MolNFT v1 · #173603 · protein
Crystal structure of human CRM1 covalently modified by 2- mercaptoethanol at CYS528
7B51 · GTP-binding nuclear protein ran: “Crystal structure of human CRM1 covalently modified by 2- mercaptoethanol at CYS528”. X-ray diffraction, 2 ligands (GTP, MG), 12 pockets (best druggability 0.86). MolNFT v1 #173603 on GenesisL1: 3D…
- PDB
- 7B51
- Type
- protein
- Length
- 1,187 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- GTP-binding nuclear protein ran; Exportin-1
- UniProt
- P62826, O14980
- Ligands
- GTP, MG
- Pockets
- 12 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 70% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | GTP-binding nuclear protein ran | protein | 174 | 29% helix, 28% strand | P62826 |
| A | Exportin-1 | protein | 1013 | 77% helix, 1% strand | O14980 |
Ligands and binding sites
- GTP · Guanosine-5'-triphosphate · ligand · chains B
- MG · Magnesium ion · metal · chains B
- BME · Beta-mercaptoethanol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 682 | 0.86 | 0.90 | 107 | GTP, MG |
| 2 | 557 | 0.73 | 0.81 | 55 | empty |
| 3 | 135 | 0.69 | 0.90 | 25 | empty |
| 4 | 189 | 0.55 | 0.79 | 27 | BME |
| 5 | 182 | 0.52 | 0.78 | 24 | empty |
Interfaces
1 interface between chains.
- B–A · 2564 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (additive adduct).
Compared structures
- 7B51 · Crystal structure of human CRM1 covalently modified by 2-mercaptoethanol at Cys528 · the same entry in another collection · chain B against B, TM-score 1.00
- O14980 · AlphaFold monomer V2.0 prediction for exportin-1 (O14980) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P62826
- Every structure of UniProt O14980
- Elsewhere: RCSB PDB 7B51 · PDBe 7B51 · UniProt P62826 · UniProt O14980
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