Brand  (β version)

PDB ID: 4CED

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Ligands
Code Name Style Show Link
9NS (2s)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid PoSSuM
CL Chloride ion PoSSuM
GOL Glycerol PoSSuM
SO4 Sulfate ion PoSSuM
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Structure summary

Code : 4CED   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE
Title : Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Release Data : 2013-11-20
Compound :
mol_id molecule chains
1 INTEGRASE A,B
ec: 2.7.7.7
fragment: CATALYTIC DOMAIN, RESIDUES 50-212
mutation: YES
Source :
mol_id organism_scientific expression_system
1 HUMAN IMMUNODEFICIENCY VIRUS 1  (taxid:11676) ESCHERICHIA COLI  (taxid:511693)
strain: TYPE1
expression_system_strain: BL21
expression_system_vector_type: PLASMID
expression_system_vector: PET
Authors : Peat, T.S.
Keywords : TRANSFERASE, STRUCTURE BASED DRUG DESIGN
Exp. method : X-RAY DIFFRACTION ( 1.75 Å )
Citation :

Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.

Peat, T.S.,Dolezal, O.,Newman, J.  et al.
(2014)  J.Comput.Aided Mol.Des.  28 : 347

PubMed: 24532034
DOI: 10.1007/S10822-014-9721-7

Reaction

Chain : A, B
UniProt : Q76353 (Q76353_HV1)
Reaction: EC: Evidence:
Physiological Direction:
3'-end directed exonucleolytic cleavage of viral RNA-DNA hybrid. 3.1.13.2 ARBA:ARBA00000379
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Endohydrolysis of RNA in RNA/DNA hybrids. Three different cleavage modes: 1. sequence-specific internal cleavage of RNA. Human immunodeficiency virus type 1 and Moloney murine leukemia virus enzymes prefer to cleave the RNA strand one nucleotide away from the RNA-DNA junction. 2. RNA 5'-end directed cleavage 13-19 nucleotides from the RNA end. 3. DNA 3'-end directed cleavage 15-20 nucleotides away from the primer terminus. 3.1.26.13 ARBA:ARBA00023415
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Cofactor: Evidence: Note:
Mg(2+) ECO:0000256 | ARBA:ARBA00001946
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