MolNFT v1 · #110301 · protein
The complex structure of C3CER exoenzyme and GTP bound rhoa (NADH-free state)
4XSG · Transforming protein rhoa: “The complex structure of C3CER exoenzyme and GTP bound rhoa (NADH-free state)”. X-ray diffraction, 2 ligands (GSP, MG), 5 pockets (best druggability 0.82). MolNFT v1 #110301 on GenesisL1: 3D structure…
- PDB
- 4XSG
- Type
- protein
- Length
- 381 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transforming protein rhoa; ADP-ribosyltransferase
- UniProt
- P61586, Q8KNY0
- Ligands
- GSP, MG
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transforming protein rhoa | protein | 176 | 38% helix, 23% strand | P61586 |
| B | ADP-ribosyltransferase | protein | 205 | 31% helix, 29% strand | Q8KNY0 |
Ligands and binding sites
- GSP · 5'-guanosine-diphosphate-monothiophosphate · ligand · chains A
- MG · Magnesium ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 748 | 0.82 | 0.86 | 65 | empty |
| 2 | 347 | 0.62 | 0.78 | 44 | GSP, MG |
| 3 | 71 | 0.38 | 0.78 | 21 | EDO |
| 4 | 58 | 0.34 | 0.77 | 14 | empty |
| 5 | 62 | 0.29 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1432 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 4XSG · The complex structure of C3cer exoenzyme and GTP bound RhoA (NADH-free state) · the same entry in another collection · chain A against A, TM-score 1.00
- P61586 · AlphaFold monomer V2.0 prediction for transforming protein rhoa (P61586) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P61586
- Every structure of UniProt Q8KNY0
- Elsewhere: RCSB PDB 4XSG · PDBe 4XSG · UniProt P61586 · UniProt Q8KNY0
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