Research workbench
Monoclinic human insulin in complex with P-coumaric acid
Analyse Monoclinic human insulin in complex with P-coumaric acid in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6TC2
- Type
- protein
- Length
- 296 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Insulin
- UniProt
- P01308
- Ligands
- HC4, ZN, PO4, SCN
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 7 distinct chains · 60% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E, G, I, K | Insulin | protein | 21 | 57% helix, 14% strand | P01308 |
| B | Insulin | protein | 29 | 48% helix, 17% strand | P01308 |
| D | Insulin | protein | 28 | 71% helix, 11% strand | P01308 |
| F | Insulin | protein | 26 | 54% helix, 12% strand | P01308 |
| H | Insulin | protein | 29 | 72% helix, 10% strand | P01308 |
| J | Insulin | protein | 30 | 47% helix, 10% strand | P01308 |
| L | Insulin | protein | 28 | 68% helix, 11% strand | P01308 |
Ligands and binding sites
- HC4 · 4'-hydroxycinnamic acid · ligand · 5 copies · chains C, D, J, L, H, B, G, F, K
- ZN · Zinc ion · metal · 2 copies · chains B, F, J, D, H, L
- PO4 · Phosphate ion · ion · 3 copies · chains B, F, J, H, K, L
- SCN · Thiocyanate ion · ion · chains D, H, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 569 | 0.77 | 0.83 | 67 | PO4, HC4 |
| 2 | 143 | 0.73 | 0.92 | 26 | HC4 |
| 3 | 102 | 0.72 | 0.93 | 20 | HC4 |
| 4 | 59 | 0.44 | 0.82 | 16 | SCN, HC4 |
| 5 | 78 | 0.36 | 0.76 | 18 | empty |
Interfaces
35 interfaces between chains.
- I–J · 813 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 797 Ų buried · 14 hydrogen bonds · protein-protein
- F–H · 716 Ų buried · 10 hydrogen bonds · protein-protein
- E–F · 715 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 671 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 disulfide (disulfide).
Compared structures
- 6TC2 · Monoclinic human insulin in complex with p-coumaric acid · 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
- Every structure of UniProt P01308
- Elsewhere: RCSB PDB 6TC2 · PDBe 6TC2 · UniProt P01308
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