2YKN

Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	REVERSE TRANSCRIPTASE/RIBONUCLEASE H	polymer	562	64790.2	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) Pfam (PF00075)	HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 BH10	EXORIBONUCLEASE H, P66RT
2	B (B)	REVERSE TRANSCRIPTASE/RIBONUCLEASE H	polymer	428	50039.5	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815)	HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 BH10	EXORIBONUCLEASE H, P66RT
3	C (A)	2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE	non-polymer		293.3	1	Chemie (YKN)
4	D (A)	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
5	E, F (A, B)	water	water		18.0	276	Chemie (HOH)

Sequence modifications

A: 1 - 557 (UniProt: P03366)

PDB	External Database	Details
His 558	-	expression tag
His 559	-	expression tag
His 560	-	expression tag
His 561	-	expression tag
His 562	-	expression tag
Ser 57	Asn 656	conflict
Leu 227	Phe 826	engineered mutation
Gln 478	Glu 1077	engineered mutation

B: 1 - 428 (UniProt: P03366)

PDB	External Database	Details
Ser 280	Cys 879	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	114829.7
Non-Polymers*	Number of molecules	2
	Total formula weight	333.4
All*	Total formula weight	115163.1

*Water molecules are not included.