MolNFT v1 · #31821 · protein
Factor viia inhibitors: chemical optimization, preclinical pharmacokinetics, pharmacodynamics, and efficacy in a baboon thrombosis model
2B7D · Coagulation factor VII: “Factor viia inhibitors: chemical optimization, preclinical pharmacokinetics, pharmacodynamics, and efficacy…”. X-ray diffraction, 1 ligand (C1B), 9 pockets (best druggability 0.70). MolNFT v1 #31821 on…
- PDB
- 2B7D
- Type
- protein
- Length
- 497 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
- C1B
- Pockets
- 9 · best druggability 0.70
Structure
x-ray diffraction · 3 distinct chains · 11% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | Coagulation factor VII | protein | 94 | 11% helix, 31% strand | P08709 |
| H | Coagulation factor VII (EC 3.4.21.21) | protein | 254 | 11% helix, 37% strand | P08709 |
| T | Tissue factor | protein | 149 | 11% helix, 43% strand | P13726 |
Ligands and binding sites
- C1B · (2R)-2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-6,2'-dihydroxy-5'-ureidomethyl-biphenyl-3-yl]-succinic acid · ligand · chains H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 246 | 0.70 | 0.86 | 40 | empty |
| 2 | 85 | 0.48 | 0.82 | 17 | empty |
| 3 | 159 | 0.46 | 0.76 | 21 | empty |
| 4 | 108 | 0.46 | 0.79 | 25 | empty |
| 5 | 141 | 0.44 | 0.76 | 28 | C1B |
Interfaces
3 interfaces between chains.
- L–H · 986 Ų buried · 13 hydrogen bonds · protein-protein
- L–T · 908 Ų buried · 11 hydrogen bonds · protein-protein
- H–T · 694 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide (disulfide).
Compared structures
- 2B7D · Factor VIIa Inhibitors: Chemical Optimization, Preclinical Pharmacokinetics… · the same entry in another collection · chain L against L, TM-score 1.00
- 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
- P13726 · AlphaFold monomer V2.0 prediction for tissue factor (P13726) · a predicted model of the same protein · chain T 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 2B7D · PDBe 2B7D · UniProt P08709 · UniProt P13726
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