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MolNFT v1 · #152423 · protein

Aquifex aeolicus lpxc complex with achn-975

6IH0 · Udp-3-O-acyl-N-acetylglucosamine deacetylase: “Aquifex aeolicus lpxc complex with achn-975”. X-ray diffraction, 3 ligands (A5F, A5U, ZN), 2 pockets (best druggability 0.74). MolNFT v1 #152423 on GenesisL1: 3D structure, binding…

PDB
6IH0
Type
protein
Length
267 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Udp-3-O-acyl-N-acetylglucosamine deacetylase
EC
3.5.1.108
UniProt
O67648
Ligands
A5F, A5U, ZN
Pockets
2 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 35% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AUdp-3-O-acyl-N-acetylglucosamine deacetylase (EC 3.5.1.108)protein26724% helix, 35% strandO67648

Ligands and binding sites

  • A5F · N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide · ligand · chains A
  • A5U · Methyl (2S)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl) oxycarbonylamino]butanoate · ligand · chains A
  • ZN · Zinc ion · metal · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
14460.740.8343A5F, ZN, A5U
2650.330.7618empty

Compared structures

  • 6IH0 · Aquifex aeolicus LpxC complex with ACHN-975 · the same entry in another collection · chain A against A, TM-score 1.00
  • O67648 · AlphaFold monomer V2.0 prediction for udp-3-O-acyl-N- acetylglucosamine deacetylase… · a predicted model of the same protein · chain A against A, TM-score 1.00

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