MolNFT v1 · #186217 · protein
Rhcc in complex with O-carborane
7R6H · Tetrabrachion: “Rhcc in complex with O-carborane”. X-ray diffraction, 1 ligand (1KW), 4 pockets (best druggability 0.80). MolNFT v1 #186217 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7R6H
- Type
- protein
- Length
- 205 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tetrabrachion
- UniProt
- Q54436
- Ligands
- 1KW
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 93% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Tetrabrachion | protein | 52 | 90% helix, 0% strand | Q54436 |
| B | Tetrabrachion | protein | 51 | 96% helix, 0% strand | Q54436 |
| C | Tetrabrachion | protein | 50 | 92% helix, 0% strand | Q54436 |
Ligands and binding sites
- 1KW · ortho-carborane · ligand · 3 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 120 | 0.80 | 0.98 | 20 | 1KW |
| 2 | 105 | 0.80 | 0.98 | 16 | 1KW |
| 3 | 88 | 0.77 | 0.98 | 20 | 1KW |
| 4 | 84 | 0.72 | 0.95 | 18 | empty |
Interfaces
6 interfaces between chains.
- B–C · 1167 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 1116 Ų buried · 11 hydrogen bonds · protein-protein
- A–D · 1114 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 1087 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 101 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7R6H · RHCC in complex with o-carborane · 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 Q54436
- Elsewhere: RCSB PDB 7R6H · PDBe 7R6H · UniProt Q54436
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