4L1A

Crystallographic study of multi-drug resistant HIV-1 protease Lopinavir complex: mechanism of drug recognition and resistance

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	MDR769 HIV-1 protease	polymer	99	10769.6	1	UniProt (Q000H7)	Human immunodeficiency virus 1 (HIV-1)
2	B (B)	MDR769 HIV-1 protease	polymer	99	10771.6	1	UniProt (Q000H7)	Human immunodeficiency virus 1 (HIV-1)
3	C (A)	N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE	non-polymer		628.8	1	Chemie (AB1) PubChem (3817) PubChem (6850809) PubChem (17753816) PubChem (46930986) PubChem (44402181) PubChem (44585174) PubChem (45357371) PubChem (46782073) PubChem (66509096) PubChem (68490226) PubChem (92727) PubChem (70829193) PubChem (52987589) PubChem (6540554) PubChem (124349221) PubChem (59651326) PubChem (169442991) PubChem (60039264) PubChem (76968402) PubChem (86574898) PubChem (93971976) PubChem (124349222) PubChem (124349223) PubChem (129168894) PubChem (133109001) PubChem (155002926) PubChem (171370625)
4	D, E (A, B)	water	water		18.0	222	Chemie (HOH)

Sequence modifications

A: 1 - 99 (UniProt: Q000H7)

PDB	External Database	Details
Asn 25	Asp 25	variant
Glu 35	Asp 35	variant
Val 36	Ile 36	variant
Leu 46	Met 46	variant

B: 1 - 99 (UniProt: Q000H7)

PDB	External Database	Details
Asn 25	Asp 25	variant
Glu 35	Asp 35	variant
Val 36	Ile 36	variant
Leu 46	Met 46	variant
Thr 71	Val 71	variant

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	21541.2
Non-Polymers*	Number of molecules	1
	Total formula weight	628.8
All*	Total formula weight	22170.0

*Water molecules are not included.