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Ligand · CA2

CA2 · (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid

CA2, (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid (C16 H22 O6, 310.3 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries). Every binding site with its residues within 4.5 Å, the…

Component
CA2
Formula
C16 H22 O6
Class
ligand
Structures
4
PDB entries
2

Binding sites

CA2 in 4 structures; the first of them:

  • 2BT4 · Type II Dehydroquinase inhibitor complex · CA2 A160 · binds PRO15, ASN16, LEU17, LEU19, LEU20, GLY21, ARG23, TYR28 and 12 more
  • 3N76 · Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in… · CA2 A147 · binds PRO11, ASN12, LEU13, ARG15, LEU16, ARG19, GLU20, TYR24 and 11 more
  • 2BT4 · Type II dehydroquinase inhibitor complex · CA2 A160 · binds PRO15, ASN16, LEU17, LEU19, LEU20, GLY21, ARG23, TYR28 and 12 more
  • 3N76 · Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in… · CA2 A147 · binds PRO11, ASN12, LEU13, ARG15, LEU16, ARG19, GLU20, TYR24 and 11 more

Residues it binds most

ARG 26, LEU 26, ASN 26, HIS 26, ILE 26, ALA 24, GLY 26, PRO 26, SER 26, THR 26 (residue and the binding sites it lines).

Found with

  • PO4 · Phosphate ion
  • GOL · Glycerol
  • TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol

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