Research workbench
Factor xia (pichia pastoris; C500S [C122S]) in complex with the inhibitor milvexian (bms-986177), iupac NAME:(6R,10S)-10-{4-[5- chloro-2-(4-chloro-1H-1,2,3-triazol-1-YL)PHENYL]-6- oxopyrimidin- 1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (METHENO)PYRAZOLO[4,3-B][1,7]DIAZACYCLOTETRADECIN-5(6H)-one
Analyse Factor xia (pichia pastoris; C500S [C122S]) in complex with the inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7MBO
- 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
- YXG, NAG
- Pockets
- 2 · best druggability 0.47
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor xia light chain (EC 3.4.21.27) | protein | 237 | 15% helix, 35% strand | P03951 |
Ligands and binding sites
- YXG · Milvexian · 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 | 146 | 0.47 | 0.77 | 27 | YXG |
| 2 | 61 | 0.33 | 0.76 | 20 | empty |
Modifications
Observed in the structure: 4 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 7MBO · FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian… · the same entry in another collection · chain A against A, TM-score 1.00
- P03951 · AlphaFold monomer V2.0 prediction for coagulation factor XI (P03951) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 7MBO · PDBe 7MBO · UniProt P03951
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