MolNFT v1 · #32818 · protein
Fab-fragment of enantioselective antibody complexed with finrozole
2C1P · Igk-C protein: “Fab-fragment of enantioselective antibody complexed with finrozole”. X-ray diffraction, 1 ligand (FNZ), 10 pockets (best druggability 0.67). MolNFT v1 #32818 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2C1P
- Type
- protein
- Length
- 865 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Igk-C protein; Igh-4 protein
- Ligands
- FNZ
- Pockets
- 10 · best druggability 0.67
Structure
x-ray diffraction · 4 distinct chains · 7% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Igk-C protein | protein | 217 | 6% helix, 50% strand | — |
| B | Igh-4 protein | protein | 216 | 8% helix, 54% strand | — |
| H | Igh-4 protein | protein | 215 | 10% helix, 52% strand | — |
| L | Igk-C protein | protein | 217 | 6% helix, 51% strand | — |
Ligands and binding sites
- FNZ · 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile · ligand · 2 copies · chains A, B, H, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 534 | 0.67 | 0.78 | 70 | empty |
| 2 | 322 | 0.66 | 0.81 | 29 | FNZ |
| 3 | 306 | 0.66 | 0.81 | 31 | FNZ |
| 4 | 416 | 0.57 | 0.74 | 52 | empty |
| 5 | 401 | 0.56 | 0.74 | 49 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1673 Ų buried · 18 hydrogen bonds · protein-protein
- H–L · 1646 Ų buried · 18 hydrogen bonds · protein-protein
- B–L · 364 Ų buried · 0 hydrogen bonds · protein-protein
- A–L · 117 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 2C1P · Fab-fragment of enantioselective antibody complexed with finrozole · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Elsewhere: RCSB PDB 2C1P · PDBe 2C1P
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