MolNFT v1 · #118294 · protein
Factor xia in complex with the inhibitor methyl ~{N}-[4-[2-[(1~{S})-1- [[4-(AMINOMETHYL)CYCLOHEXYL]CARBONYLAMINO]-2-phenyl-ETHYL]PYRIDIN-4- YL]PHENYL]CARBAMATE
5EXM · Coagulation factor xia light chain: “Factor xia in complex with the inhibitor methyl ~{N}-[4-[2-[(1~{S})-1…”. X-ray diffraction, 2 ligands (5ST, SO4), 2 pockets (best druggability 0.44). MolNFT v1 #118294 on GenesisL1: 3D structure…
- PDB
- 5EXM
- Type
- protein
- Length
- 238 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coagulation factor xia light chain
- EC
- 3.4.21.27
- UniProt
- P03951
- Ligands
- 5ST, SO4
- Pockets
- 2 · best druggability 0.44
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor xia light chain (EC 3.4.21.27) | protein | 238 | 15% helix, 34% strand | P03951 |
Ligands and binding sites
- 5ST · methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · 5 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 | 138 | 0.44 | 0.76 | 23 | 5ST, EDO |
| 2 | 100 | 0.39 | 0.76 | 19 | empty |
Modifications
Observed in the structure: 4 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 5EXM · PDBe 5EXM · UniProt P03951
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