MolNFT v1 · #108023 · protein
Crystal structure of the human C5A in complex with MEDI7814 a neutralising antibody
4UU9: “Crystal structure of the human C5A in complex with MEDI7814 a neutralising antibody”. X-ray diffraction, 1 ligand (SO4), 4 pockets (best druggability 0.69). MolNFT v1 #108023 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4UU9
- Type
- protein
- Length
- 596 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MEDI7814; Complement C5
- UniProt
- P01031
- Ligands
- SO4
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 5 distinct chains · 24% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, H | MEDI7814 | protein | 123 | 12% helix, 46% strand | — |
| B | MEDI7814 | protein | 109 | 3% helix, 45% strand | — |
| C | Complement C5 | protein | 65 | 69% helix, 0% strand | P01031 |
| D | Complement C5 | protein | 66 | 70% helix, 0% strand | P01031 |
| L | MEDI7814 | protein | 110 | 5% helix, 45% strand | — |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 4 copies · chains C, H, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 821 | 0.69 | 0.75 | 70 | empty |
| 2 | 163 | 0.50 | 0.78 | 28 | empty |
| 3 | 155 | 0.49 | 0.77 | 28 | empty |
| 4 | 96 | 0.37 | 0.75 | 23 | empty |
Interfaces
10 interfaces between chains.
- H–L · 973 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 963 Ų buried · 10 hydrogen bonds · protein-protein
- D–H · 519 Ų buried · 12 hydrogen bonds · protein-protein
- D–L · 485 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 484 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide (disulfide).
Compared structures
- 4UU9 · Crystal structure of the human c5a in complex with MEDI7814 a neutralising antibody · the same entry in another collection · chain L against L, TM-score 1.00
- P01031 · AlphaFold monomer V2.0 prediction for complement C5 (P01031) · a predicted model of the same protein · chain D against A, TM-score 0.90
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 P01031
- Elsewhere: RCSB PDB 4UU9 · PDBe 4UU9 · UniProt P01031
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