MolNFT v1 · #132218 · protein
Factor xia in complex with the inhibitor methyl [(5E,8S)-8-[(6R)-6-(3- chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro- 2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-YL]CARBAMATE
5QQO · Coagulation factor XI: “Factor xia in complex with the inhibitor methyl [(5E,8S)-8-[(6R)-6-(3…”. X-ray diffraction, 2 ligands (NRJ, SO4), 2 pockets (best druggability 0.46). MolNFT v1 #132218 on GenesisL1: 3D structure, binding…
- PDB
- 5QQO
- Type
- protein
- Length
- 245 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coagulation factor XI; Met-asp-asp-asp-asp-lys-met-asp-asn-glu-cys-thr-thr-lys…
- EC
- 3.4.21.27
- UniProt
- P03951
- Ligands
- NRJ, SO4
- Pockets
- 2 · best druggability 0.46
Structure
x-ray diffraction · 2 distinct chains · 15% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor XI (EC 3.4.21.27) | protein | 238 | 15% helix, 34% strand | P03951 |
| H | Met-asp-asp-asp-asp-lys-met-asp-asn-glu-cys-thr-thr-lys- ile-lys-pro-arg | protein | 7 | 0% helix, 0% strand | — |
Ligands and binding sites
- NRJ · methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 12 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 148 | 0.46 | 0.76 | 24 | NRJ, EDO |
| 2 | 116 | 0.44 | 0.78 | 19 | EDO |
Interfaces
1 interface between chains.
- A–H · 453 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
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 P03951
- Elsewhere: RCSB PDB 5QQO · PDBe 5QQO · UniProt P03951
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