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Ligand · SMB

SMB · 2-methylbutanoic acid

SMB, 2-methylbutanoic acid (C5 H10 O2, 102.1 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 residues it binds most and the ligands found with it.

Component
SMB
Formula
C5 H10 O2
Class
ligand
Structures
4
PDB entries
2

Binding sites

SMB in 4 structures; the first of them:

  • 1UKA · Crystal structure of a meta-cleavage product hydrolase (CumD) complexed with… · SMB A1300 · binds GLY33, SER34, ALA103, PHE104, ALA129, LEU139, VAL142, TRP143 and 4 more
  • 1YA8 · Crystal Structure of Human Liver Carboxylesterase in complex with cleavage products of… · SMB A4001 · binds LEU97, PHE101, GLY142, GLY143, VAL146, SER221, LEU304, LEU363 and 1 more
  • 1UKA · Crystal structure of a meta-cleavage product hydrolase (cumd) complexed with… · SMB A1300 · binds GLY33, SER34, ALA103, PHE104, ALA129, LEU139, VAL142, TRP143 and 4 more
  • 1YA8 · Crystal structure of human liver carboxylesterase in complex with cleavage products of… · SMB A4001 · binds LEU97, PHE101, GLY142, GLY143, VAL146, SER221, LEU304, LEU363 and 1 more

Residues it binds most

LEU 10, GLY 10, HIS 8, SER 8, VAL 4, PHE 4, ALA 2, ILE 2, LYS 2, TRP 2 (residue and the binding sites it lines).

Found with

  • MVB · (1s,7s,8s,8ar)-1,2,3,7,8,8A-hexahydro-7-methyl-8-[2-[(2R,4R)-tetrahydro-4-hy droxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenol
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • SIA · N-acetyl-alpha-neuraminic acid
  • SO4 · Sulfate ion

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