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MolNFT v1 · #170647 · protein

E.COLI'S putrescine receptor potf complexed with agmatine

6YE6 · Putrescine-binding periplasmic protein: “E.COLI'S putrescine receptor potf complexed with agmatine”. X-ray diffraction, 6 ligands (JFN, ONT, AG2), 3 pockets (best druggability 0.72). MolNFT v1 #170647 on GenesisL1: 3D structure…

PDB
6YE6
Type
protein
Length
681 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Putrescine-binding periplasmic protein
UniProt
P31133
Ligands
JFN, ONT, AG2, ONW, CL, SO4
Pockets
3 · best druggability 0.72

Structure

x-ray diffraction · 2 distinct chains · 50% helix, 18% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
APutrescine-binding periplasmic proteinprotein34150% helix, 18% strandP31133
BPutrescine-binding periplasmic proteinprotein34050% helix, 18% strandP31133

Ligands and binding sites

  • JFN · (2R)-1-methoxypropan-2-amine · ligand · 15 copies · chains A, B
  • ONT · (2~{S})-1-(2-methoxyethoxy)propan-2-amine · ligand · 4 copies · chains A, B
  • AG2 · Agmatine · ligand · 2 copies · chains A, B
  • ONW · (2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine · ligand · chains A
  • CL · Chloride ion · ion · 5 copies · chains A, B
  • SO4 · Sulfate ion · ion · 4 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
19850.720.7666JFN, ONT
21600.460.7625ONT, JFN
3560.290.7419empty

Interfaces

1 interface between chains.

  • A–B · 293 Ų buried · 6 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

  • 6YE6 · E.coli's Putrescine receptor PotF complexed with Agmatine · the same entry in another collection · chain A against A, TM-score 1.00
  • P31133 · AlphaFold monomer V2.0 prediction for putrescine-binding periplasmic protein potf (P31133) · a predicted model of the same protein · chain A against A, TM-score 1.00

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