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Ligand · AV1

AV1 · [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate

AV1, [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (C15 H22 Br N5 O13 P2, 622.2 g/mol), in the MolNFT structures on…

Component
AV1
Formula
C15 H22 Br N5 O13 P2
Class
ligand
Structures
4
PDB entries
2

Binding sites

AV1 in 4 structures; the first of them:

  • 3ZWX · Crystal structure of ADP-ribosyl cyclase complexed with 8-bromo-ADP- ribose · AV1 A1682 · binds PHE76, TRP77, SER78, GLY79, VAL80, TYR81, LEU97, GLU98 and 9 more
  • 3ZWY · Crystal structure of ADP-ribosyl cyclase complexed with 8-bromo-ADP- ribose and cyclic… · AV1 A1682 · binds PHE76, TRP77, SER78, GLY79, TYR81, LEU97, GLU98, ASN107 and 9 more
  • 3ZWX · Crystal structure of ADP-ribosyl cyclase complexed with 8- bromo-ADP-ribose · AV1 A1682 · binds PHE76, TRP77, SER78, GLY79, VAL80, TYR81, LEU97, GLU98 and 9 more
  • 3ZWY · Crystal structure of ADP-ribosyl cyclase complexed with 8- bromo-ADP-ribose and cyclic… · AV1 A1682 · binds PHE76, TRP77, SER78, GLY79, TYR81, LEU97, GLU98, ASN107 and 9 more

Residues it binds most

SER 30, PHE 30, TYR 30, GLU 30, TRP 30, ARG 30, ASN 30, GLY 30, LEU 30, VAL 14 (residue and the binding sites it lines).

Found with

  • CV1 · (2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14, 15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13, 16^.0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolate 8,10-dioxide
  • CL · Chloride ion

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