MolNFT v1 · #142966 · protein
Crystal structure HPIC1 Y101F/F138S
6AL8 · 12-epi-hapalindole C/U synthase: “Crystal structure HPIC1 Y101F/F138S”. X-ray diffraction, 1 ligand (CA), 12 pockets (best druggability 0.82). MolNFT v1 #142966 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6AL8
- Type
- protein
- Length
- 769 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 12-epi-hapalindole C/U synthase
- UniProt
- A0A076NBW8
- Ligands
- CA
- Pockets
- 12 · best druggability 0.82
Structure
x-ray diffraction · 3 distinct chains · 0% helix, 42% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | 12-epi-hapalindole C/U synthase | protein | 197 | 0% helix, 45% strand | A0A076NBW8 |
| B | 12-epi-hapalindole C/U synthase | protein | 200 | 0% helix, 45% strand | A0A076NBW8 |
| E | 12-epi-hapalindole C/U synthase | protein | 175 | 0% helix, 37% strand | A0A076NBW8 |
Ligands and binding sites
- CA · Calcium ion · metal · 9 copies · chains A, B, D, E
- EDO · 1,2-ethanediol · additive · chains A, B
- DMS · Dimethyl sulfoxide · additive · chains E
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 174 | 0.82 | 0.96 | 24 | DMS, TRS |
| 2 | 186 | 0.82 | 0.96 | 25 | empty |
| 3 | 160 | 0.82 | 0.97 | 24 | empty |
| 4 | 162 | 0.81 | 0.96 | 24 | empty |
| 5 | 123 | 0.69 | 0.90 | 27 | empty |
Interfaces
4 interfaces between chains.
- D–E · 927 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 893 Ų buried · 13 hydrogen bonds · protein-protein
- B–D · 147 Ų buried · 2 hydrogen bonds · protein-protein
- A–E · 17 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6AL8 · Crystal structure HpiC1 Y101F/F138S · 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 A0A076NBW8
- Elsewhere: RCSB PDB 6AL8 · PDBe 6AL8 · UniProt A0A076NBW8
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