MolNFT v1 · #92654 · protein
Crystal structure of certhrax
4GF1 · Putative ADP-ribosyltransferase certhrax: “Crystal structure of certhrax”. X-ray diffraction, 1 ligand (UNX), 9 pockets (best druggability 0.74). MolNFT v1 #92654 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4GF1
- Type
- protein
- Length
- 874 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative ADP-ribosyltransferase certhrax
- EC
- 2.4.2.-
- UniProt
- Q4MV79
- Ligands
- UNX
- Pockets
- 9 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative ADP-ribosyltransferase certhrax (EC 2.4.2.-) | protein | 433 | 48% helix, 17% strand | Q4MV79 |
| B | Putative ADP-ribosyltransferase certhrax (EC 2.4.2.-) | protein | 441 | 49% helix, 17% strand | Q4MV79 |
Ligands and binding sites
- UNX · Unknown atom or ion · ion · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 661 | 0.74 | 0.80 | 88 | UNX |
| 2 | 252 | 0.57 | 0.78 | 24 | UNX |
| 3 | 232 | 0.57 | 0.78 | 35 | UNX |
| 4 | 282 | 0.55 | 0.76 | 27 | empty |
| 5 | 117 | 0.53 | 0.82 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1040 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
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 Q4MV79
- Elsewhere: RCSB PDB 4GF1 · PDBe 4GF1 · UniProt Q4MV79
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