MolNFT v1 · #74024 · protein
Crystal structure of S25-39 in complex with KDO(2.8)KDO
3OKL · S25-39 Fab (IGG1K) light chain: “Crystal structure of S25-39 in complex with KDO(2.8)KDO”. X-ray diffraction, 3 ligands (KDA, KDO, ZN), 5 pockets (best druggability 0.63). MolNFT v1 #74024 on GenesisL1: 3D structure, binding sites…
- PDB
- 3OKL
- Type
- protein
- Length
- 441 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- S25-39 Fab (IGG1K) light chain; S25-39 Fab (IGG1K) heavy chain
- Ligands
- KDA, KDO, ZN
- Pockets
- 5 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 7% helix, 51% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | S25-39 Fab (IGG1K) light chain | protein | 219 | 7% helix, 53% strand | — |
| B | S25-39 Fab (IGG1K) heavy chain | protein | 222 | 7% helix, 49% strand | — |
Ligands and binding sites
- KDA · prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosidonic acid · ligand · chains A, B
- KDO · 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid · sugar · chains A, B
- ZN · Zinc ion · metal · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 603 | 0.63 | 0.74 | 66 | empty |
| 2 | 66 | 0.51 | 0.86 | 20 | empty |
| 3 | 215 | 0.50 | 0.76 | 37 | empty |
| 4 | 69 | 0.28 | 0.73 | 19 | KDA, KDO |
| 5 | 66 | 0.27 | 0.73 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1816 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 3OKL · Crystal structure of S25-39 in complex with Kdo(2.8)Kdo · 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 3OKL · PDBe 3OKL
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