MolNFT v1 · #107215 · protein
Lpxc from A.AAEOLICUS in complex with the mmp inhibitor 4-[[4-(4- CHLOROPHENOXY)PHENYL]SULFANYLMETHYL]TETRAHYDROPYRAN-4-carbohydroxamic acid - compound 2
4U3B · Udp-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase: “Lpxc from A.AAEOLICUS in complex with the mmp inhibitor 4-[[4-(4…”. X-ray diffraction, 3 ligands (3BW, ZN, CL), 2 pockets (best druggability 0.73). MolNFT v1 #107215 on…
- PDB
- 4U3B
- Type
- protein
- Length
- 267 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Udp-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase
- EC
- 3.5.1.-
- UniProt
- O67648
- Ligands
- 3BW, ZN, CL
- Pockets
- 2 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Udp-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase (EC 3.5.1.-) | protein | 267 | 24% helix, 35% strand | O67648 |
Ligands and binding sites
- 3BW · 4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · 2 copies · chains A
- IMD · Imidazole · additive · 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 462 | 0.73 | 0.82 | 44 | CL, 3BW |
| 2 | 65 | 0.36 | 0.78 | 18 | empty |
Compared structures
- 4U3B · LpxC from A.Aaeolicus in complex with the MMP inhibitor… · 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
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt O67648
- Elsewhere: RCSB PDB 4U3B · PDBe 4U3B · UniProt O67648
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