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Ligand · HW1

HW1 · 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine

HW1, 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine (C22 H33 N5 O, 383.5 g/mol), in the MolNFT structures on GenesisL1: bound in 10 records (5 PDB entries). Every binding site…

Component
HW1
Formula
C22 H33 N5 O
Class
ligand
Structures
10
PDB entries
5

Binding sites

HW1 in 10 structures; the first of them:

  • 4CWY · Structure of bovine endothelial nitric oxide synthase heme domain in complex with… · HW1 A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, ASN340, MET341, PHE355 and 8 more
  • 4CX2 · Structure of bovine endothelial nitric oxide synthase heme domain in complex with… · HW1 A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, ASN340, MET341, PHE355 and 8 more
  • 4EUX · Structure of neuronal nitric oxide synthase heme domain in complex with… · HW1 A803 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 8 more
  • 4UG8 · Structure of Bacillus subtilis Nitric Oxide Synthase in complex with… · HW1 A904 · binds HIS128, PRO216, ILE218, ASP220, MET221, PHE235, ASN236, GLY237 and 6 more
  • 4UGW · Structure of Y357F Bacillus subtilis Nitric Oxide Synthase in complex with… · HW1 A904 · binds ARG65, HIS128, GLN129, PRO216, ILE218, PHE235, ASN236, GLY237 and 6 more
  • 4CWY · Structure of bovine endothelial nitric oxide synthase heme domain in complex with… · HW1 A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, ASN340, MET341, PHE355 and 8 more
  • 4CX2 · Structure of bovine endothelial nitric oxide synthase heme domain in complex with… · HW1 A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, ASN340, MET341, PHE355 and 8 more
  • 4EUX · Structure of neuronal nitric oxide synthase heme domain in complex with… · HW1 A803 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 8 more
  • 4UG8 · Structure of bacillus subtilis nitric oxide synthase in complex with… · HW1 A904 · binds HIS128, PRO216, ILE218, ASP220, MET221, PHE235, ASN236, GLY237 and 6 more
  • 4UGW · Structure of Y357F bacillus subtilis nitric oxide synthase in complex with… · HW1 A904 · binds ARG65, HIS128, GLN129, PRO216, ILE218, PHE235, ASN236, GLY237 and 6 more

Residues it binds most

TRP 16, MET 16, TYR 16, VAL 12, PHE 16, GLU 16, GLY 16, PRO 16, GLN 14, ASN 12 (residue and the binding sites it lines).

Found with

  • HEM · Protoporphyrin IX containing Fe
  • H4B · 5,6,7,8-tetrahydrobiopterin
  • ZN · Zinc ion
  • ACT · Acetate ion
  • CL · Chloride ion
  • GOL · Glycerol
  • H2B · 2-amino-6-(1,2-dihydroxy-propyl)-7,8-dihydro-6H-pteridin-4-one

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