MolNFT v1 · #118295 · protein
Factor xia (C500S [C122S]) in complex with the inhibitor methyl ~{N}- [4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl) PHENYL]PROP-2-ENOYL]AMINO]-2-phenyl-ETHYL]PYRIDIN-4- YL]PHENYL]CARBAMATE
5EXN · Coagulation factor xia light chain: “Factor xia (C500S [C122S]) in complex with the inhibitor methyl ~{N}…”. X-ray diffraction, 2 ligands (5SU, NAG), 2 pockets (best druggability 0.47). MolNFT v1 #118295 on GenesisL1: 3D structure…
- PDB
- 5EXN
- Type
- protein
- Length
- 237 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
- 5SU, NAG
- Pockets
- 2 · best druggability 0.47
Structure
x-ray diffraction · 1 distinct chain · 14% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor xia light chain (EC 3.4.21.27) | protein | 237 | 14% helix, 35% strand | P03951 |
Ligands and binding sites
- 5SU · methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 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 | 147 | 0.47 | 0.77 | 29 | 5SU |
| 2 | 76 | 0.35 | 0.76 | 17 | empty |
Modifications
Observed in the structure: 4 disulfide, 1 glycan (disulfide, N-glycosylation).
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 5EXN · PDBe 5EXN · UniProt P03951
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