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4CEQ

Interrogating HIV integrase for compounds that bind- a SAMPL challenge

Entity
Entity IDChain IDDescriptionTypeChain lengthFormula weightNumber of moleculesDB Name (Accession)Biological sourceDescriptive keywords
1A, BINTEGRASEpolymer18320044.72UniProt (Q76353)
Pfam (PF00665)
UniProt (by SIFTS) (P12497)
In PDB
HUMAN IMMUNODEFICIENCY VIRUS 1
2A, BSULFATE IONnon-polymer96.16Chemie (SO4)
3AACETATE IONnon-polymer59.01Chemie (ACT)
4A, BCHLORIDE IONnon-polymer35.52Chemie (CL)
5A, B(2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acidnon-polymer524.62Chemie (QCH)
6BDIMETHYL SULFOXIDEnon-polymer78.11Chemie (DMS)
7waterwater18.0166Chemie (HOH)
Sequence modifications
A, B: 50 - 212 (UniProt: Q76353)
PDBExternal DatabaseDetails
Met 30-expression tag
Gly 31-expression tag
Ser 32-expression tag
Ser 33-expression tag
His 34-expression tag
His 35-expression tag
His 36-expression tag
His 37-expression tag
His 38-expression tag
His 39-expression tag
Ser 40-expression tag
Ser 41-expression tag
Gly 42-expression tag
Leu 43-expression tag
Val 44-expression tag
Pro 45-expression tag
Arg 46-expression tag
Gly 47-expression tag
Ser 48-expression tag
His 49-expression tag
Ser 56Cys 56engineered mutation
Asp 139Phe 139engineered mutation
His 185Phe 185engineered mutation
Sequence viewer
Contents of the asymmetric unit
PolymersNumber of chains2
Total formula weight40089.3
Non-Polymers*Number of molecules12
Total formula weight1833.7
All*Total formula weight41923.0
*Water molecules are not included.

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PDB entries from 2024-06-12

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