MolNFT v1 · #127350 · protein
ACC1 Fab fragment in complex with CII583-591 (CG10)
5MU2 · ACC1 Fab fragment heavy chain: “ACC1 Fab fragment in complex with CII583-591 (CG10)”. X-ray diffraction, 20 pockets (best druggability 0.81). MolNFT v1 #127350 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5MU2
- Type
- protein
- Length
- 3,574 residues
- Chains
- 24
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ACC1 Fab fragment heavy chain; ACC1 Fab fragment light chain; Synthetic peptide…
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 13 distinct chains · 8% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, K, M | ACC1 Fab fragment heavy chain | protein | 216 | 8% helix, 52% strand | — |
| B, D, J, L, N | ACC1 Fab fragment light chain | protein | 218 | 6% helix, 55% strand | — |
| C, I | ACC1 Fab fragment heavy chain | protein | 218 | 8% helix, 51% strand | — |
| E | ACC1 Fab fragment heavy chain | protein | 215 | 8% helix, 52% strand | — |
| F, H, P | ACC1 Fab fragment light chain | protein | 217 | 6% helix, 56% strand | — |
| G | ACC1 Fab fragment heavy chain | protein | 211 | 9% helix, 53% strand | — |
| O | ACC1 Fab fragment heavy chain | protein | 214 | 8% helix, 52% strand | — |
| X, R, S | Synthetic peptide containing the CII583-591 epitope of collagen type II | protein | 15 | 20% helix, 0% strand | — |
| Q | Synthetic peptide containing the CII583-591 epitope of collagen type II | protein | 15 | 20% helix, 0% strand | — |
| T | Synthetic peptide containing the CII583-591 epitope of collagen type II | protein | 13 | 23% helix, 0% strand | — |
| U | Synthetic peptide containing the CII583-591 epitope of collagen type II | protein | 15 | 20% helix, 0% strand | — |
| V | Synthetic peptide containing the CII583-591 epitope of collagen type II | protein | 12 | 25% helix, 0% strand | — |
| W | Synthetic peptide containing the CII583-591 epitope of collagen type II | protein | 9 | 0% helix, 0% strand | — |
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 782 | 0.81 | 0.84 | 96 | empty |
| 2 | 1175 | 0.80 | 0.82 | 122 | empty |
| 3 | 944 | 0.80 | 0.82 | 113 | empty |
| 4 | 712 | 0.78 | 0.83 | 82 | empty |
| 5 | 731 | 0.78 | 0.82 | 95 | empty |
Interfaces
50 interfaces between chains.
- I–J · 1797 Ų buried · 13 hydrogen bonds · protein-protein
- K–L · 1787 Ų buried · 15 hydrogen bonds · protein-protein
- M–N · 1783 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1776 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 1748 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 37 disulfide, 12 modified (disulfide, hydroxylation).
Compared structures
- 5MU2 · ACC1 Fab fragment in complex with CII583-591 (CG10) · the same entry in another collection · chain F against F, 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 5MU2 · PDBe 5MU2
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