MolNFT v1 · #30562 · protein
Complex of active-site inhibited human coagulation factor viia with human soluble tissue factor in the presence of CA2+, MG2+, na+, and ZN2+
2A2Q: “Complex of active-site inhibited human coagulation factor viia with human soluble tissue factor in the…”. X-ray diffraction, 8 ligands (PBZ, GLC, FUC), 8 pockets (best druggability 0.60). MolNFT v1 #30562 on GenesisL1: 3D structure…
- PDB
- 2A2Q
- Type
- protein
- Length
- 587 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coagulation factor VII; Tissue factor
- EC
- 3.4.21.21
- UniProt
- P08709, P13726
- Ligands
- PBZ, GLC, FUC, CA, MG, ZN, NA, CL
- Pockets
- 8 · best druggability 0.60
Structure
x-ray diffraction · 3 distinct chains · 15% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | Coagulation factor VII | protein | 142 | 25% helix, 18% strand | P08709 |
| H | Coagulation factor VII (EC 3.4.21.21) | protein | 254 | 14% helix, 37% strand | P08709 |
| T | Tissue factor | protein | 191 | 10% helix, 47% strand | P13726 |
Ligands and binding sites
- PBZ · P-amino benzamidine · ligand · chains H
- GLC · alpha-D-glucopyranose · sugar · chains L
- FUC · alpha-L-fucopyranose · sugar · chains L, T
- CA · Calcium ion · metal · 6 copies · chains L, H
- MG · Magnesium ion · metal · 3 copies · chains L
- ZN · Zinc ion · metal · 2 copies · chains H
- NA · Sodium ion · metal · chains H
- CL · Chloride ion · ion · 3 copies · chains H, T
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 159 | 0.60 | 0.83 | 25 | empty |
| 2 | 76 | 0.49 | 0.83 | 16 | empty |
| 3 | 157 | 0.47 | 0.77 | 22 | empty |
| 4 | 110 | 0.45 | 0.78 | 20 | empty |
| 5 | 96 | 0.43 | 0.79 | 22 | empty |
Interfaces
3 interfaces between chains.
- L–T · 1353 Ų buried · 13 hydrogen bonds · protein-protein
- L–H · 1030 Ų buried · 16 hydrogen bonds · protein-protein
- H–T · 624 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 disulfide, 10 modified, 2 glycan (disulfide, carboxylation, O-glycosylation).
Compared structures
- 2A2Q · Complex of Active-site Inhibited Human Coagulation Factor VIIa with Human Soluble Tissue… · the same entry in another collection · chain L against L, TM-score 1.00
- P13726 · AlphaFold monomer V2.0 prediction for tissue factor (P13726) · a predicted model of the same protein · chain T against A, TM-score 0.99
- P08709 · AlphaFold monomer V2.0 prediction for coagulation factor VII (P08709) · a predicted model of the same protein · chain H against A, TM-score 0.97
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 P08709
- Every structure of UniProt P13726
- Elsewhere: RCSB PDB 2A2Q · PDBe 2A2Q · UniProt P08709 · UniProt P13726
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