MolNFT v1 · #107306 · protein
Crystal structure of 10E8 Fab in complex with a hydrocarbon-stapled HIV-1 GP41 mper peptide
4U6G · 10E8 Fab heavy chain: “Crystal structure of 10E8 Fab in complex with a hydrocarbon-stapled HIV-1 GP41 mper peptide”. X-ray diffraction, 14 pockets (best druggability 0.79). MolNFT v1 #107306 on GenesisL1: 3D structure, binding sites…
- PDB
- 4U6G
- Type
- protein
- Length
- 921 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 10E8 Fab heavy chain; 10E8 Fab light chain; Sah-MPER(662-683KKK)(B,Q)
- Pockets
- 14 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 9% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| H, A | 10E8 Fab heavy chain | protein | 232 | 6% helix, 50% strand | — |
| L | 10E8 Fab light chain | protein | 212 | 8% helix, 50% strand | — |
| B | 10E8 Fab light chain | protein | 211 | 8% helix, 50% strand | — |
| P, C | Sah-MPER(662-683KKK)(B,Q) | protein | 17 | 59% helix, 0% strand | — |
Pockets
14 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1150 | 0.79 | 0.81 | 93 | empty |
| 2 | 336 | 0.63 | 0.79 | 48 | empty |
| 3 | 237 | 0.59 | 0.80 | 31 | empty |
| 4 | 107 | 0.48 | 0.81 | 25 | empty |
| 5 | 129 | 0.45 | 0.77 | 28 | empty |
Interfaces
10 interfaces between chains.
- H–L · 2225 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 2159 Ų buried · 24 hydrogen bonds · protein-protein
- H–P · 594 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 571 Ų buried · 6 hydrogen bonds · protein-protein
- H–A · 455 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 8 disulfide, 4 modified (disulfide, nonstandard).
Compared structures
- 4U6G · Crystal structure of 10E8 Fab in complex with a hydrocarbon-stapled HIV-1 gp41 MPER… · the same entry in another collection · chain H against H, 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
- Elsewhere: RCSB PDB 4U6G · PDBe 4U6G
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