MolNFT v1 · #95139 · protein
Chasing acyl carrier protein through a catalytic cycle of lipid a production
4IHG · Udp-3-O-(3-HYDROXYMYRISTOYL)GLUCOSAMINE N-acyltransferase: “Chasing acyl carrier protein through a catalytic cycle of lipid a production”. X-ray diffraction, 2 ligands (FTT, PNS), 20 pockets (best druggability 0.78). MolNFT v1…
- PDB
- 4IHG
- Type
- protein
- Length
- 2,336 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Udp-3-O-(3-HYDROXYMYRISTOYL)GLUCOSAMINE N-acyltransferase; Acyl carrier protein
- EC
- 2.3.1.191
- UniProt
- P21645, G7RM21
- Ligands
- FTT, PNS
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 11 distinct chains · 23% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Udp-3-O-(3-HYDROXYMYRISTOYL)GLUCOSAMINE N-acyltransferase (EC 2.3.1.191) | protein | 334 | 15% helix, 29% strand | P21645 |
| B | Udp-3-O-(3-HYDROXYMYRISTOYL)GLUCOSAMINE N-acyltransferase (EC 2.3.1.191) | protein | 333 | 16% helix, 29% strand | P21645 |
| C | Udp-3-O-(3-HYDROXYMYRISTOYL)GLUCOSAMINE N-acyltransferase (EC 2.3.1.191) | protein | 332 | 16% helix, 30% strand | P21645 |
| D, F | Udp-3-O-(3-HYDROXYMYRISTOYL)GLUCOSAMINE N-acyltransferase (EC 2.3.1.191) | protein | 331 | 15% helix, 31% strand | P21645 |
| E | Udp-3-O-(3-HYDROXYMYRISTOYL)GLUCOSAMINE N-acyltransferase (EC 2.3.1.191) | protein | 337 | 16% helix, 29% strand | P21645 |
| G | Acyl carrier protein | protein | 63 | 65% helix, 0% strand | G7RM21 |
| H | Acyl carrier protein | protein | 72 | 56% helix, 3% strand | G7RM21 |
| I | Acyl carrier protein | protein | 49 | 61% helix, 0% strand | G7RM21 |
| J | Acyl carrier protein | protein | 75 | 55% helix, 3% strand | G7RM21 |
| K | Acyl carrier protein | protein | 69 | 58% helix, 3% strand | G7RM21 |
| L | Acyl carrier protein | protein | 10 | 40% helix, 0% strand | G7RM21 |
Ligands and binding sites
- FTT · 3-hydroxy-tetradecanoic acid · ligand · 8 copies · chains A, C, B, D, F, E
- PNS · 4'-phosphopantetheine · ligand · 6 copies · chains A, B, C, G, H, I, D, E, F, J, K, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 111 | 0.78 | 0.97 | 20 | empty |
| 2 | 103 | 0.77 | 0.97 | 20 | empty |
| 3 | 104 | 0.75 | 0.95 | 15 | empty |
| 4 | 82 | 0.75 | 0.98 | 31 | empty |
| 5 | 926 | 0.72 | 0.76 | 79 | FTT, PNS |
Interfaces
30 interfaces between chains.
- A–C · 3083 Ų buried · 36 hydrogen bonds · protein-protein
- A–B · 3064 Ų buried · 30 hydrogen bonds · protein-protein
- B–C · 3064 Ų buried · 36 hydrogen bonds · protein-protein
- D–F · 3043 Ų buried · 32 hydrogen bonds · protein-protein
- E–F · 3037 Ų buried · 32 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 cofactor (phosphopantetheinylation).
Compared structures
- 4IHG · Chasing Acyl Carrier Protein Through a Catalytic Cycle of Lipid A Production · the same entry in another collection · chain I against I, 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 P21645
- Every structure of UniProt G7RM21
- Elsewhere: RCSB PDB 4IHG · PDBe 4IHG · UniProt P21645 · UniProt G7RM21
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