MolNFT v1 · #136548 · protein
Crystal structure of HDAC5 nes peptide in complex with CRM1-ran-RANBP1
5UWI · GTP-binding nuclear protein ran: “Crystal structure of HDAC5 nes peptide in complex with CRM1-ran-RANBP1”. X-ray diffraction, 2 ligands (GNP, MG), 17 pockets (best druggability 0.85). MolNFT v1 #136548 on GenesisL1: 3D structure…
- PDB
- 5UWI
- Type
- protein
- Length
- 1,354 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- GTP-binding nuclear protein ran; Ran-specific GTPase-activating protein 1; Exportin-1…
- UniProt
- P62826, P41920, P30822
- Ligands
- GNP, MG
- Pockets
- 17 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 66% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | GTP-binding nuclear protein ran | protein | 208 | 33% helix, 22% strand | P62826 |
| B | Ran-specific GTPase-activating protein 1 | protein | 129 | 14% helix, 47% strand | P41920 |
| C | Exportin-1 | protein | 1001 | 79% helix, 0% strand | P30822 |
| D | Histone deacetylase 5 | protein | 16 | 50% helix, 0% strand | — |
Ligands and binding sites
- GNP · Phosphoaminophosphonic acid-guanylate ester · ligand · chains A
- MG · Magnesium ion · metal · chains A
- GOL · Glycerol · additive · 4 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 841 | 0.85 | 0.88 | 97 | GOL |
| 2 | 626 | 0.65 | 0.75 | 58 | empty |
| 3 | 143 | 0.65 | 0.87 | 29 | GNP, MG |
| 4 | 65 | 0.63 | 0.92 | 24 | empty |
| 5 | 132 | 0.57 | 0.83 | 19 | empty |
Interfaces
4 interfaces between chains.
- A–C · 2198 Ų buried · 26 hydrogen bonds · protein-protein
- A–B · 2099 Ų buried · 28 hydrogen bonds · protein-protein
- C–D · 891 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 173 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 5UWI · Crystal Structure of HDAC5 NES Peptide in complex with CRM1-Ran-RanBP1 · the same entry in another collection · chain A against A, TM-score 1.00
- P30822 · AlphaFold monomer V2.0 prediction for exportin-1 (P30822) · a predicted model of the same protein · chain C against A, TM-score 0.99
- P41920 · AlphaFold monomer V2.0 prediction for ran-specific GTPase-activating protein 1 (P41920) · a predicted model of the same protein · chain B against A, TM-score 0.95
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 P41920
- Every structure of UniProt P30822
- Elsewhere: RCSB PDB 5UWI · PDBe 5UWI · UniProt P62826 · UniProt P41920 · UniProt P30822
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