase/ribonuclease H
2	B (B)	Gag-Pol polyprotein	polymer	429	50096.5	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815)	Human immunodeficiency virus type 1 (HIV-1)	Pr160Gag-Pol, Matrix protein p17, MA, Capsid protein p24, CA, Spacer peptide p2, Nucleocapsid protein p7, NC, Transframe peptide, TF, p6-pol, p6*, Protease, PR, Retropepsin, Reverse transcriptase/ribonuclease H, Exoribonuclease H, p66 RT, p51 RT, p15, Integrase, IN
3	C (A)	4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile	non-polymer		366.4	1	Chemie (T27)
4	D, J (A, B)	[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol	non-polymer		206.2	2	Chemie (FMQ)
5	E, F, G, H, K... (A, B)	DIMETHYL SULFOXIDE	non-polymer		78.1	11	Chemie (DMS)
6	I (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
7	R, S (A, B)	water	water		18.0	616	Chemie (HOH)

Sequence modifications

A: 1 - 555 (UniProt: P03366)

PDB	External Database	Details
Met -1	-	expression tag
Val 0	-	expression tag
Ala 172	Lys 771	engineered mutation
Ala 173	Lys 772	engineered mutation
Ser 280	Cys 879	engineered mutation

B: 1 - 428 (UniProt: P03366)

PDB	External Database	Details
Gly 0	-	expression tag
Ser 280	Cys 879	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	114085.8
Non-Polymers*	Number of molecules	15
	Total formula weight	1662.6
All*	Total formula weight	115748.4

*Water molecules are not included.