MolNFT v1 · #180326 · protein
Non-ribosomal didomain (holo-pcp-C) acceptor bound state, R2577G
7KW2 · Pcp-C didomain: “Non-ribosomal didomain (holo-pcp-C) acceptor bound state, R2577G”. X-ray diffraction, 1 ligand (PNS), 11 pockets (best druggability 0.88). MolNFT v1 #180326 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7KW2
- Type
- protein
- Length
- 1,024 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pcp-C didomain
- UniProt
- Q47NR9
- Ligands
- PNS
- Pockets
- 11 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pcp-C didomain | protein | 515 | 41% helix, 19% strand | Q47NR9 |
| B | Pcp-C didomain | protein | 509 | 41% helix, 18% strand | Q47NR9 |
Ligands and binding sites
- PNS · 4'-phosphopantetheine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 801 | 0.88 | 0.91 | 115 | empty |
| 2 | 558 | 0.86 | 0.92 | 66 | empty |
| 3 | 63 | 0.71 | 0.97 | 23 | empty |
| 4 | 67 | 0.68 | 0.95 | 23 | empty |
| 5 | 412 | 0.62 | 0.77 | 50 | empty |
Interfaces
1 interface between chains.
- A–B · 425 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 cofactor (phosphopantetheinylation).
Compared structures
- 7KW2 · Non-ribosomal didomain (holo-PCP-C) acceptor bound state, R2577G · the same entry in another collection · 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 Q47NR9
- Elsewhere: RCSB PDB 7KW2 · PDBe 7KW2 · UniProt Q47NR9
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