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Ligand · HW8

HW8 · 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine

HW8, 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine (C21 H30 N4 O, 354.5 g/mol), in the MolNFT structures on GenesisL1: bound in 8 records (4 PDB entries). Every binding site with its residues…

Component
HW8
Formula
C21 H30 N4 O
Class
ligand
Structures
8
PDB entries
4

Binding sites

HW8 in 8 structures; the first of them:

  • 3UFU · Structure of rat nitric oxide synthase heme domain in complex with… · HW8 A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, GLY586 and 6 more
  • 4CWV · Structure of bovine endothelial nitric oxide synthase heme domain in complex with… · HW8 A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, ASN340, MET341, PHE355 and 6 more
  • 4CX3 · Structure of rat neuronal nitric oxide synthase M336V D597N mutant heme domain in complex… · HW8 A800 · binds VAL336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, GLY586 and 6 more
  • 4CX5 · Structure of rat neuronal nitric oxide synthase H341L mutant heme domain in complex with… · HW8 A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, GLY586, TRP587 and 5 more
  • 3UFU · Structure of rat nitric oxide synthase heme domain in complex with 4… · HW8 A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, GLY586 and 6 more
  • 4CWV · Structure of bovine endothelial nitric oxide synthase heme domain in complex with… · HW8 A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, ASN340, MET341, PHE355 and 6 more
  • 4CX3 · Structure of rat neuronal nitric oxide synthase M336V D597N mutant heme domain in complex… · HW8 A800 · binds VAL336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, GLY586 and 6 more
  • 4CX5 · Structure of rat neuronal nitric oxide synthase H341L mutant heme domain in complex with… · HW8 A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, GLY586, TRP587 and 5 more

Residues it binds most

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

Found with

  • H4B · 5,6,7,8-tetrahydrobiopterin
  • HEM · Protoporphyrin IX containing Fe
  • ZN · Zinc ion
  • ACT · Acetate ion
  • GOL · Glycerol

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