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4CGI

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)
3A, BACETATE IONnon-polymer59.02Chemie (ACT)
4A, B5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acidnon-polymer424.52Chemie (NZL)
5waterwater18.065Chemie (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 molecules10
Total formula weight1543.4
All*Total formula weight41632.8
*Water molecules are not included.

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PDB entries from 2024-06-12

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